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1 : : !!****m* ABINIT/m_chkinp
2 : : !! NAME
3 : : !! m_chkinp
4 : : !!
5 : : !! FUNCTION
6 : : !! Check consistency of Abinit input data against itself.
7 : : !!
8 : : !! COPYRIGHT
9 : : !! Copyright (C) 1998-2026 ABINIT group (DCA, XG, GMR, MKV, DRH, MVer, MG)
10 : : !! This file is distributed under the terms of the
11 : : !! GNU General Public License, see ~abinit/COPYING
12 : : !! or http://www.gnu.org/copyleft/gpl.txt .
13 : : !!
14 : : !! SOURCE
15 : :
16 : : #if defined HAVE_CONFIG_H
17 : : #include "config.h"
18 : : #endif
19 : :
20 : : #include "abi_common.h"
21 : :
22 : : module m_chkinp
23 : :
24 : : use defs_basis
25 : : use m_gwdefs
26 : : use m_abicore
27 : : use m_errors
28 : : use m_xmpi
29 : : use m_xomp
30 : : use libxc_functionals
31 : : use m_dtset
32 : :
33 : : use defs_datatypes, only : pspheader_type
34 : : use defs_abitypes, only : MPI_type
35 : : use m_numeric_tools, only : iseven, isdiagmat, wrap2_zero_one
36 : : use m_symtk, only : sg_multable, chkorthsy, symmetrize_xred
37 : : use m_fstrings, only : string_in, sjoin, itoa
38 : : use m_geometry, only : metric
39 : : use m_bz_mesh, only : isamek
40 : : use m_fftcore, only : fftalg_has_mpi
41 : : use m_exit, only : get_timelimit
42 : : use m_parser, only : chkdpr, chkint, chkint_eq, chkint_ge, chkint_le, chkint_ne
43 : : use m_pawpsp, only : pawpsp_check_corefile
44 : : use m_mep
45 : :
46 : : implicit none
47 : :
48 : : private
49 : : !!***
50 : :
51 : : public :: chkinp
52 : : !!***
53 : :
54 : : contains
55 : : !!***
56 : :
57 : : !!****f* ABINIT/chkinp
58 : : !! NAME
59 : : !! chkinp
60 : : !!
61 : : !! FUNCTION
62 : : !! Check consistency of input data against itself.
63 : : !! Please: use the alphabetic order
64 : : !! Please: use the routines chkint_eq, chkint_ne, chkint_ge, chkint_le, and chkdpr
65 : : !!
66 : : !! INPUTS
67 : : !! dtsets(0:ndtset_alloc)=<type datafiles_type>contains all input variables
68 : : !! iout=unit number for output file
69 : : !! mpi_enregs(0:ndtset_alloc)=information about MPI parallelization
70 : : !! ndtset=number of datasets
71 : : !! ndtset_alloc=number of datasets, corrected for allocation of at least one data set.
72 : : !! npsp=number of pseudopotentials
73 : : !! pspheads(npsp)=<type pspheader_type>all the important information from the
74 : : !! pseudopotential file header, as well as the psp file name
75 : : !! comm: MPI communicator (MPI_COMM_WORLD)
76 : : !!
77 : : !! OUTPUT
78 : : !!
79 : : !! SOURCE
80 : :
81 : 1445 : subroutine chkinp(dtsets, iout, mpi_enregs, ndtset, ndtset_alloc, npsp, pspheads, comm)
82 : :
83 : : !Arguments ------------------------------------
84 : : !scalars
85 : : integer,intent(in) :: iout,ndtset,ndtset_alloc,npsp, comm
86 : : type(MPI_type),intent(in) :: mpi_enregs(0:ndtset_alloc)
87 : : !arrays
88 : : type(dataset_type),intent(in) :: dtsets(0:ndtset_alloc)
89 : : type(pspheader_type),intent(in) :: pspheads(npsp)
90 : :
91 : : !Local variables-------------------------------
92 : : !scalars
93 : : integer :: bantot,fixed_mismatch,ia,iatom,ib,iband,idtset,ierr,iexit,ii,iimage,ikpt,intimage,ierrgrp!,ilang
94 : : integer :: ipsp,isppol,isym,itypat,iz,jdtset,jj,kk,lpawu,maxiatsph,maxidyn,minplowan_iatom,maxplowan_iatom
95 : : integer :: mband,miniatsph,minidyn,mod10,mpierr,all_nprocs
96 : : integer :: mu,natom,nfft,nfftdg,nkpt,nloc_mem,nlpawu
97 : : integer :: nproc,nthreads,nspden,nspinor,nsppol,optdriver,mismatch_fft_tnons,response !,so_psp
98 : : integer :: fftalg,fftalga,usepaw,usewvl
99 : : integer :: ttoldfe,ttoldff,ttolrff,ttolvrs,ttolwfr,ttoldmag
100 : : logical :: test,twvl,allowed,berryflag
101 : : logical :: wvlbigdft=.false.
102 : : logical :: xc_is_lda,xc_is_gga,xc_is_mgga,xc_is_hybrid,xc_is_pot_only,xc_need_kden
103 : : real(dp) :: dotval,dz,norm_spinat,norm_spinaxis,sumalch,summix,sumocc,ucvol,wvl_hgrid,zatom,zval
104 : : character(len=1000) :: msg
105 [ + + + + : 184960 : type(dataset_type) :: dt
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106 : : character(len=fnlen) :: corewf_str
107 : : logical :: corewf_exist
108 : : !arrays
109 : : integer :: cond_values(4)!,nprojmax(0:3)
110 : : integer :: gpu_devices(12)=(/-2,-2,-2,-2,-2,-2,-2,-2,-2,-2,-2,-2/)
111 : 1445 : integer,allocatable :: ierr_dtset(:)
112 : : real(dp) :: gmet(3,3),gprimd(3,3),rmet(3,3),rprimd(3,3)
113 : 1445 : real(dp),allocatable :: frac(:,:),tnons_new(:,:),xred(:,:), my_xred(:,:), xshift(:,:)
114 : : character(len=32) :: cond_string(4)
115 : : character(len=32) :: input_name
116 [ + + ]: 4335 : type(libxc_functional_type) :: xcfunc(2)
117 : : ! *************************************************************************
118 : :
119 : : DBG_ENTER("COLL")
120 : :
121 : 1445 : all_nprocs = xmpi_comm_size(comm)
122 : :
123 : : !Some initialisations
124 [ + + ]: 7225 : cond_string(1:4)='#####'
125 : 1445 : cond_values(1:4)=(/0,0,0,0/)
126 [ - + + - : 4335 : ABI_MALLOC(ierr_dtset,(ndtset_alloc))
+ - + - -
+ - + -
+ ]
127 [ + + ]: 8458 : ierr_dtset=0
128 : :
129 : : !Do loop on idtset (allocate statements are present)
130 [ + + ]: 8458 : do idtset=1,ndtset_alloc
131 [ - + ]: 7013 : if(mpi_enregs(idtset)%me<0) cycle
132 : 7013 : jdtset=dtsets(idtset)%jdtset
133 [ + + ]: 7013 : if(ndtset==0)jdtset=0
134 : 7013 : ierr=0
135 : :
136 [ + + ]: 7013 : if(jdtset/=0)then
137 : 6614 : write(msg, '(a,a,a,i4,a)' ) ch10,' chkinp: Checking input parameters for consistency,',' jdtset=',jdtset,'.'
138 : : else
139 : 399 : write(msg, '(a,a)' ) ch10,' chkinp: Checking input parameters for consistency.'
140 : : end if
141 : 7013 : call wrtout(iout,msg)
142 : 7013 : call wrtout(std_out,msg)
143 : :
144 : : ! Will test directly on the dataset "dt"
145 [ - + - + : 7013 : dt = dtsets(idtset)%copy()
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- + - + ]
146 : :
147 : : ! count nominal valence electrons according to ziontypat
148 : 7013 : zval=zero
149 [ + + ]: 45079 : do iatom=1,dt%natom
150 : 45079 : zval=zval+dt%ziontypat(dt%typat(iatom))
151 : : end do
152 : :
153 : : ! Copy or initialize locally a few input dataset values
154 : 7013 : fftalg =dt%ngfft(7)
155 : 7013 : fftalga =fftalg/100!; fftalgc=mod(fftalg,10)
156 : : nthreads = xomp_get_num_threads(.true.)
157 : 7013 : natom =dt%natom
158 : 7013 : nkpt =dt%nkpt
159 : 7013 : nspden =dt%nspden
160 : 7013 : nspinor =dt%nspinor
161 : 7013 : nsppol =dt%nsppol
162 : 7013 : optdriver=dt%optdriver
163 : 7013 : usepaw =dt%usepaw
164 : 7013 : usewvl =dt%usewvl
165 [ + + ]: 7013 : intimage=1 ; if(dtsets(idtset)%nimage>2)intimage=2
166 [ + + + + ]: 91169 : rprimd(:,:)=dtsets(idtset)%rprimd_orig(:,:,intimage) ! For the purpose of checking symmetries
167 : 7013 : response=0
168 : : if(dt%rfelfd/=0.or.dt%rfphon/=0.or.dt%rfstrs/=0.or.dt%rfddk/=0 &
169 : : & .or.dt%rf2_dkdk/=0.or.dt%rf2_dkde/=0.or.dt%rfmagn/=0.or.dt%d3e_pert1_elfd/=0 &
170 : : & .or.dt%d3e_pert2_elfd/=0.or.dt%d3e_pert3_elfd/=0.or.dt%d3e_pert1_phon/=0 &
171 [ + + + + : 7013 : & .or.dt%d3e_pert2_phon/=0.or.dt%d3e_pert3_phon/=0) response=1
+ + + + +
+ + + + +
+ - + - +
+ + - -
+ ]
172 : 7013 : call metric(gmet,gprimd,-1,rmet,rprimd,ucvol)
173 : 7013 : nproc=mpi_enregs(idtset)%nproc
174 : :
175 : : ! Some properties of the XC functional
176 [ + + ]: 7013 : if (dt%ixc>=0) then
177 : 5820 : xc_is_lda=((dt%ixc>=1.and.dt%ixc<=10).or.dt%ixc==50)
178 : 5820 : xc_is_gga=((dt%ixc>=11.and.dt%ixc<=16).or.(dt%ixc>=23.and.dt%ixc<=39))
179 : 5820 : xc_is_mgga=(dt%ixc>=31.and.dt%ixc<=35)
180 : 5820 : xc_is_pot_only=.false.
181 : 5820 : xc_is_hybrid=(dt%ixc==40.or.dt%ixc==41.or.dt%ixc==42)
182 [ + + - + ]: 5820 : xc_need_kden=(dt%ixc==31.or.dt%ixc==34.or.dt%ixc==35)
183 : : else
184 : 1193 : call libxc_functionals_init(dt%ixc,nspden,xc_functionals=xcfunc,xc_tb09_c=dt%xc_tb09_c)
185 : 1193 : xc_is_lda=libxc_functionals_islda(xc_functionals=xcfunc)
186 : 1193 : xc_is_gga=libxc_functionals_isgga(xc_functionals=xcfunc)
187 : 1193 : xc_is_mgga=libxc_functionals_ismgga(xc_functionals=xcfunc)
188 : 1193 : xc_is_pot_only=libxc_functionals_is_potential_only(xc_functionals=xcfunc)
189 : 1193 : xc_is_hybrid=libxc_functionals_is_hybrid(xc_functionals=xcfunc)
190 : 1193 : xc_need_kden=libxc_functionals_needs_tau(xc_functionals=xcfunc)
191 : 1193 : call libxc_functionals_end(xc_functionals=xcfunc)
192 : : end if
193 : :
194 : : ! =====================================================================================================
195 : : ! Check the values of variables, using alphabetical order
196 : : ! PLEASE: use the routines chkint_eq, chkint_ne, chkint_ge, chkint_le, chkdpr
197 : :
198 : : ! iomode Must be one of 0, 1, 3
199 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'iomode',dt%iomode,3, [IO_MODE_FORTRAN,IO_MODE_MPI,IO_MODE_ETSF],iout)
200 : : ! However, if mpi_io is not enabled, must be one of 0, 3.
201 : : if(xmpi_mpiio==0)then
202 : : cond_string(1)='enable_mpi_io' ; cond_values(1)=0
203 : : ! Make sure that iomode is 0 or 3
204 : : call chkint_eq(1,1,cond_string,cond_values,ierr,'iomode',dt%iomode,2,[IO_MODE_FORTRAN,IO_MODE_ETSF],iout)
205 : : end if
206 [ - + - - ]: 7013 : if (dt%iomode == IO_MODE_NETCDF .and. dt%npspinor == 2) then
207 : 0 : ABI_ERROR_NOSTOP("npspinor == 2 not compatible with netcdf", ierr)
208 : : end if
209 : :
210 : : ! accuracy
211 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'accuracy',dt%accuracy,7,(/0,1,2,3,4,5,6/),iout)
212 : :
213 : : ! adpimd
214 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'accuracy',dt%adpimd,2,(/0,1/),iout)
215 : :
216 : : ! amu Check that atomic masses are > 0 if ionmov = 1
217 [ + + ]: 14286 : do iimage=1,dt%nimage
218 [ + + ]: 14286 : if (dt%ionmov==1) then
219 [ + + ]: 14 : do itypat=1,dt%ntypat
220 : 8 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
221 : 8 : write(input_name,'(a4,i2,a1,i2,a1)')'amu(',itypat,',',iimage,')'
222 : 14 : call chkdpr(1,1,cond_string,cond_values,ierr,input_name,dt%amu_orig(itypat,iimage),1,tol8,iout)
223 : : end do
224 : : end if
225 : : end do
226 : :
227 : : ! autoparal
228 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'autoparal',dt%autoparal,5,(/0,1,2,3,4/),iout)
229 [ + + + + : 7013 : if(dt%chkparal/=0.and.(dt%autoparal/=0.and.dt%optdriver/=RUNL_GSTATE)) then
- + ]
230 : 0 : cond_string(1)='optdriver' ; cond_values(1)=dt%optdriver
231 : 0 : cond_string(2)='chkparal' ; cond_values(2)=dt%chkparal
232 : 0 : call chkint_eq(2,2,cond_string,cond_values,ierr,'autoparal',dt%autoparal,1,(/0/),iout)
233 : : end if
234 [ - + ]: 7013 : if (dt%gpu_option/=ABI_GPU_DISABLED) then ! At present (v10.8.1), autoparal is not available with GPU
235 : 0 : cond_string(1)='gpu_option' ; cond_values(1)=dt%gpu_option
236 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'autoparal',dt%autoparal,1,(/0/),iout)
237 [ # # ]: 0 : if(dt%autoparal/=0) then
238 : : write(msg,'(3a)')&
239 : 0 : "autoparal is not supported with GPU enabled.",ch10,&
240 : 0 : "Action: remove 'autoparal' from input and set 'np_spkpt' and 'npband' accordingly."
241 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
242 : : end if
243 : : end if
244 : :
245 : :
246 : : ! auxc_scal
247 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'auxc_scal',dt%auxc_scal,1,0.0_dp,iout)
248 : :
249 : : ! bdberry
250 : : if(dt%berryopt>0.and.dt%nberry>0.and.&
251 : : dt%berryopt/= 4.and.dt%berryopt/= 6.and.dt%berryopt/= 7.and.&
252 [ + + + - ]: 7013 : dt%berryopt/=14.and.dt%berryopt/=16.and.dt%berryopt/=17) then
253 [ # # ]: 0 : do ii=1,2*nsppol
254 : 0 : cond_string(1)='berryopt' ; cond_values(1)=dt%berryopt
255 : 0 : cond_string(2)='nberry' ; cond_values(2)=dt%nberry
256 : 0 : write(input_name,'(a4,i1,a1)')'bdberry(',ii,')'
257 : 0 : call chkint_ge(2,2,cond_string,cond_values,ierr,input_name,dt%bdberry(ii),1,iout)
258 : : end do
259 : : ! bdberry(2) must be greater than bdberry(1)
260 : 0 : cond_string(1)='berryopt' ; cond_values(1)=dt%berryopt
261 : 0 : cond_string(2)='nberry' ; cond_values(2)=dt%nberry
262 : 0 : cond_string(3)='bdberry(1)' ; cond_values(3)=dt%bdberry(1)
263 : 0 : call chkint_ge(3,3,cond_string,cond_values,ierr,'bdberry(2)',dt%bdberry(2),dt%bdberry(1),iout)
264 [ # # ]: 0 : if(nsppol==2)then
265 : : ! bdberry(4) must be greater than bdberry(3)
266 : 0 : cond_string(1)='berryopt' ; cond_values(1)=dt%berryopt
267 : 0 : cond_string(2)='nberry' ; cond_values(2)=dt%nberry
268 : 0 : cond_string(3)='bdberry(3)' ; cond_values(3)=dt%bdberry(3)
269 : 0 : call chkint_ge(3,3,cond_string,cond_values,ierr,'bdberry(4)',dt%bdberry(4),dt%bdberry(3),iout)
270 : : end if
271 : : ! Make sure all nband(nkpt) are >= bdberry
272 [ # # ]: 0 : do isppol=1,nsppol
273 [ # # ]: 0 : do ikpt=1,nkpt
274 [ # # ]: 0 : if (dt%nband(ikpt+(isppol-1)*nkpt)<=dt%bdberry(2*isppol)) then
275 : 0 : cond_string(1)='ikpt' ; cond_values(1)=ikpt
276 : 0 : cond_string(2)='isppol' ; cond_values(2)=isppol
277 : 0 : cond_string(3)='nband' ; cond_values(3)=dt%nband(ikpt+(isppol-1)*nkpt)
278 : : call chkint_le(0,3,cond_string,cond_values,ierr,&
279 : 0 : 'bdberry',dt%bdberry(2*isppol),dt%nband(ikpt+(isppol-1)*nkpt),iout)
280 [ # # ]: 0 : if(ierr==1)exit
281 : : end if
282 : : end do
283 : : end do
284 : : end if
285 : :
286 : : ! berryopt must be between -3 to +4, 6,7,14,16,17
287 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'berryopt',dt%berryopt,13,(/-3,-2,-1,0,1,2,3,4,6,7,14,16,17/),iout)
288 : : ! berryopt must be positive when mkmem==0
289 [ - + ]: 7013 : if(dt%mkmem==0)then
290 : 0 : cond_string(1)='mkmem' ; cond_values(1)=dt%mkmem
291 : 0 : call chkint_ge(1,1,cond_string,cond_values,ierr,'berryopt',dt%berryopt,0,iout)
292 : : end if
293 : : ! berryopt must be positive when occopt/=1
294 [ + + ]: 7013 : if(dt%occopt/=1)then
295 : 3007 : cond_string(1)='occopt' ; cond_values(1)=dt%occopt
296 : 3007 : call chkint_ge(1,1,cond_string,cond_values,ierr,'berryopt',dt%berryopt,0,iout)
297 : : end if
298 : : ! berryopt cannot be 4,6,7,14,16,17 when toldfe, tolvrs, toldff and tolrff are zero (or negative)
299 [ + + + + : 48935 : if (any(dt%berryopt== [4,6,7,14,16,17] ) ) then
+ + ]
300 : 26 : cond_string(1)='berryopt' ; cond_values(1)=dt%berryopt
301 : : call chkdpr(1,1,cond_string,cond_values,ierr,'max(toldfe,toldff,tolrff,tolvrs,toldmag)',&
302 : 26 : max(dt%toldfe,dt%toldff,dt%tolrff,dt%tolvrs,dt%toldmag),1,tol16*tol16,iout)
303 : : endif
304 : : ! Non-zero berryopt and usepaw==1 cannot be done unless response==0
305 [ + + + + ]: 7013 : if (usepaw==1.and.dt%berryopt/=0) then
306 : 30 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
307 : 30 : cond_string(2)='berryopt' ; cond_values(2)=dt%berryopt
308 : 30 : call chkint_eq(1,2,cond_string,cond_values,ierr,'response',response,1,(/0/),iout)
309 : : end if
310 : : ! Non-zero berryopt and usepaw==1 and kptopt/=3 cannot be done unless symmorphi=0
311 : : ! (that is, nonsymmorphic symmetries do not work yet
312 : : ! Update MT 2017-05-31: nonsymmorphic symmetries seem also to be an issue for NCPP
313 [ + + + + : 7013 : if (usepaw==1.and.dt%berryopt/=0.and.dt%kptopt/=3) then
+ + ]
314 : : !if (clldt%berryopt/=0.and.dt%kptopt/=3) then
315 : 26 : cond_string(1)='usepaw'; cond_values(1)=usepaw
316 : 26 : cond_string(2)='berryopt'; cond_values(2)=dt%berryopt
317 : 26 : cond_string(3)='kptopt'; cond_values(3)=dt%kptopt
318 : 26 : call chkint_eq(1,3,cond_string,cond_values,ierr,'symmorphi',dt%symmorphi,1,(/0/),iout)
319 : : end if
320 : : ! Restrictions for berryopt=4,6,7,14,16,17
321 : 7013 : if (usepaw==1.and.&
322 : : (dt%berryopt== 4.or.dt%berryopt== 6.or.dt%berryopt== 7.or.&
323 : : dt%berryopt==14.or.dt%berryopt==16.or.dt%berryopt==17)) then
324 : : ! if (nsppol==2.and.nproc>1) then
325 : : ! write(msg,'(3a)') &
326 : : !& 'For berryopt = 4,6,7,14,16,17 and nsppol=2, nproc must = 1 ',ch10,&
327 : : !& 'Action: change number of processes'
328 : : ! ABI_ERROR_NOSTOP(msg, ierr)
329 : : ! end if
330 : : end if
331 : : ! berryopt.GE.4 and usepaw==1 and kpt // requires nproc to be a divisor of nkpt
332 [ + + + + : 7013 : if (usepaw==1 .and. dt%berryopt.GE.4 .and. nproc>1 .and. mod(dt%nkpt,nproc)/=0) then
+ + - + ]
333 : : write(msg, '(3a)' )&
334 : 0 : 'For berryopt >= 4 with PAW in parallel, nproc must be a divisor of nkpt ',ch10,&
335 : 0 : 'Action: change number of processes or kpts such that nproc divides nkpt evenly'
336 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
337 : : end if
338 : :
339 : : ! Finite electric/displacement field checks
340 [ + + ]: 7013 : if (dt%berryopt==4) then
341 : : if (maxval(abs(dt%dfield(1:3)))>tiny(0.0_dp).or.&
342 : : maxval(abs(dt%red_dfield(1:3)))>tiny(0.0_dp).or.&
343 [ - + + - : 442 : maxval(abs(dt%red_efield(1:3)))>tiny(0.0_dp).or.&
+ + - + +
- + + - +
+ - + + -
+ + - + +
+ - + - +
- - + ]
344 : : maxval(abs(dt%red_efieldbar(1:3)))>tiny(0.0_dp)) then
345 : : write(msg,'(5a)' ) &
346 : 0 : 'When berryopt==4, only efield is needed, other input field',ch10,&
347 : 0 : '(dfield,red_dfield,red_efield,red_efieldbar) should be zero.',ch10,&
348 : 0 : 'Action: delete unneeded field in input file.'
349 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
350 : : end if
351 : : end if
352 [ - + ]: 7013 : if (dt%berryopt==14) then
353 : : if (maxval(abs(dt%dfield(1:3)))>tiny(0.0_dp).or.&
354 : : maxval(abs(dt%red_dfield(1:3)))>tiny(0.0_dp).or.&
355 [ # # # # : 0 : maxval(abs(dt%red_efield(1:3)))>tiny(0.0_dp).or.&
# # # # #
# # # # #
# # # # #
# # # # #
# # # # #
# # # ]
356 : : maxval(abs(dt%efield(1:3)))>tiny(0.0_dp)) then
357 : : write(msg,'(5a)') &
358 : 0 : 'When berryopt==14, only red_efieldbar is needed, other input field',ch10,&
359 : 0 : '(dfield,red_dfield,efield,red_efield) should be zero.',ch10,&
360 : 0 : 'Action: delete unneeded field in input file.'
361 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
362 : : end if
363 : : end if
364 [ - + ]: 7013 : if (dt%berryopt==6) then
365 : : if (maxval(abs(dt%red_dfield(1:3)))>tiny(0.0_dp).or.&
366 [ # # # # : 0 : maxval(abs(dt%red_efield(1:3)))>tiny(0.0_dp).or.&
# # # # #
# # # # #
# # # # #
# # # #
# ]
367 : : maxval(abs(dt%red_efieldbar(1:3)))>tiny(0.0_dp)) then
368 : : write(msg,'(5a)') &
369 : 0 : 'When berryopt==6, only dfield and efield are needed, other input field',ch10,&
370 : 0 : '(red_dfield,red_efield,red_efieldbar) should be zero.',ch10,&
371 : 0 : 'Action: delete unneeded field in input file.'
372 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
373 : : end if
374 : : end if
375 [ - + ]: 7013 : if (dt%berryopt==16) then
376 : : if (maxval(abs(dt%dfield(1:3)))>tiny(0.0_dp).or.&
377 [ # # # # : 0 : maxval(abs(dt%efield(1:3)))>tiny(0.0_dp).or.&
# # # # #
# # # # #
# # # # #
# # # #
# ]
378 : : maxval(abs(dt%red_efieldbar(1:3)))>tiny(0.0_dp)) then
379 : : write(msg,'(5a)') &
380 : 0 : 'When berryopt==16, only red_dfield and red_efield are needed, other input field',ch10,&
381 : 0 : '(dfield,efield,red_efieldbar) should be zero.',ch10,&
382 : 0 : 'Action: delete unneeded field in input file.'
383 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
384 : : end if
385 : : end if
386 [ - + ]: 7013 : if (dt%berryopt==17) then
387 : : if (maxval(abs(dt%dfield(1:3)))>tiny(0.0_dp).or.&
388 [ # # # # : 0 : maxval(abs(dt%efield(1:3)))>tiny(0.0_dp).or.&
# # # # #
# # # # #
# # # # #
# # # #
# ]
389 : : maxval(abs(dt%red_efield(1:3)))>tiny(0.0_dp)) then
390 : : write(msg,'(5a)') &
391 : 0 : 'When berryopt==17, only red_dfield and red_efieldbar are needed, other input field',ch10,&
392 : 0 : '(dfield,efield,red_efield) should be zero.',ch10,&
393 : 0 : 'Action: delete unneeded field in input file.'
394 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
395 : : end if
396 : : if ((dt%jfielddir(1)/=1.and.dt%jfielddir(1)/=2).or.&
397 [ # # # # : 0 : (dt%jfielddir(2)/=1.and.dt%jfielddir(2)/=2).or.&
# # ]
398 : : (dt%jfielddir(3)/=1 .and.dt%jfielddir(3)/=2)) then
399 : : write(msg,'(5a)') &
400 : 0 : 'When berryopt==17, jfielddir can only be 1 or 2 to controls whether reduced electric field',ch10,&
401 : 0 : '(jfielddir=1) or reduced electric displacement field (jfielddir=2) is chosen to be fixed', ch10,&
402 : 0 : 'Action: change jfielddir to be 1 or 2 in input file.'
403 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
404 : : end if
405 : : end if
406 : :
407 : : ! berrystep
408 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'berrystep',dt%berrystep,1,iout)
409 [ + + ]: 7013 : if(nproc>1)then
410 : 1238 : cond_string(1)='nproc'; cond_values(1)=mpi_enregs(idtset)%nproc
411 : 1238 : call chkint_eq(1,1,cond_string,cond_values,ierr,'berrystep',dt%berrystep,1,(/1/),iout)
412 : : end if
413 : :
414 : : ! boxcutmin
415 : : ! if(response==1)then
416 : : ! cond_string(1)='response' ; cond_values(1)=response
417 : : ! call chkdpr(1,1,cond_string,cond_values,ierr,'boxcutmin',dt%boxcutmin,1,two,iout)
418 : : ! end if
419 : :
420 : : ! builtintest
421 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'builtintest',dt%builtintest,8,(/0,1,2,3,4,5,6,7/),iout)
422 : :
423 : : ! cellcharge
424 : : ! The value of cellcharge cannot change between images, except when imgmov=6 and (occopt=0 or occopt=2)
425 [ + + - + ]: 7013 : if(dt%imgmov/=6 .or. (dt%occopt/=0 .and. dt%occopt/=2))then
426 [ + + ]: 14268 : do iimage=1,dt%nimage
427 [ - + ]: 14274 : if(abs(dt%cellcharge(iimage)-dt%cellcharge(1))>tol8)then
428 : 0 : write(msg, '(2a,i4,a,i4,2a,es12.4,a,i4,es12.4)' )ch10,&
429 : 0 : ' chkinp : imgmov=',dt%imgmov,', occopt=',dt%occopt,ch10,&
430 : 0 : ' chkinp : cellcharge(1)=',dt%cellcharge(1),', while for image=',iimage,', cellcharge=',dt%cellcharge(iimage)
431 : 0 : call wrtout(iout,msg)
432 : 0 : call wrtout(std_out, msg)
433 : : write(msg, '(a,i4,2a,i4,2a,f8.2,4a)' )&
434 : 0 : ' This is not allowed: cellcharge is allowed to vary only when imgmov=6 and occopt=0 or 2.',ch10,&
435 : 0 : ' Action: check the content of the input variables cellcharge, imgmov anf occopt.'
436 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
437 : : end if
438 : : end do
439 : : end if
440 : :
441 : : ! chebfi_oracle: must be 0,1,2
442 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'chebfi_oracle',dt%chebfi_oracle,3,(/0,1,2/),iout)
443 [ - + ]: 7013 : if (dt%gpu_option/=ABI_GPU_DISABLED) then ! At present (v10.2.2), chebfi oracle is not available with GPU
444 : 0 : cond_string(1)='gpu_option' ; cond_values(1)=dt%gpu_option
445 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'chebfi_oracle',dt%chebfi_oracle,1,(/0/),iout)
446 : : end if
447 : :
448 : : ! oracle_factor: must be > 1e-30 and below 1
449 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'oracle_factor',dt%oracle_factor,1,tol30,iout)
450 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'oracle_factor',dt%oracle_factor,-1,0.99_dp,iout)
451 : :
452 : : ! oracle_min_occ: must be > 1e-10 and below 1
453 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'oracle_min_occ',dt%oracle_factor,1,tol10,iout)
454 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'oracle_min_occ',dt%oracle_factor,-1,0.99_dp,iout)
455 : :
456 : : ! chkdilatmx
457 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'chkdilatmx',dt%chkdilatmx,2,(/0,1/),iout)
458 : :
459 : : ! chkparal
460 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'chkparal',dt%chkparal,2,(/0,1/),iout)
461 : :
462 : : ! chksymbreak
463 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'chksymbreak',dt%chksymbreak,2,(/0,1/),iout)
464 : :
465 : : ! chksymtnons
466 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'chksymtnons',dt%chksymtnons,4,(/0,1,2,3/),iout)
467 : :
468 [ + + ]: 7013 : if(dt%chksymtnons>0)then
469 : : ! Check the values of tnons
470 [ - + + - : 19467 : ABI_MALLOC(tnons_new,(3,dt%nsym))
+ - + - -
+ - + ]
471 [ - + + - : 19467 : ABI_MALLOC(xred,(3,dt%natom))
+ - + - -
+ - + ]
472 [ + + + + ]: 154417 : xred(:,:)=dt%xred_orig(:,1:dt%natom,1)
473 : : ! Use the largest significant value of tolsym, namely, one.
474 : : call symmetrize_xred(dt%natom,dt%nsym,dt%symrel,dt%tnons,xred,&
475 : 6489 : fixed_mismatch=fixed_mismatch,mismatch_fft_tnons=mismatch_fft_tnons,tnons_new=tnons_new,tolsym=one)
476 [ - + ]: 6489 : ABI_FREE(tnons_new)
477 : :
478 [ + + ]: 6489 : if(mismatch_fft_tnons/=0)then
479 [ + - ]: 2 : if(fixed_mismatch==1)then
480 : 2 : write(msg, '(2a)' ) ch10,' chkinp: COMMENT -'
481 : 2 : call wrtout(std_out,msg)
482 : : write(msg, '(4a,3es20.10)' ) &
483 : 2 : ' Found potentially symmetry-breaking value of tnons (see input variable chksymtnons). ', ch10,&
484 : 2 : ' The following shift of all reduced symmetry-corrected atomic positions might possibly remove this problem:',ch10,&
485 [ + + ]: 10 : xred(:,1)-dt%xred_orig(:,1,1)
486 : 2 : call wrtout(std_out,msg)
487 : 2 : call wrtout(iout,msg)
488 : 2 : write(msg, '(4a)' ) ch10,&
489 : 2 : ' For your convenience, you might cut+paste the shifted new atomic positions (for image 1 only):',ch10,&
490 : 4 : ' xred'
491 : 2 : call wrtout(std_out,msg)
492 : 2 : call wrtout(iout,msg)
493 [ + + ]: 19 : do iatom=1,dt%natom
494 : 17 : write(msg,'(a,3es20.10)') ' ',xred(:,iatom)
495 : 17 : call wrtout(std_out,msg)
496 : 19 : call wrtout(iout,msg)
497 : : enddo
498 : 2 : call wrtout(std_out,' ')
499 : : endif
500 : :
501 [ - + ]: 2 : if(dt%chksymtnons==1 .or. dt%chksymtnons==3)then
502 : 0 : write(msg, '(8a,i4,2a,9i3,2a,3es20.10,11a)' ) ch10,&
503 : 0 : ' chkinp: ERROR -',ch10,&
504 : 0 : ' Chksymtnons=1 or 3 . Found potentially symmetry-breaking value of tnons, ', ch10,&
505 : 0 : ' which is neither a rational fraction in 1/8th nor in 1/12th (1/9th and 1/10th are tolerated also):', ch10,&
506 : 0 : ' for the symmetry number ',mismatch_fft_tnons,ch10,&
507 : 0 : ' symrel is ',dt%symrel(1:3,1:3,mismatch_fft_tnons),ch10,&
508 : 0 : ' tnons is ',dt%tnons(1:3,mismatch_fft_tnons),ch10,&
509 : 0 : ' So, your atomic positions are not aligned with the FFT grid.',ch10,&
510 : 0 : ' Please, read the description of the input variable chksymtnons.',ch10,&
511 : 0 : ' If you are planning cDFT, GW or BSE calculations, such tnons value is very problematic.',ch10,&
512 : 0 : ' Otherwise, you might set chksymtnons=0.',&
513 : 0 : ' But do not be surprised if ABINIT does not converge for cDFT, or crashes for GW or BSE.',ch10,&
514 : 0 : ' Better solution: you might shift your atomic positions to better align the FFT grid and the symmetry axes.'
515 : 0 : call wrtout(std_out,msg)
516 [ # # ]: 0 : if(fixed_mismatch==1)then
517 : : write(msg, '(a)' )&
518 : 0 : ' ABINIT has detected such a possible shift. See the suggestion given in the COMMENT above (or in output or log file).'
519 : 0 : call wrtout(std_out,msg, do_flush=.True.)
520 : : endif
521 : 0 : ierr=ierr+1 ! Previously a warning: for slab geometries arbitrary tnons can appear along the vacuum direction.
522 : : ! But then simply set chksymtnons=0 ...
523 : : endif
524 : : endif
525 [ - + ]: 6489 : ABI_FREE(xred)
526 : : end if
527 : :
528 : : ! constraint_kind
529 [ + + ]: 15688 : do itypat=1,dt%ntypat
530 : 8675 : cond_string(1)='itypat';cond_values(1)=itypat
531 : : call chkint_eq(0,1,cond_string,cond_values,ierr,'constraint_kind',dt%constraint_kind(itypat),&
532 : 8675 : 10,(/0,1,2,3,4,10,11,12,13,14/),iout)
533 : : !Only potential self-consistency is currently allowed with constrained_dft
534 [ + + ]: 8675 : if (dt%iscf>10) then
535 : 1564 : cond_string(1)='itypat';cond_values(1)=itypat
536 : 1564 : cond_string(2)='iscf';cond_values(2)=dt%iscf
537 : 1564 : call chkint_eq(2,2,cond_string,cond_values,ierr,'constraint_kind',dt%constraint_kind(itypat),1,(/0/),iout)
538 : : endif
539 [ + + ]: 8675 : if (dt%ionmov==4) then
540 : 6 : cond_string(1)='itypat';cond_values(1)=itypat
541 : 6 : cond_string(2)='ionmov';cond_values(2)=dt%ionmov
542 : 6 : call chkint_eq(2,2,cond_string,cond_values,ierr,'constraint_kind',dt%constraint_kind(itypat),1,(/0/),iout)
543 : : endif
544 [ + + ]: 8675 : if (dt%nspden==2) then
545 : 1925 : cond_string(1)='itypat';cond_values(1)=itypat
546 : 1925 : cond_string(2)='nspden';cond_values(2)=dt%nspden
547 : 1925 : call chkint_eq(2,2,cond_string,cond_values,ierr,'constraint_kind',dt%constraint_kind(itypat),8,(/0,1,2,3,10,11,12,13/),iout)
548 : : endif
549 [ + + ]: 15688 : if (dt%chksymtnons==1 .or. dt%chksymtnons==2) then
550 : 7993 : cond_string(1)='itypat';cond_values(1)=itypat
551 : 7993 : cond_string(2)='chksymtnons';cond_values(2)=dt%chksymtnons
552 : 7993 : call chkint_eq(2,2,cond_string,cond_values,ierr,'constraint_kind',dt%constraint_kind(itypat),1,(/0/),iout)
553 : : endif
554 : :
555 : : enddo
556 : :
557 : : ! cprj_in_memory
558 [ + + ]: 7013 : if (dt%cprj_in_memory/=0) then
559 [ - + ]: 163 : if (dt%optdriver/=RUNL_GSTATE) then
560 : 0 : ABI_ERROR_NOSTOP('cprj_in_memory/=0 is implemented only for ground state (optdriver=0).',ierr)
561 : : else
562 [ - + ]: 163 : if (dt%useylm /= 1) then
563 : 0 : ABI_ERROR_NOSTOP('cprj_in_memory/=0 requires the input variable "useylm" to be 1',ierr)
564 : : end if
565 [ - + ]: 163 : ABI_CHECK(dt%gpu_option==0,"cprj_in_memory/=0 is not implemented for GPUs. Change cprj_in_memory or gpu_option.")
566 : 163 : write(msg,'(a)') "cprj_in_memory/=0 is not compatible with use_gemm_nonlop/=0. Change cprj_in_memory or use_gemm_nonlop."
567 [ - + ]: 163 : ABI_CHECK(dt%use_gemm_nonlop==0,msg)
568 [ + + + - : 163 : test = dt%wfoptalg==10 .or. dt%wfoptalg==114 .or. dt%wfoptalg==111 .or. dt%wfoptalg==112
- - ]
569 : 163 : write(msg,'(a)') "With cprj_in_memory/=0, only wfoptalg==10,114,112 or 111 are implemented. Change cprj_in_memory or wfoptalg."
570 [ - + ]: 163 : ABI_CHECK(test,msg)
571 [ - + ]: 163 : ABI_CHECK(dt%rmm_diis==0, "With cprj_in_memory/=0, rmm_diis/=0 is not implemented. Change cprj_in_memory or rmm_diis.")
572 [ - + ]: 163 : ABI_CHECK(dt%berryopt==0, "With cprj_in_memory/=0, berryopt/=0 is not implemented. Change cprj_in_memory or berryopt.")
573 [ - + ]: 163 : ABI_CHECK(dt%usefock==0, "With cprj_in_memory/=0, usefock/=0 is not implemented. Change cprj_in_memory or usefock.")
574 [ + + + + ]: 1627 : test = sum(abs(dt%nucdipmom))<tol16
575 [ - + ]: 163 : ABI_CHECK(test,"With cprj_in_memory/=0, nuclear dipolar moments are not implemented. Change cprj_in_memory or nucdipmom.")
576 : : !
577 : 163 : test=dt%cprj_in_memory==0.or.dt%cprj_in_memory==1.or.dt%cprj_in_memory==2
578 : 163 : write(msg,'(a)') "cprj_in_memory must 0 (not used), 1 (LOBPCG or Chebfi) or 2 (Conjugate Gradient). Change cprj_in_memory."
579 [ - + ]: 163 : ABI_CHECK(test,msg)
580 [ + + + - ]: 163 : test = dt%usepaw==1.or.dt%nspinor==1
581 : 163 : write(msg,'(a,a)') "With cprj_in_memory/=0, nspinor=2 is not available with Norm-Concerving pseudo-potentials.",&
582 : 326 : " Use nspinor=1, or PAW pseudos, or set cprj_in_memory to 0."
583 [ - + ]: 163 : ABI_CHECK(test,msg)
584 [ + - - + ]: 163 : if (dt%cprj_in_memory==1.and.dt%wfoptalg==10) then
585 : 0 : ABI_ERROR_NOSTOP('cprj_in_memory must be 2 for Conjugate Gradient (not 1).',ierr)
586 : : end if
587 [ - + - - ]: 163 : if (dt%cprj_in_memory==2.and.(dt%wfoptalg==114.or.dt%wfoptalg==111)) then
588 : 0 : dt%cprj_in_memory=1
589 : 0 : ABI_ERROR_NOSTOP('cprj_in_memory must be 1 for LOBPCG or Chebfi (not 2).',ierr)
590 : : end if
591 [ + + - + ]: 163 : if (dt%wfoptalg/=111.and.dt%xg_nonlop_option/=0) then
592 : 0 : dt%xg_nonlop_option=0
593 : 0 : ABI_ERROR_NOSTOP('xg_nonlop_option/=0 is useful only for Chebfi (wfoptalg=111).',ierr)
594 : : end if
595 : : end if
596 : : end if
597 : :
598 : : ! spectrum slicing
599 [ + + - + ]: 7013 : if (dt%wfoptalg/=112 .and. dt%paral_slice/=0) then
600 : 0 : ABI_ERROR_NOSTOP("paral_slice is useful only for Spectrum Slicing (wfoptalg=112).", ierr)
601 : : end if
602 : :
603 : : ! d3e_pert1_atpol
604 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'d3e_pert1_atpol(1)',dt%d3e_pert1_atpol(1),1,iout)
605 : 7013 : cond_string(1)='natom' ; cond_values(1)=natom
606 : 7013 : call chkint_le(1,1,cond_string,cond_values,ierr,'d3e_pert1_atpol(2)',dt%d3e_pert1_atpol(2),natom,iout)
607 : :
608 : : ! d3e_pert2_atpol
609 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'d3e_pert2_atpol(1)',dt%d3e_pert2_atpol(1),1,iout)
610 : 7013 : cond_string(1)='natom' ; cond_values(1)=natom
611 : 7013 : call chkint_le(1,1,cond_string,cond_values,ierr,'d3e_pert2_atpol(2)',dt%d3e_pert2_atpol(2),natom,iout)
612 : :
613 : : ! d3e_pert3_atpol
614 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'d3e_pert3_atpol(1)',dt%d3e_pert3_atpol(1),1,iout)
615 : 7013 : cond_string(1)='natom' ; cond_values(1)=natom
616 : 7013 : call chkint_le(1,1,cond_string,cond_values,ierr,'d3e_pert3_atpol(2)',dt%d3e_pert3_atpol(2),natom,iout)
617 : :
618 : : ! d3e_pert1_magat
619 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'d3e_pert1_magat(1)',dt%d3e_pert1_magat(1),1,iout)
620 : 7013 : cond_string(1)='natom' ; cond_values(1)=natom
621 : 7013 : call chkint_le(1,1,cond_string,cond_values,ierr,'d3e_pert1_magat(2)',dt%d3e_pert1_magat(2),natom,iout)
622 : :
623 : : ! d3e_pert2_magat
624 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'d3e_pert2_magat(1)',dt%d3e_pert2_magat(1),1,iout)
625 : 7013 : cond_string(1)='natom' ; cond_values(1)=natom
626 : 7013 : call chkint_le(1,1,cond_string,cond_values,ierr,'d3e_pert2_magat(2)',dt%d3e_pert2_magat(2),natom,iout)
627 : :
628 : : ! densfor_pred
629 [ + + ]: 7013 : if(dt%iscf>0)then
630 : 6296 : cond_string(1)='iscf';cond_values(1)=dt%iscf
631 : 6296 : call chkint_le(0,1,cond_string,cond_values,ierr,'densfor_pred',dt%densfor_pred,6,iout)
632 : 6296 : call chkint_ge(0,1,cond_string,cond_values,ierr,'densfor_pred',dt%densfor_pred,-6,iout)
633 [ - + - - : 6296 : if (dt%densfor_pred<0.and.mod(dt%iprcel,100)>=61.and.(dt%iprcel<71.or.dt%iprcel>79)) then
- - ]
634 : 0 : cond_string(1)='iscf';cond_values(1)=dt%iscf
635 : 0 : cond_string(2)='iprcel';cond_values(2)=dt%iprcel
636 : 0 : call chkint_ge(1,2,cond_string,cond_values,ierr,'densfor_pred',dt%densfor_pred,0,iout)
637 : : end if
638 : : ! densfor_pred<0 not valid for mGGA
639 : : ! Yet it is but contribution from Laplacian and/or kin. ene. density are not taken into account
640 : : !if(dt%densfor_pred<0.and.xc_is_mgga.and.dt%iscf>=10)then
641 : : ! msg='densfor_pred<0 (full correction for forces) is not allowed for density mixing and meta-GGA XC!'
642 : : ! ABI_ERROR_NOSTOP(msg, ierr)
643 : : !end if
644 : : end if
645 : :
646 : : ! diecut
647 [ + + ]: 7013 : if(dt%iscf==-1)then
648 : 22 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
649 : 22 : cond_string(2)='4*ecut==diecut' ; cond_values(2)=0
650 : : ! Checks that presently diecut is 4*ecut
651 : 22 : call chkdpr(1,2,cond_string,cond_values,ierr,'diecut',dt%diecut,0,4*dt%ecut,iout)
652 : : end if
653 : :
654 : : ! diemac
655 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'diemac',dt%diemac,1,0.01_dp,iout)
656 : :
657 : : ! dilatmx
658 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'dilatmx',dt%dilatmx,1,zero,iout)
659 [ + + ]: 7013 : if(dt%chkdilatmx==1)then
660 : 6971 : cond_string(1)='chkdilatmx' ; cond_values(1)=dt%chkdilatmx
661 : : ! Checks that presently chkdilatmx is smaller than 1.15
662 : 6971 : call chkdpr(1,1,cond_string,cond_values,ierr,'dilatmx',dt%dilatmx,-1,1.15_dp,iout)
663 : : end if
664 [ + + ]: 7013 : if (dt%optdriver/=RUNL_GSTATE) then
665 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=dt%optdriver
666 : : ! Checks that presently dilatmx is 1 if optdriver is not GSTATE
667 : 1334 : call chkdpr(1,1,cond_string,cond_values,ierr,'dilatmx',dt%dilatmx,0,1._dp,iout)
668 : : end if
669 : : ! Warn the user if dilatmx > 1 and optcell == 0.
670 [ + + + + ]: 7013 : if (dt%dilatmx>one.and.dt%optcell==0) then
671 : : write(msg, "(a)") 'dilatmx > 1 and optcell=0, this is a waste of resources (computational time and memory). &
672 : 86 : & You should set dilatmx to 1.'
673 : 86 : ABI_WARNING(msg)
674 : : end if
675 : :
676 : : ! dmatpuopt
677 [ + + ]: 7013 : if (dt%usepawu>0) then
678 : 148 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
679 : 148 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmatpuopt',dt%dmatpuopt,10,(/1,2,3,4,5,6,7,8,9,10/),iout)
680 : : end if
681 : :
682 : : ! dmatudiag
683 [ + + ]: 7013 : if (dt%usepawu>0) then
684 : 148 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
685 : 148 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmatudiag',dt%dmatudiag,3,(/0,1,2/),iout)
686 : : end if
687 : :
688 : :
689 : : ! dmftbandi, dmftbandf
690 [ + + ]: 7013 : if (dt%usedmft>0.and.dt%usedmft/=10) then
691 : 47 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
692 : 47 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftcheck',dt%dmftcheck,4,(/-1,0,1,2/),iout)
693 [ + + ]: 47 : if(dt%dmftcheck/=-1) then
694 : :
695 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
696 : 46 : call chkint_eq(1,1,cond_string,cond_values,ierr,'occopt',dt%occopt,1,(/3/),iout)
697 : :
698 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
699 : 46 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftbandi',dt%dmftbandi,1,iout)
700 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
701 : 46 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftbandf',dt%dmftbandf,dt%dmftbandi,iout)
702 : :
703 : 46 : cond_string(1)='mband' ; cond_values(1)=dt%mband
704 : 46 : call chkint_le(0,1,cond_string,cond_values,ierr,'dmftbandi',dt%dmftbandi,dt%mband,iout)
705 : 46 : cond_string(1)='mband' ; cond_values(1)=dt%mband
706 : 46 : call chkint_le(0,1,cond_string,cond_values,ierr,'dmftbandf',dt%dmftbandf,dt%mband,iout)
707 : :
708 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
709 : 46 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_entropy',dt%dmft_entropy,0,iout)
710 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
711 : 46 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_iter',dt%dmft_iter,0,iout)
712 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
713 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_kspectralfunc',dt%dmft_kspectralfunc,2,(/0,1/),iout)
714 : :
715 [ + + ]: 46 : if(dt%dmft_kspectralfunc==1) then
716 : 4 : cond_string(1)='dmft_kspectralfunc' ; cond_values(1)=dt%dmft_kspectralfunc
717 : 4 : call chkint_eq(0,1,cond_string,cond_values,ierr,'iscf',dt%iscf,2,(/-2,-3/),iout)
718 : : endif
719 : :
720 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_magnfield',dt%dmft_magnfield,3,(/0,1,2/),iout)
721 : :
722 [ + + ]: 46 : if(dt%dmft_magnfield .gt. 0) then
723 : 13 : cond_string(1)='dmft_magnfield' ; cond_values(1)=dt%dmft_magnfield
724 : 13 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_magnfield_b',dt%dmft_magnfield_b,1,0.0_dp,iout)
725 : : endif
726 : :
727 [ + - + - ]: 46 : if(dt%ucrpa==0.and.dt%dmft_solv/=9.and.dt%dmft_solv/=6.and.dt%dmft_solv/=7) then
728 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
729 : 46 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_nwlo',dt%dmft_nwlo,1,iout)
730 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
731 : 46 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_nwli',dt%dmft_nwli,1,iout)
732 : : end if
733 : :
734 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
735 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_read_occnd',dt%dmft_read_occnd,4,(/-1,0,1,2/),iout)
736 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
737 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_occnd_imag',dt%dmft_occnd_imag,2,(/0,1/),iout)
738 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
739 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_prt_maxent',dt%dmft_prt_maxent,2,(/0,1/),iout)
740 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
741 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_prtself',dt%dmft_prtself,2,(/0,1/),iout)
742 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
743 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_prtwan',dt%dmft_prtwan,2,(/0,1/),iout)
744 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
745 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_rslf',dt%dmft_rslf,3,(/-1,0,1/),iout)
746 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
747 : 46 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_fermi_step',dt%dmft_fermi_step,1,zero,iout)
748 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
749 : 46 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_mxsf',dt%dmft_mxsf,1,zero,iout)
750 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
751 : 46 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_mxsf',dt%dmft_mxsf,-1,one,iout)
752 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
753 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_solv',dt%dmft_solv,11,(/-2,-1,0,1,2,5,6,7,8,9,10/),iout)
754 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
755 : 46 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_tolfreq',dt%dmft_tolfreq,-1,0.01_dp,iout)
756 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
757 : 46 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_tollc',dt%dmft_tollc,-1,tol5,iout)
758 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
759 : 46 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_charge_prec',dt%dmft_charge_prec,-1,tol4,iout)
760 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
761 : 46 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_charge_prec',dt%dmft_charge_prec,1,tol20,iout)
762 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
763 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_dc',dt%dmft_dc,6,(/1,2,5,6,7,8/),iout)
764 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
765 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_full_chipsi',dt%dmft_full_chipsi,2,(/0,1/),iout)
766 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
767 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_wanorthnorm',dt%dmft_wanorthnorm,2,(/2,3/),iout)
768 [ + + + + : 46 : if(dt%getwfk==0.and.dt%irdwfk==0.and.dt%irdden==0.and.dt%getden==0.and.dt%ucrpa==0) then
+ - - + -
- ]
769 : : write(msg,'(3a,i3,a,i3,a,i3,a,i3,a)' )&
770 : 0 : 'When usedmft==1, A WFK file or a DEN file has to be read. In the current calculation:',ch10, &
771 : 0 : ' getwfk =',dt%getwfk, &
772 : 0 : ' irdwfk =',dt%irdwfk, &
773 : 0 : ' getden =',dt%getden, &
774 : 0 : ' irdden =',dt%irdden, &
775 : 0 : ' Action: use a restart density or WFK file'
776 [ # # ]: 0 : if(dt%iscf>0) ABI_ERROR(msg)
777 : : end if
778 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
779 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_t2g',dt%dmft_t2g,2,(/0,1/),iout)
780 : 46 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
781 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_x2my2d',dt%dmft_x2my2d,2,(/0,1/),iout)
782 [ + + + - ]: 46 : if (dt%dmft_solv>=5.and.dt%ucrpa==0.and.dt%dmft_solv/=9.and.dt%dmft_solv/=6.and.dt%dmft_solv/=7) then
783 : 30 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
784 : 30 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftqmc_l',dt%dmftqmc_l,1,iout)
785 : 30 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
786 : 30 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmftqmc_n',dt%dmftqmc_n,1,one,iout)
787 : 30 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
788 : 30 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftqmc_seed',dt%dmftqmc_seed,0,iout)
789 : 30 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
790 : 30 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftqmc_therm',dt%dmftqmc_therm,1,iout)
791 : : end if
792 : 46 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
793 [ + + ]: 46 : if (dt%usepawu==14) then
794 : 21 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_dc',dt%dmft_dc,4,(/5,6,7,8/),iout)
795 : : else
796 : 25 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_dc',dt%dmft_dc,2,(/1,2/),iout)
797 : : endif
798 [ - + ]: 46 : if (dt%dmft_dc==8) then
799 : 0 : cond_string(1)='dmft_dc' ; cond_values(1)=dt%dmft_dc
800 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'ixc',dt%ixc,4,(/7,-1012,11,-101130/),iout)
801 : 0 : cond_string(1)='dmft_dc' ; cond_values(1)=dt%dmft_dc
802 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_solv',dt%dmft_solv,10,(/-2,0,1,2,5,6,7,8,9,10/),iout)
803 : 0 : cond_string(1)='dmft_dc' ; cond_values(1)=dt%dmft_dc
804 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_t2g',dt%dmft_t2g,1,(/0/),iout)
805 : 0 : cond_string(1)='dmft_dc' ; cond_values(1)=dt%dmft_dc
806 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_x2my2d',dt%dmft_x2my2d,1,(/0/),iout)
807 : 0 : cond_string(1)='dmft_dc' ; cond_values(1)=dt%dmft_dc
808 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_yukawa_param',dt%dmft_yukawa_param,4,(/1,2,3,4/),iout)
809 [ # # ]: 0 : if (dt%dmft_yukawa_param==4) then
810 : 0 : cond_string(1)='dmft_yukawa_param' ; cond_values(1)=dt%dmft_yukawa_param
811 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_yukawa_lambda',dt%dmft_yukawa_lambda,1,zero,iout)
812 : 0 : cond_string(1)='dmft_yukawa_param' ; cond_values(1)=dt%dmft_yukawa_param
813 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_yukawa_epsilon',dt%dmft_yukawa_epsilon,1,zero,iout)
814 : : end if
815 : : end if
816 : :
817 [ + + - + ]: 46 : if (dt%dmft_solv .eq. 10 .and. dt%nspinor .eq. 1) then
818 : 0 : write(msg,'(2a)') "dmft_solv == 10 is not implemented for nspinor == 1 "
819 : 0 : ABI_ERROR(msg)
820 : : endif
821 : :
822 [ + + ]: 46 : if (dt%dmft_solv .eq. 10) then
823 : 4 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
824 : 4 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_hybri_limit',dt%dmft_hybri_limit,2,(/0,1/),iout)
825 : : endif
826 : :
827 [ + + ]: 120 : do itypat=1,dt%ntypat
828 [ + + ]: 74 : if (dt%lpawu(itypat)==-1) cycle
829 [ - + - - ]: 92 : if (dt%dmft_orbital(itypat)<=0.and.dt%dmft_orbital_filepath==ABI_NOFILE) then
830 : 0 : write(msg,'(2a)') "You need to provide a filename for the DMFT orbital", &
831 : 0 : & " with dmft_orbital_filepath"
832 : 0 : ABI_ERROR(msg)
833 : : end if
834 : : end do
835 : :
836 : : !if (dt%dmft_prtwan==1) then
837 : : ! cond_string(1)='dmft_prtwan' ; cond_values(1)=dt%dmft_prtwan
838 : : ! call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_solv',dt%dmft_solv,2,(/6,7/),iout)
839 : : !end if
840 : :
841 [ + + + - ]: 46 : if (dt%dmft_solv>=5.and.dt%dmft_solv/=6.and.dt%dmft_solv/=7) then
842 : 30 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
843 : : if (dt%dmft_solv == 6 .or. dt%dmft_solv == 7 ) then
844 : : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_basis',dt%dmftctqmc_basis,5,(/0,1,2,3,4/),iout)
845 : : if (dt%dmftctqmc_basis == 4) then
846 : : cond_string(1)='dmftctqmc_basis' ; cond_values(1)=dt%dmftctqmc_basis
847 : : call chkint_eq(0,1,cond_string,cond_values,ierr,'nspinor',dt%nspinor,1,(/2/),iout)
848 : : end if
849 : : else
850 : 30 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_basis',dt%dmftctqmc_basis,4,(/0,1,2,4/),iout)
851 [ - + ]: 30 : if (dt%dmftctqmc_basis == 4) then
852 : 0 : cond_string(1)='dmftctqmc_basis' ; cond_values(1)=dt%dmftctqmc_basis
853 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'nspinor',dt%nspinor,1,(/2/),iout)
854 : : end if
855 : : end if
856 : 30 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
857 : 30 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_check',dt%dmftctqmc_check,4,(/0,1,2,3/),iout)
858 : 30 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
859 : 30 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftctqmc_gmove',dt%dmftctqmc_gmove,0,iout)
860 : 30 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
861 : 30 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftctqmc_meas',dt%dmftctqmc_meas,1,iout)
862 : : #if defined HAVE_TRIQS_v2_0 || defined HAVE_TRIQS_v1_4
863 : : if (dt%dmft_solv==9) then
864 : : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftqmc_l',dt%dmftqmc_l,2*dt%dmft_nwli+1,iout)
865 : : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
866 : : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_n_l',dt%dmft_triqs_n_l,1,iout)
867 : : end if
868 : : #endif
869 : : #if !defined HAVE_PYTHON_INVOCATION
870 [ - + ]: 30 : if (dt%dmft_solv==9) then
871 : : write(msg,'(2a)')&
872 : 0 : 'ABINIT must have been compiled with the flag enable_python_invocation="yes" in order to allow', &
873 : 0 : ' dmft_solv==9. You need to recompile ABINIT or change the value of dmft_solv.'
874 : 0 : ABI_ERROR(msg)
875 : : end if
876 : : #endif
877 : : end if
878 : :
879 [ + + ]: 46 : if (dt%dmft_solv==5) then
880 : 26 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
881 : 26 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_correl',dt%dmftctqmc_correl,2,(/0,1/),iout)
882 : 26 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_grnns',dt%dmftctqmc_grnns,2,(/0,1/),iout)
883 : 26 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftctqmc_mrka',dt%dmftctqmc_mrka,0,iout)
884 : 26 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_mov',dt%dmftctqmc_mov,2,(/0,1/),iout)
885 : 26 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftctqmc_order',dt%dmftctqmc_order,0,iout)
886 : 26 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_nwlo',dt%dmft_nwlo,2*dt%dmftqmc_l,iout)
887 : : end if
888 : 46 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
889 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_localprop',dt%dmftctqmc_localprop,4,(/0,1,2,3/),iout)
890 : 46 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_sym',dt%dmftctqmc_sym,2,(/0,1/),iout)
891 [ + + - + ]: 46 : if (dt%dmftctqmc_sym==1 .and. .not.(dt%dmft_solv==10)) then
892 : : write(msg,'(3a)')&
893 : 0 : & 'dmftctqmc_sym=1 is only implemented for the CTQMC solvers dmft_solv=10. ',ch10, &
894 : 0 : & 'Action: set dmftctqmc_sym=0 or use one of the supported solvers.'
895 : 0 : ABI_WARNING(msg)
896 : : end if
897 [ + + ]: 46 : if (dt%dmft_entropy>=1) then
898 : 3 : cond_string(1)='dmft_entropy' ; cond_values(1)=dt%dmft_entropy
899 : 3 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_nlambda',dt%dmft_nlambda,3,iout)
900 : 3 : call chkint_le(0,1,cond_string,cond_values,ierr,'dmft_entropy',dt%dmft_entropy,dt%dmft_nlambda,iout)
901 : 3 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_dc',dt%dmft_dc,1,(/1/),iout)
902 [ - + ]: 3 : if (dt%dmft_solv /= 5) then
903 : : write(msg,'(3a,i3,a,i3,a,i3,a,i3,a)' )&
904 : 0 : 'When dmft_entropy>=1, the impurity solver has to be currently dmft_solv=5:',ch10, &
905 : 0 : 'Action: change your dmft_solv input'
906 : 0 : ABI_ERROR(msg)
907 : : end if
908 : : end if
909 [ - + ]: 46 : if (dt%nspinor==2.and.dt%nspden==1) ABI_ERROR(' nspinor=2, nspden=1 and usedmft=1 is not implemented')
910 [ + + - + ]: 547 : if (maxval(abs(dt%nband(1:dt%nkpt)-dt%nband(1)))>0) ABI_ERROR("Every kpt needs to have the same number of bands in DMFT")
911 [ + + ]: 154 : do iatom=1,natom
912 : 108 : lpawu = dt%lpawu(dt%typat(iatom))
913 [ + + ]: 108 : if (lpawu==-1) cycle
914 [ + + - + ]: 60 : if (dt%dmft_t2g==1.and.lpawu/=2) ABI_ERROR("lpawu/=2 and dmft_t2g=1 are not compatible")
915 [ - + - - ]: 60 : if (dt%dmft_x2my2d==1.and.lpawu/=2) ABI_ERROR("lpawu/=2 and dmft_x2my2d=1 are not compatible")
916 [ - + - - ]: 60 : if (dt%dmft_dc==7.and.dt%dmft_nominal(iatom)<1) ABI_ERROR("Please set a physical value for nominal occupancies with dmft_nominal")
917 [ - + - - ]: 106 : if (lpawu==0.and.dt%dmft_triqs_basis==4) ABI_ERROR("lpawu must be >0 in order to use JmJ basis")
918 : : end do
919 : : end if
920 : : end if
921 : :
922 : : ! Use of Wannier90 and TRIQS. Could use a new variable name instead. w90dmft?
923 : : #if !defined HAVE_WANNIER90
924 : : if(dt%usedmft==10) then
925 : : write(msg, '(5a)') &
926 : : ' usedmft == 10 is only relevant with Wannier90. This ABINIT was not',ch10,&
927 : : ' compiled with Wannier90.',ch10,&
928 : : ' Action: check compilation options to link Wannier90.'
929 : : ABI_ERROR(msg)
930 : : endif
931 : : #else
932 [ - + ]: 7013 : if(dt%usedmft==10) then
933 [ # # ]: 0 : if(dt%prtwant /=2) then
934 : : write(msg, '(4a,i0,a)' )&
935 : 0 : ' In DMFT with Wannier90 orbital, you have to use the Wannier90 interface,',ch10,&
936 : 0 : ' which requires that you use the prtwant = 2 keyword. It was instead found to be ',ch10,&
937 : 0 : dt%prtwant, '. Please look at the tutorial on Wannier90.'
938 : 0 : ABI_ERROR(msg)
939 : : end if
940 [ # # ]: 0 : if(dt%w90iniprj /=2) then
941 : : write(msg, '(5a,i0,2a)' )&
942 : 0 : ' In DMFT with Wannier90 orbital, the only valid value for w90iniprj is 2,',ch10,&
943 : 0 : ' meaning that the Wannier90 initial projection are defined in a .win file.',ch10,&
944 : 0 : ' For this calculation, it was found to be ', dt%w90iniprj,ch10,&
945 : 0 : ' Action: check the values of w90iniprj and the .win file.'
946 : 0 : ABI_ERROR(msg)
947 : : end if
948 : : endif
949 : : #endif
950 : :
951 : : #if !defined HAVE_TRIQS_INTERNAL && !defined HAVE_TRIQS_v3_2
952 [ - + ]: 7013 : if(dt%dmft_solv>=6.and.dt%dmft_solv<=7) then
953 : : write(msg,'(3a)') &
954 : 0 : & ' dmft_solv=6, or 7 is only relevant if the TRIQS library v3.2>= is linked',ch10,&
955 : 0 : & ' Action: check compilation options'
956 : 0 : ABI_ERROR(msg)
957 : : end if
958 : : #endif
959 : :
960 [ - + ]: 7013 : if(dt%dmft_solv==6.or.dt%dmft_solv==7) then
961 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
962 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_length_cycle',dt%dmft_triqs_length_cycle,1,iout)
963 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
964 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_basis',dt%dmft_triqs_basis,5,(/0,1,2,3,4/),iout)
965 [ # # ]: 0 : if (dt%dmft_triqs_basis == 4) then
966 : 0 : cond_string(1)='dmft_triqs_basis' ; cond_values(1)=dt%dmft_triqs_basis
967 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'nspinor',dt%nspinor,1,(/2/),iout)
968 : : end if
969 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_chiloc',dt%dmft_triqs_chiloc,3,(/0,1,2/),iout)
970 [ # # ]: 0 : if (dt%dmft_triqs_chiloc > 0) then
971 : 0 : cond_string(1)='dmft_triqs_chiloc' ; cond_values(1)=dt%dmft_triqs_chiloc
972 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_chiloc_ins',dt%dmft_triqs_chiloc_ins,1,iout)
973 : : end if
974 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
975 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_n_warmup_cycles_init',dt%dmft_triqs_n_warmup_cycles_init,0,iout)
976 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
977 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_n_cycles',dt%dmft_triqs_n_cycles,1,iout)
978 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
979 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_n_tau',dt%dmft_triqs_n_tau,1,iout)
980 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
981 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_n_iw',dt%dmft_triqs_n_iw,1,iout)
982 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
983 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_compute_integral',dt%dmft_triqs_compute_integral,2,(/0,1/),iout)
984 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
985 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_prt_entropy',dt%dmft_triqs_prt_entropy,2,(/0,1/),iout)
986 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
987 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_det_init_size',dt%dmft_triqs_det_init_size,1,iout)
988 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
989 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_det_n_operations_before_check',dt%dmft_triqs_det_n_operations_before_check,1,iout)
990 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
991 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_entropy',dt%dmft_triqs_entropy,2,(/0,1/),iout)
992 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
993 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_measure_g_l',dt%dmft_triqs_measure_g_l,2,(/0,1/),iout)
994 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
995 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_loc_n_min',dt%dmft_triqs_loc_n_min,0,iout)
996 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
997 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_loc_n_max',dt%dmft_triqs_loc_n_max,dt%dmft_triqs_loc_n_min,iout)
998 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
999 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_measure_density_matrix',dt%dmft_triqs_measure_density_matrix,2,(/0,1/),iout)
1000 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1001 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_move_double',dt%dmft_triqs_move_double,2,(/0,1/),iout)
1002 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1003 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_move_shift',dt%dmft_triqs_move_shift,2,(/0,1/),iout)
1004 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1005 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_off_diag',dt%dmft_triqs_off_diag,2,(/0,1/),iout)
1006 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1007 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_pauli_prob',dt%dmft_triqs_pauli_prob,1,zero,iout)
1008 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1009 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_pauli_prob',dt%dmft_triqs_pauli_prob,-1,one,iout)
1010 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1011 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_read_ctqmcdata',dt%dmft_triqs_read_ctqmcdata,2,(/0,1/),iout)
1012 : : #if defined HAVE_TRIQS_INTERNAL
1013 : : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1014 : : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_n_warmup_cycles_restart',dt%dmft_triqs_n_warmup_cycles_restart,0,iout)
1015 : : #endif
1016 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1017 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_time_invariance',dt%dmft_triqs_time_invariance,2,(/0,1/),iout)
1018 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1019 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_use_norm_as_weight',dt%dmft_triqs_use_norm_as_weight,2,(/0,1/),iout)
1020 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1021 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_det_precision_error',dt%dmft_triqs_det_precision_error,1,zero,iout)
1022 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1023 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_det_precision_warning',dt%dmft_triqs_det_precision_warning,1,zero,iout)
1024 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1025 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_det_precision_error',dt%dmft_triqs_det_precision_error,1,dt%dmft_triqs_det_precision_warning,iout)
1026 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1027 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_imag_threshold',dt%dmft_triqs_imag_threshold,1,zero,iout)
1028 [ # # ]: 0 : if (dt%dmft_triqs_time_invariance==1) then
1029 : 0 : cond_string(1)='dmft_triqs_time_invariance' ; cond_values(1)=dt%dmft_triqs_time_invariance
1030 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_measure_density_matrix',dt%dmft_triqs_measure_density_matrix,1,(/1/),iout)
1031 : : end if
1032 [ # # ]: 0 : if (dt%dmft_triqs_measure_density_matrix == 1) then
1033 : 0 : cond_string(1)='dmft_triqs_measure_density' ; cond_values(1)=dt%dmft_triqs_measure_density_matrix
1034 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_use_norm_as_weight',dt%dmft_triqs_use_norm_as_weight,1,(/1/),iout)
1035 : : end if
1036 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1037 : 0 : cond_string(2)='dmft_triqs_measure_g_l' ; cond_values(2)=dt%dmft_triqs_measure_g_l
1038 [ # # ]: 0 : if (dt%dmft_triqs_measure_g_l==0) then
1039 : 0 : call chkdpr(0,2,cond_string,cond_values,ierr,'dmft_triqs_dlr_wmax',dt%dmft_triqs_dlr_wmax,1,zero,iout)
1040 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1041 : 0 : cond_string(2)='dmft_triqs_measure_g_l' ; cond_values(2)=dt%dmft_triqs_measure_g_l
1042 : 0 : call chkdpr(0,2,cond_string,cond_values,ierr,'dmft_triqs_dlr_epsilon',dt%dmft_triqs_dlr_epsilon,1,zero,iout)
1043 : : else
1044 : 0 : call chkint_ge(0,2,cond_string,cond_values,ierr,'dmft_triqs_n_l',dt%dmft_triqs_n_l,1,iout)
1045 : : end if
1046 [ # # ]: 0 : if (dt%dmft_triqs_off_diag==1) then
1047 : 0 : cond_string(1)='dmft_triqs_off_diag' ; cond_values(1)=dt%dmft_triqs_off_diag
1048 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_measure_density_matrix',dt%dmft_triqs_measure_density_matrix,1,(/0/),iout)
1049 : : end if
1050 [ # # # # ]: 0 : if (dt%dmft_triqs_compute_integral==1.and.dt%dmft_triqs_entropy==1) then
1051 : 0 : cond_string(1)='dmft_triqs_compute_integral' ; cond_values(1)=dt%dmft_triqs_compute_integral
1052 : 0 : cond_string(2)='dmft_triqs_entropy' ; cond_values(2)=dt%dmft_triqs_entropy
1053 : 0 : call chkint_eq(0,2,cond_string,cond_values,ierr,'dmft_triqs_measure_density_matrix',dt%dmft_triqs_measure_density_matrix,1,(/1/),iout)
1054 : 0 : cond_string(1)='dmft_triqs_compute_integral' ; cond_values(1)=dt%dmft_triqs_compute_integral
1055 : 0 : cond_string(2)='dmft_triqs_entropy' ; cond_values(2)=dt%dmft_triqs_entropy
1056 : 0 : call chkint_ge(0,2,cond_string,cond_values,ierr,'dmft_triqs_gaussorder',dt%dmft_triqs_gaussorder,0,iout)
1057 : 0 : cond_string(1)='dmft_triqs_compute_integral' ; cond_values(1)=dt%dmft_triqs_compute_integral
1058 : 0 : cond_string(2)='dmft_triqs_entropy' ; cond_values(2)=dt%dmft_triqs_entropy
1059 : 0 : call chkint_ge(0,2,cond_string,cond_values,ierr,'dmft_triqs_nsubdivisions',dt%dmft_triqs_nsubdivisions,1,iout)
1060 : : end if
1061 [ # # ]: 0 : if (dt%dmft_t2g==1) then
1062 : 0 : cond_string(1)='dmft_t2g' ; cond_values(1)=dt%dmft_t2g
1063 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_basis',dt%dmft_triqs_basis,1,(/0/),iout)
1064 : : end if
1065 [ # # ]: 0 : if (dt%dmft_x2my2d==1) then
1066 : 0 : cond_string(1)='dmft_x2my2d' ; cond_values(1)=dt%dmft_x2my2d
1067 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_basis',dt%dmft_triqs_basis,1,(/0/),iout)
1068 : : end if
1069 : : end if
1070 : :
1071 : : ! dosdeltae
1072 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'dosdeltae',dt%dosdeltae,1,0.0_dp,iout)
1073 : :
1074 : : ! dynimage between 0 and 1
1075 [ + + ]: 14307 : maxidyn=maxval(dt%dynimage(:))
1076 [ + + ]: 14307 : minidyn=minval(dt%dynimage(:))
1077 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'dynimage',minidyn,0,iout)
1078 : 7013 : call chkint_le(0,0,cond_string,cond_values,ierr,'dynimage',maxidyn,1,iout)
1079 : :
1080 : : ! ecut
1081 : : ! With planewaves, one must use positive ecut
1082 [ + - ]: 7013 : if(usewvl==0)then
1083 [ - + ]: 7013 : if (dt%ecut < tol2) then
1084 : : write(msg, '(3a)' )&
1085 : 0 : 'The input keyword "ecut" is compulsory !',ch10,&
1086 : 0 : 'Action: add a value for "ecut" in the input file.'
1087 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1088 : : else
1089 : 7013 : cond_string(1)='usewvl' ; cond_values(1)=usewvl
1090 : 7013 : call chkdpr(1,1,cond_string,cond_values,ierr,'ecut',dt%ecut,1,tol8,iout)
1091 : : end if
1092 : : end if
1093 : :
1094 : : ! pawecutdg (placed here to stop before ngfftdg)
1095 [ + + ]: 7013 : if (usepaw==1) then
1096 [ + - ]: 1217 : if(usewvl==0) then
1097 : 1217 : call chkdpr(1,0,cond_string,cond_values,ierr,'pawecutdg',dt%pawecutdg,1,tol8,iout)
1098 : 1217 : cond_string(1)='pawecutdg>=ecut' ; cond_values(1)=0
1099 : 1217 : call chkdpr(1,1,cond_string,cond_values,ierr,'pawecutdg',dt%pawecutdg,1,dt%ecut,iout)
1100 : : else
1101 [ # # ]: 0 : if(dt%pawecutdg > tol8) then
1102 : 0 : ABI_ERROR('In PAW+WVL do not use pawecutdg')
1103 : : end if
1104 : : end if
1105 : : end if
1106 : :
1107 : : ! ecuteps
1108 [ + + ]: 7013 : if (any(optdriver == [RUNL_SCREENING]) )then
1109 : 150 : call chkdpr(0,0,cond_string,cond_values,ierr,'ecuteps',dt%ecuteps,1,0.0_dp,iout)
1110 [ - + ]: 150 : if (dt%ecuteps <= 0) then
1111 : 0 : ABI_ERROR_NOSTOP("ecuteps must be > 0 if optdriver == 3", ierr)
1112 : : end if
1113 [ + + ]: 150 : if(dt%fftgw<20 .and. dt%fftgw/=0)then
1114 [ - + ]: 12 : if(dt%ecutwfn<dt%ecuteps-tol8)then
1115 : : write(msg,'(a,es16.6,a,es16.6,a,6a)')&
1116 : 0 : 'The values of ecutwfn and ecuteps are ', dt%ecutwfn,' and ',dt%ecuteps,ch10,&
1117 : 0 : 'With fftgw lower than 20, one expect ecuteps to be smaller or equal to ecutwfn.',ch10,&
1118 : 0 : 'Indeed, one is wasting memory without gaining CPU time or accuracy.',ch10,&
1119 : 0 : 'Action: use another value of fftgw (e.g. 21), or adjust ecutwfn with ecuteps.'
1120 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1121 : : end if
1122 : : end if
1123 [ - + ]: 150 : if (any(dt%gw_icutcoul == [14, 15, 16])) then
1124 : 0 : msg = "Monte-carlo integration method should not be used when computing the screening. Please change gw_icutcoul."
1125 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1126 : : end if
1127 : : end if
1128 : :
1129 : : ! ecutsigx
1130 : : ! @MG FIXME reinstate this check, after having rewritten FFT treatment in GW
1131 : 7013 : if( ANY( optdriver == [RUNL_SIGMA] ) .and..FALSE.)then
1132 : : call chkdpr(0,0,cond_string,cond_values,ierr,'ecutsigx',dt%ecutsigx,1,0.0_dp,iout)
1133 : : if(dt%fftgw<20)then
1134 : : if(dt%ecutwfn<dt%ecutsigx-tol8)then
1135 : : write(msg,'(a,es16.6,a,es16.6,a,6a)')&
1136 : : 'The values of ecutwfn and ecutsigx are ', dt%ecutwfn,' and ',dt%ecutsigx,ch10,&
1137 : : 'With fftgw lower than 20, one expect ecutsigx to be smaller or equal to ecutwfn.',ch10,&
1138 : : 'Indeed, one is wasting memory without gaining CPU time or accuracy.',ch10,&
1139 : : 'Action: use another value of fftgw (e.g. 21), or adjust ecutwfn with ecutsigx.'
1140 : : ABI_ERROR_NOSTOP(msg, ierr)
1141 : : end if
1142 : : end if
1143 : : end if
1144 : :
1145 [ + + ]: 7013 : if (optdriver == RUNL_BSE) then
1146 : : ! Check for BSE calculations that are not implemented.
1147 [ - + ]: 29 : if (dt%nspinor == 2) then
1148 : 0 : ABI_ERROR_NOSTOP("BSE with nspinor 2 not implemented", ierr)
1149 : : end if
1150 : : end if
1151 : :
1152 : : ! ecutsigx
1153 : :
1154 : : ! Check for GW calculations that are not implemented.
1155 [ + + ]: 7013 : if (ANY(optdriver == [RUNL_SCREENING, RUNL_SIGMA])) then
1156 [ + + ]: 356 : if (dt%nspinor == 2) then
1157 [ - + ]: 9 : if (dt%usepaw == 1) then
1158 : 0 : ABI_ERROR_NOSTOP("GW with PAW and nspinor 2 not implemented", ierr)
1159 : : end if
1160 : : !if (optdriver == RUNL_SCREENING .and. dt%symchi == 1) then
1161 : : ! ABI_ERROR_NOSTOP("Screening with symchi 1 and nspinor 2 not implemented", ierr)
1162 : : !end if
1163 : : !if (optdriver == RUNL_SIGMA .and. dt%symsigma == 1) then
1164 : : ! ABI_ERROR_NOSTOP("Self-energy with symsigma 1 and nspinor 2 not implemented", ierr)
1165 : : !end if
1166 [ - + ]: 7 : if (optdriver == RUNL_SIGMA .and. &
1167 [ + + ]: 9 : any(mod(dt%gwcalctyp, 10) == [SIG_QPGW_PPM, SIG_QPGW_CD])) then
1168 : 0 : ABI_ERROR_NOSTOP("model GW with nspinor 2 are not implemented", ierr)
1169 : : end if
1170 : : !if (optdriver == RUNL_SIGMA .and. mod(dt%gwcalctyp, 100) >= 10) then
1171 : : ! ABI_ERROR_NOSTOP("Self-consistent GW with nspinor == 2 not implemented", ierr)
1172 : : !end if
1173 [ + + + + : 9 : if (optdriver == RUNL_SIGMA .and. dt%symsigma > 0 .and. dt%gwcalctyp >= 20) then
- + ]
1174 : 0 : ABI_ERROR_NOSTOP("gwcalctyp >= 0 requires symsigma == 0 in input. New default in Abinit9 is symsigma 1!", ierr)
1175 : : end if
1176 [ + + + + : 9 : if (optdriver == RUNL_SIGMA .and. dt%symsigma > 0 .and. dt%ucrpa > 0) then
- + ]
1177 : 0 : ABI_ERROR_NOSTOP("ucrpa requires symsigma == 0 in input. New default in Abinit9 is symsigma 1!", ierr)
1178 : : end if
1179 [ - + ]: 9 : if (dt%gwcomp /= 0 .and. dt%gwcomp /= 1) then
1180 : 0 : ABI_ERROR_NOSTOP("gwcomp 2 and -2 with nspinor 2 not implemented (gwcomp 1 is)", ierr)
1181 : : end if
1182 [ + + + - : 9 : if (optdriver == RUNL_SCREENING .and. dt%usepaw == 0 .and. dt%inclvkb /= 0) then
- + ]
1183 : : ! The commutator [Vnl, r] for q --> 0 is coded for nspinor 1 only (add_vnlr_commutator in m_vkbr).
1184 : 0 : ABI_ERROR_NOSTOP("inclvkb /= 0 with nspinor 2 not implemented. Action: set inclvkb 0", ierr)
1185 : : end if
1186 : : end if ! nspinor 2
1187 : :
1188 [ + + + + : 2451 : if (maxval(abs(dt%istwfk(1:nkpt))) > 1 .and. mod(dt%gwcalctyp, 100) >= 20) then
- + ]
1189 : 0 : write(msg, "(3a)")"Self-consistent GW with istwfk > 1 not supported.",ch10, &
1190 : 0 : "Please regenerate your WFK file with istwfk *1"
1191 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1192 : : end if
1193 : :
1194 : : ! Avoid wasting CPUs if nsppol==2.
1195 [ + + + - : 356 : if (dt%nsppol == 2 .and. .not. iseven(nproc) .and. nproc > 1) then
- + ]
1196 : 0 : write(msg,'(3a)') "Spin-polarized GW calculations should be run with an even number of processors ",ch10,&
1197 : 0 : " for achieving an optimal distribution of memory and CPU load. Please change the number of processors."
1198 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1199 : : end if
1200 : : end if
1201 : :
1202 : : ! ecutsm
1203 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'ecutsm',dt%ecutsm,1,0.0_dp,iout)
1204 : :
1205 : : ! With non-zero optcell, one must use non-zero ecutsm
1206 : : !if(dt%optcell/=0 )then
1207 : : ! cond_string(1)='optcell' ; cond_values(1)=dt%optcell
1208 : : ! call chkdpr(1,1,cond_string,cond_values,ierr,'ecutsm',dt%ecutsm,1,tol8,iout)
1209 : : !end if
1210 : : ! At present (v10.2.2), Chebyshev filtering algorithm (wfoptalg=1 or 111) cannot be used with ecutsm>0.
1211 : : ! So we allow ecutsm=0 but with a warning.
1212 [ + + + + : 7013 : if(dt%optcell/=0 .and. dt%ecutsm < tol8 .and. dt%wfoptalg/=1 .and. dt%wfoptalg/=111) then
+ - + + ]
1213 : 3 : write(msg, "(2a)") 'For optcell > 0, it is highly recommended to set ecutsm > 0 to have better precision on stress',&
1214 : 6 : & ' (available only if wfoptalg is neither 1 nor 111).'
1215 : 3 : ABI_WARNING(msg)
1216 : : end if
1217 : :
1218 : : ! ecutwfn <= ecut. This is also needed for the correct evaluation
1219 : : ! of the Kleynman-Bylander form factors as the spline in Psps% is done with ecut
1220 : : ! while we need |q+G| up to ecut. enlargement due to the q is already
1221 : : ! taken into account by enlarging the spline mesh by around 20%.
1222 [ + + ]: 7013 : if ( ANY(optdriver == [RUNL_SCREENING, RUNL_SIGMA, RUNL_BSE]) ) then
1223 : 385 : call chkdpr(0,0,cond_string,cond_values,ierr,'ecutwfn',dt%ecuteps,1,0.0_dp,iout)
1224 [ - + ]: 385 : if(dt%ecut<dt%ecutwfn-tol8)then
1225 : : write(msg,'(a,es16.6,a,es16.6,a,6a)')&
1226 : 0 : 'The values of ecut and ecutwfn are ', dt%ecut,' and ',dt%ecutwfn,ch10,&
1227 : 0 : 'One expects ecutwfn to be smaller or equal to ecut.',ch10,&
1228 : 0 : 'Action: adjust ecutwfn with ecut.'
1229 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1230 : : end if
1231 : : end if
1232 : :
1233 : : ! Check variables used to specify k-points in self-energy.
1234 [ + + + + : 20910 : if (dt%nkptgw /= 0 .and. (any(dt%sigma_erange > tol8 .or. dt%gw_qprange /= 0))) then
+ + + + -
+ ]
1235 : 0 : ABI_ERROR_NOSTOP("nkptw cannot be used with sigma_erange or gw_qprange", ierr)
1236 : : end if
1237 [ + + + + : 21016 : if (any(dt%sigma_erange > tol8) .and. dt%gw_qprange /= 0) then
+ + - + ]
1238 : 0 : ABI_ERROR_NOSTOP("sigma_erange and gw_qprange are mutually exclusive", ierr)
1239 : : end if
1240 [ + + + + : 42051 : if (any(dt%sigma_erange < -tol8) .and. any(dt%sigma_erange > tol8)) then
+ + + + -
+ ]
1241 : 0 : ABI_ERROR_NOSTOP("Found negative sigma_erange entry (metals) with another positive entry (semiconductors)!", ierr)
1242 : : end if
1243 : :
1244 : : ! effmass_free
1245 [ + + + + : 7013 : if(abs(dt%effmass_free-one)>tol8.and.dt%ixc/=31.and.dt%ixc/=35.and.xc_is_mgga)then
+ - - + ]
1246 : : write(msg, '(5a)' )&
1247 : 0 : 'A modified electronic effective mass is not usable with a meta-GGA XC functional!',ch10,&
1248 : 0 : 'Except with some fake metaGGAs (ixc=31 or ixc=35).',ch10,&
1249 : 0 : 'effmass should be included in kinetic energy density (tau).'
1250 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1251 : : end if
1252 : :
1253 : : ! efmas
1254 [ + + ]: 7013 : if(optdriver==RUNL_RESPFN) then !.and.usepaw==1)then
1255 : 721 : cond_string(1)='optdriver' ; cond_values(1)=RUNL_RESPFN
1256 : 721 : cond_string(2)='usepaw' ; cond_values(2)=dt%usepaw !usepaw
1257 : 721 : cond_string(3)='ieig2rf' ; cond_values(3)=dt%ieig2rf
1258 : 721 : cond_string(4)='nsym' ; cond_values(4)=dt%nsym
1259 : 721 : call chkint_eq(1,4,cond_string,cond_values,ierr,'efmas',dt%efmas,2,(/0,1/),iout)
1260 [ + + ]: 721 : if (dt%paral_rf==1) then
1261 : 26 : cond_string(1)='paral_rf' ; cond_values(1)=dt%paral_rf
1262 : 26 : call chkint_eq(1,1,cond_string,cond_values,ierr,'efmas',dt%efmas,1,(/0/),iout)
1263 : : end if
1264 : : end if
1265 : :
1266 [ + + ]: 7013 : if (dt%efmas==1) then
1267 : : ! Consistency check for efmas calculations.
1268 : 17 : call chkint_eq(0,0,cond_string,cond_values,ierr,'efmas_calc_dirs',dt%efmas_calc_dirs,7,[-3,-2,-1,0,1,2,3],iout)
1269 : :
1270 : 17 : call chkint_eq(0,0,cond_string,cond_values,ierr,'efmas_deg',dt%efmas_deg,2,[0,1],iout)
1271 : :
1272 : 17 : call chkdpr(0,0,cond_string,cond_values,ierr,'efmas_deg_tol',dt%efmas_deg_tol,1,0.0_dp,iout)
1273 : :
1274 : 17 : call chkint_eq(0,0,cond_string,cond_values,ierr,'efmas_dim',dt%efmas_dim,3,[1,2,3],iout)
1275 : :
1276 : 17 : call chkint_ge(0,0,cond_string,cond_values,ierr,'efmas_n_dirs',dt%efmas_n_dirs,0,iout)
1277 : :
1278 : 17 : call chkint_ge(0,0,cond_string,cond_values,ierr,'efmas_ntheta',dt%efmas_ntheta,1,iout)
1279 : :
1280 [ - + ]: 17 : ABI_CHECK_NOSTOP(all_nprocs == 1, "efmas 1 is not compatible with MPI. Use 1 processor", ierr)
1281 : : end if
1282 : :
1283 : : ! enable_mpi_io
1284 [ + + ]: 7013 : if(dt%iomode==IO_MODE_MPI) then
1285 : 28 : cond_string(1)='iomode' ; cond_values(1)=dt%iomode
1286 : 28 : call chkint_eq(1,1,cond_string,cond_values,ierr,'enable_mpi_io',xmpi_mpiio,1,(/1/),iout)
1287 : : end if
1288 : :
1289 : : ! ========
1290 : : ! eph code
1291 : : ! ========
1292 [ + + ]: 7013 : if (optdriver == RUNL_EPH) then
1293 : 109 : cond_string(1)='optdriver'; cond_values(1)=optdriver
1294 : : call chkint_eq(1,1,cond_string,cond_values,ierr,'eph_task',dt%eph_task, &
1295 : 109 : 28, [0, 1, 2, -2, 3, 4, -4, 5, -5, 6, 7, -7, 8, 9, 10, 11, -12, 13, -13, 14, 15, -15, 16, 17, 18, 19, 20, 24], iout)
1296 : :
1297 [ + + + - : 436 : if (any(dt%ddb_ngqpt <= 0)) then
- + ]
1298 : 0 : ABI_ERROR_NOSTOP("ddb_ngqpt must be specified when performing EPH calculations.", ierr)
1299 : : end if
1300 : :
1301 : : ! TODO: Activate this check and update the two EPH tests that started to failed
1302 : : ! We need "enough" valence states to compute the mu(T) in semiconductors
1303 : : if ((dt%nsppol == 1 .and. dt%nspinor == 1 .and. dt%nband(1) <= zval/two) .or. &
1304 [ + - + - : 109 : (dt%nsppol == 2 .and. dt%nband(1) <= zval) .or. & ! Magnetic semiconductors are not easy to predict!
+ + - + -
- - + -
- ]
1305 : : (dt%nspinor == 2 .and. dt%nband(1) <= zval)) then
1306 : : !ABI_ERROR_NOSTOP("Please add enough conduction bands (including degenerate states) to compute the Fermi level.", ierr)
1307 : 3 : ABI_WARNING("Please add enough conduction bands (including degenerate states) to compute the Fermi level.")
1308 : : end if
1309 : :
1310 [ + + - + ]: 109 : if (dt%eph_task == 1 .and. dt%ph_nqpath <= 0) then
1311 : 0 : ABI_ERROR("When eph_task == 1, the q-path for the linewidth must be specified via ph_nqpath and ph_qpath")
1312 : : end if
1313 [ + + - + ]: 109 : if (dt%eph_task == 1 .and. dt%nshiftk <= 0) then
1314 : 0 : ABI_ERROR_NOSTOP('phgamma does not work with multiple k-shifts', ierr)
1315 : : end if
1316 [ + + - + ]: 109 : if (dt%eph_task == 1 .and. .not. isdiagmat(dt%kptrlatt)) then
1317 : 0 : ABI_ERROR_NOSTOP("kptrlatt must be diagonal in phgamma.", ierr)
1318 : : end if
1319 : : if (dt%eph_task == 2 .and. dt%irdwfk == 0 .and. &
1320 [ + + + - : 109 : dt%getwfk == 0 .and. dt%getwfk_filepath == ABI_NOFILE) then
- + - - ]
1321 : 0 : ABI_ERROR_NOSTOP('Neither getwfk, irdwfk, getwfk_filepath were given in order to compute the gkk', ierr)
1322 : : end if
1323 [ + + ]: 109 : if (any(dt%eph_task == [-5])) then
1324 [ - + ]: 1 : ABI_CHECK(dt%ph_nqpath > 0, "ph_nqpath must be specified when eph_task == -5")
1325 : : end if
1326 : :
1327 [ + + ]: 109 : if (any(dt%eph_task == [18])) then
1328 [ - + ]: 2 : if (dt%tolwfr == zero) then
1329 : 0 : ABI_ERROR_NOSTOP("tolwfr must be specified when eph_stern /= 0", ierr)
1330 : : end if
1331 [ + + ]: 2 : if (dt%eph_fix_korq == "k") then
1332 [ - + ]: 1 : ABI_CHECK(dt%ph_nqpath > 0, "ph_nqpath must be specified when elh_fix_kord = 'k' with eph_task == -5")
1333 : : end if
1334 [ + + ]: 2 : if (dt%eph_fix_korq == "q") then
1335 [ - + ]: 1 : ABI_CHECK(dt%nkpath > 0, "nkpath and kptbounds must be specified when eph_fix_kord = 'q' with eph_task == -5")
1336 [ - + ]: 1 : ABI_CHECK(allocated(dt%kptbounds), "kptbounds must be specified when eph_fix_kord = 'q' with eph_task == -5")
1337 : : end if
1338 : : end if
1339 : :
1340 [ + + ]: 109 : if (dt%eph_task == 13) then
1341 : 9 : msg = "electron, hole"
1342 [ - + ]: 9 : if (.not. string_in(dt%vpq_pkind, msg)) then
1343 : 0 : ABI_ERROR_NOSTOP(sjoin("Invalid vpq_pkind: `", dt%vpq_pkind, "`, must be among:", msg), ierr)
1344 : : end if
1345 : 9 : msg = "polaron, hopping, debug_dw"
1346 [ - + ]: 9 : if (.not. string_in(dt%vpq_mode, msg)) then
1347 : 0 : ABI_ERROR_NOSTOP(sjoin("Invalid vpq_mode: `", dt%vpq_mode, "`, must be among:", msg), ierr)
1348 : : end if
1349 [ - + - - : 9 : if (dt%vpq_aseed == "localize" .and. (dt%vpq_atloc < 1 .or. dt%vpq_atloc > dt%natom)) then
- - ]
1350 : 0 : ABI_ERROR_NOSTOP(sjoin("vpq_atloc must be from 1 to natom if vpq_aseed = `", dt%vpq_aseed, "`"), ierr)
1351 : : end if
1352 : : end if
1353 : : !if (dt%eph_task == -4 .and. dt%occopt /= 3) then
1354 : : ! ABI_ERROR_NOSTOP("eph_task -4 requires occopt 3 in the input file (Fermi-Dirac with physical Temperature!", ierr)
1355 : : !end if
1356 [ + + - + ]: 109 : if (dt%eph_fermie /= zero .and. nint(dt%tmesh(3)) /= 1) then
1357 : 0 : ABI_ERROR_NOSTOP("eph_fermie does not support multiple temperatures in tmesh !", ierr)
1358 : : end if
1359 [ + + - + ]: 109 : if (dt%eph_fermie /= zero .and. dt%eph_extrael /= zero) then
1360 : 0 : ABI_ERROR_NOSTOP("eph_fermie and (eph_extrael|eph_doping) are mutually exclusive", ierr)
1361 : : end if
1362 : :
1363 : 109 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
1364 : 109 : call chkint_eq(1,1,cond_string,cond_values,ierr,'eph_frohlichm',dt%eph_frohlichm,2,[0,1],iout)
1365 : :
1366 [ + + ]: 109 : if (dt%eph_stern /= 0) then
1367 : : ! Check requirements for Sternheimer.
1368 [ - + ]: 25 : if (dt%tolwfr == zero) then
1369 : 0 : ABI_ERROR_NOSTOP("tolwfr must be specified when eph_stern /= 0", ierr)
1370 : : end if
1371 [ - + ]: 25 : if (dt%getpot_filepath == ABI_NOFILE) then
1372 : 0 : ABI_ERROR_NOSTOP("getpot_filepath is required when eph_stern /= 0", ierr)
1373 : : end if
1374 [ + - - + : 25 : if (all(dt%sigma_bsum_range /= 0)) then
- + ]
1375 : 0 : ABI_ERROR_NOSTOP("sigma_bsum_range cannot be used when eph_stern /= 0", ierr)
1376 : : end if
1377 : : end if
1378 : :
1379 [ + + + + : 418 : if (dt%ibte_prep /= 0 .and. any(dt%sigma_ngkpt /= 0)) then
+ + - + ]
1380 : 0 : ABI_ERROR_NOSTOP("sigma_ngkpt cannot be used to downsample the k-mesh when ibte_prep is used.", ierr)
1381 : : end if
1382 : :
1383 : : ! Additional checks for GWPT
1384 [ + + ]: 109 : if (dt%eph_task == 17) then
1385 : 3 : call chkdpr(0,0,cond_string,cond_values,ierr,'ecuteps',dt%ecuteps,1,0.0_dp,iout)
1386 [ - + ]: 3 : if (dt%ecuteps <= 0) then
1387 : 0 : ABI_ERROR_NOSTOP("ecuteps must be specified if GWPT is activated", ierr)
1388 : : end if
1389 [ - + ]: 3 : if (dt%ecutsigx <= 0) then
1390 : 0 : ABI_ERROR_NOSTOP("ecutsigx must be specified if GWPT is activated", ierr)
1391 : : end if
1392 [ - + ]: 3 : if (any(dt%ppmodel == [3, 4])) then
1393 : 0 : ABI_ERROR_NOSTOP("GWPT does not support ppmodel 3 or 4", ierr)
1394 : : end if
1395 : : end if
1396 : :
1397 [ + + ]: 109 : if (dt%eph_task == 18) then
1398 : : ! Compute e-ph matrix elements along q-path.
1399 [ - + ]: 2 : if (dt%nbdbuf == 0) then
1400 : 0 : msg = "nbdbuf > 0 is required for NSCF. Adjust nband and nbdbuf to converge only the bands of interests"
1401 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1402 : : end if
1403 : : end if
1404 : :
1405 : : end if ! RUNL_EPH
1406 : :
1407 [ + + + - : 42078 : if (any(dt%eph_np_pqbks /= 0)) then
- + ]
1408 : : ! Perform basic consistency check for MPI grid.
1409 : : ! (q-points and k-points will be computed at runtime so cannot perform checks at this level.
1410 [ # # # # ]: 0 : if (product(dt%eph_np_pqbks) /= all_nprocs) then
1411 : : write(msg, "(a,i0,3a, 6(a,1x,i0))") &
1412 : 0 : "Cannot create 5d Cartesian grid with nprocs: ", all_nprocs, ch10, &
1413 : 0 : "Idle processes are not supported. The product of the `nproc_*` vars should be equal to nproc.", ch10, &
1414 : 0 : "nprocs_pert (", dt%eph_np_pqbks(1), ") x nprocs_qpt (", dt%eph_np_pqbks(2), &
1415 : 0 : ") x nprocs_bsum (", dt%eph_np_pqbks(3), ") x nprocs_kcalc (", dt%eph_np_pqbks(4), &
1416 : 0 : ") x nprocs_spin (", dt%eph_np_pqbks(5), ") != ", all_nprocs
1417 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1418 : : end if
1419 : :
1420 : : ! Check spin
1421 [ # # ]: 0 : if (all(dt%eph_np_pqbks(5) /= [0, 1])) then
1422 [ # # ]: 0 : if (dt%nspinor == 2) then
1423 : 0 : ABI_ERROR_NOSTOP("Spin parallelism cannot be used when nspinor == 2", ierr)
1424 [ # # # # ]: 0 : else if (dt%nspinor == 1 .and. dt%eph_np_pqbks(5) > dt%nsppol) then
1425 : 0 : ABI_ERROR_NOSTOP("nproc for spin parallelism cannot be greater than nsppol", ierr)
1426 : : end if
1427 : : end if
1428 : :
1429 [ # # # # ]: 0 : if (dt%eph_np_pqbks(1) /= 0 .and. dt%eph_np_pqbks(1) > 3 * dt%natom ) then
1430 : 0 : ABI_ERROR_NOSTOP("nproc for pert parallelism cannot be greater than 3 * natom", ierr)
1431 : : end if
1432 : :
1433 [ # # ]: 0 : if (mod(3 * dt%natom, dt%eph_np_pqbks(1)) /= 0) then
1434 : 0 : ABI_ERROR_NOSTOP("nproc for pert parallelism must divide 3 * natom.", ierr)
1435 : : end if
1436 : :
1437 : : #ifndef HAVE_NETCDF_MPI
1438 : : if (abs(dt%eph_task) == 4 .and. (dt%eph_np_pqbks(4) /= 1 .or. dt%eph_np_pqbks(5) /= 1)) then
1439 : : ABI_ERROR_NOSTOP("k-point and/or spin parallelism in EPH code requires Netcdf4 with MPI-IO support!", ierr)
1440 : : end if
1441 : : #endif
1442 : : end if
1443 : :
1444 : : ! exchmix
1445 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'exchmix',dt%exchmix,1,0.0_dp,iout)
1446 : :
1447 : : ! extrapwf
1448 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'extrapwf',dt%extrapwf,3, [0,1,2], iout)
1449 [ + + - + ]: 7013 : if (dt%extrapwf>0.and.dt%densfor_pred<5) then
1450 : : write(msg,'(3a)')&
1451 : 0 : 'extrapwf keyword (extrapolation of WF) is only compatible with',ch10,&
1452 : 0 : 'densfor_pred=5 or 6; please change densfor_pred value.'
1453 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
1454 : : ! MT oct 14: Should use chkint_eq but the msg is not clear enough
1455 : : end if
1456 : :
1457 : : ! expert_user
1458 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'expert_user',dt%expert_user,4, [0,1,2,3],iout)
1459 : :
1460 : : ! fermie_nest
1461 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'fermie_nest',dt%fermie_nest,1,0.0_dp,iout)
1462 : :
1463 : : ! ffnl_lw
1464 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ffnl_lw',dt%ffnl_lw,2,(/0,1/),iout)
1465 : :
1466 : : ! fftgw
1467 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'fftgw',dt%fftgw,8, [00,01,10,11,20,21,30,31],iout)
1468 : :
1469 : : ! fockoptmix
1470 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'fockoptmix',&
1471 : 7013 : dt%fockoptmix,12,[0,1,11,201,211,301,401,501,601,701,801,901],iout)
1472 : :
1473 [ + + ]: 7013 : if (dt%paral_kgb/=0) then
1474 : 628 : cond_string(1)='paral_kgb' ; cond_values(1)=dt%paral_kgb
1475 : : ! Make sure that dt%fockoptmix is 0, 1 or 11 (wfmixalg==0)
1476 : 628 : call chkint_eq(1,1,cond_string,cond_values,ierr,'fockoptmix',dt%fockoptmix,3,(/0,1,11/),iout)
1477 : : end if
1478 : :
1479 : : ! fock_icutcoul ! FBruneval: I have forbidden values 1, 2, 4 since they are buggy
1480 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'fock_icutcoul',dt%fock_icutcoul,3,[0,3,5],iout)
1481 : :
1482 : : ! frzfermi
1483 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'frzfermi',dt%frzfermi,2,[0,1],iout)
1484 : :
1485 : : ! fxcartfactor
1486 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'fxcartfactor',dt%fxcartfactor,1,zero,iout)
1487 : :
1488 : : ! ga_algor
1489 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ga_algor',dt%ga_algor,3,[1,2,3],iout)
1490 : :
1491 : : ! ga_fitness
1492 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ga_fitness',dt%ga_fitness,3,[1,2,3],iout)
1493 : :
1494 : : ! ga_opt_percent
1495 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'ga_opt_percent',dt%ga_opt_percent,1,tol8,iout)
1496 : :
1497 : : ! getxred
1498 [ + + ]: 7013 : if(dt%getxcart/=0)then
1499 : 30 : cond_string(1)='getxcart' ; cond_values(1)=dt%getxcart
1500 : : ! Make sure that dt%getxred is 0. NB: this has already been checked elsewhere:
1501 : : ! that only one of xred xcart xrandom getxred getxcart are set
1502 : 30 : call chkint_eq(1,1,cond_string,cond_values,ierr,'getxred',dt%getxred,1,[0],iout)
1503 : : end if
1504 : :
1505 : : ! goprecon
1506 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'goprecon',dt%goprecon,4,[0,1,2,3],iout)
1507 : :
1508 : : ! gpu_devices
1509 [ - + ]: 7013 : if (dt%gpu_option/=ABI_GPU_DISABLED) then
1510 [ # # # # : 0 : if (all(gpu_devices(:)==-2)) then
# # ]
1511 [ # # ]: 0 : gpu_devices(:)=dt%gpu_devices(:)
1512 [ # # # # : 0 : else if (any(dt%gpu_devices(:)/=gpu_devices(:))) then
# # ]
1513 : : write(msg,'(3a)')&
1514 : 0 : 'GPU device(s) selection cannot be different from one dataset to another!',ch10,&
1515 : 0 : 'Action: change gpu_devices in input file.'
1516 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1517 : : end if
1518 : : end if
1519 : :
1520 : : ! gpu_nfft_blocks
1521 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gpu_nfft_blocks',dt%gpu_nfft_blocks,0,iout)
1522 [ + - - + ]: 7013 : if (dt%gpu_option/=ABI_GPU_OPENMP .and. dt%gpu_nfft_blocks/=0) then
1523 : 0 : ABI_WARNING('gpu_nfft_blocks is ignored outside of OpenMP GPU (gpu_option 2)!')
1524 : : end if
1525 : :
1526 : : ! gpu_kokkos_nthrd
1527 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gpu_kokkos_nthrd',dt%gpu_kokkos_nthrd,1,iout)
1528 : :
1529 : : ! gpu_nl_distrib
1530 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gpu_nl_distrib',dt%gpu_nl_distrib,2,(/0,1/),iout)
1531 [ + - - + ]: 7013 : if (dt%gpu_option/=ABI_GPU_OPENMP .and. dt%gpu_nl_distrib==1) then
1532 : 0 : ABI_WARNING('gpu_nl_distrib is ignored outside of OpenMP GPU (gpu_option 2)!')
1533 : : end if
1534 : :
1535 : : ! gpu_nl_splitsize
1536 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gpu_nl_splitsize',dt%gpu_nl_splitsize,0,iout)
1537 [ + - - + ]: 7013 : if (dt%gpu_option/=ABI_GPU_OPENMP .and. dt%gpu_nl_splitsize/=0) then
1538 : 0 : ABI_WARNING('gpu_nl_splitsize is ignored outside of OpenMP GPU (gpu_option 2)!')
1539 : : end if
1540 : :
1541 : : ! gpu_option
1542 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'gpu_option',dt%gpu_option,4, &
1543 : 7013 : & (/ABI_GPU_DISABLED,ABI_GPU_LEGACY,ABI_GPU_OPENMP,ABI_GPU_KOKKOS/),iout)
1544 [ - + ]: 7013 : if (dt%gpu_option/=ABI_GPU_DISABLED) then
1545 : : ! if (dt%nspinor==2) then
1546 : : ! write(msg,'(3a)')&
1547 : : !& 'Use of GPU is not allowed when nspinor==2 !',ch10,&
1548 : : !& 'Action: impose gpu_option=0 in your input file.'
1549 : : ! ABI_ERROR_NOSTOP(msg, ierr)
1550 : : ! end if
1551 : : ! if (dt%optdriver==RUNL_GSTATE.and.mod(dt%wfoptalg,10)/=4) then
1552 : : ! write(msg,'(6a)') ch10,&
1553 : : ! & ' chkinp: ERROR -',ch10,&
1554 : : ! & ' When GPU is in use (gpu_option>0), wfoptalg must be 4 or 14 !',ch10,&
1555 : : ! & ' Action: change wfoptalg in your input file.'
1556 : : ! call wrtout(std_out,msg)
1557 : : ! ierr=ierr+1
1558 : : ! end if
1559 [ # # # # ]: 0 : if (dt%useylm == 0 .and. dt%optdriver /= RUNL_GWR) then
1560 : : write(msg,'(3a)')&
1561 : 0 : 'Use of GPU is not allowed when useylm==0 !',ch10,&
1562 : 0 : 'Action: impose useylm=1 in your input file.'
1563 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1564 : : end if
1565 [ # # ]: 0 : if (dt%tfkinfunc>0) then
1566 : : write(msg,'(5a)')&
1567 : 0 : 'gpu_option/=0 (use of GPU) is not allowed when tfkinfunc>0 !',ch10,&
1568 : 0 : 'Action: suppress gpu_option from your input file',ch10,&
1569 : 0 : ' (GPU will be used but with another mechanism)'
1570 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1571 : : end if
1572 [ # # # # : 0 : if (dt%ngfft(4)/=dt%ngfft(1).or.dt%ngfft(5)/=dt%ngfft(2).or.dt%ngfft(6)/=dt%ngfft(3)) then
# # ]
1573 : : write(msg,'(3a)')&
1574 : 0 : 'When GPU is in use (gpu_option/=0), ngfft(4:6) must be equal to ngfft(1:3) !',ch10,&
1575 : 0 : 'Action: suppress ngfft in input file or change it.'
1576 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1577 : : end if
1578 : : #ifndef HAVE_GPU
1579 : 0 : write(msg,'(6a)') ch10,&
1580 : 0 : ' invars0: ERROR -',ch10,&
1581 : 0 : ' Input variable gpu_option is on but abinit hasn''t been built with GPU mode enabled !',ch10,&
1582 : 0 : ' Action: suppress the input variable gpu_option or re-compile ABINIT with GPU enabled.'
1583 : 0 : call wrtout(std_out,msg)
1584 : 0 : ierr=ierr+1
1585 : : #endif
1586 : : !#ifndef HAVE_GPU_CUDA_DP
1587 : : ! write(msg,'(10a)') ch10,&
1588 : : !& ' invars0: ERROR -',ch10,&
1589 : : !& ' Input variable gpu_option is on but abinit hasn''t been built',ch10,&
1590 : : !& ' with GPU mode in DOUBLE PRECISION enabled !',ch10,&
1591 : : !& ' Action: suppress input variable gpu_option',ch10,&
1592 : : !& ' or re-compile ABINIT with double precision GPU enabled.'
1593 : : ! call wrtout(std_out,msg)
1594 : : ! ierr=ierr+1
1595 : : !#endif
1596 : : end if
1597 : :
1598 : : ! gpu_thread_limit
1599 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gpu_thread_limit',dt%gpu_thread_limit,0,iout)
1600 : :
1601 : : ! RT-TDDFT
1602 [ + + ]: 7013 : if (dt%optdriver == RUNL_RTTDDFT) then
1603 : : ! getwfk / getwfk_filepath / irdwfk
1604 [ + + + - : 50 : if (dt%getwfk == 0 .and. dt%irdwfk == 0 .and. dt%getwfk_filepath==ABI_NOFILE .and. dt%td_restart==0) then
+ + - + ]
1605 : : write(msg, '(3a)' ) &
1606 : 0 : 'Initial KS orbitals need to be read in WFK file for RT-TDDFT runs!',ch10,&
1607 : 0 : 'Action: set irdwfk or getwfk /= 0 or specify the WFK filename using getwfk_filepath.'
1608 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1609 : : endif
1610 : : ! usewvl
1611 [ - + ]: 50 : if (dt%usewvl /= 0) then
1612 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and wavelets are not compatible, set usewvl to 0.', ierr)
1613 : : endif
1614 : : ! nimage
1615 [ - + ]: 50 : if (dt%nimage > 1) then
1616 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and multiple images are not compatible, set nimage to 1.', ierr)
1617 : : endif
1618 : : ! tfkinfunc
1619 [ - + ]: 50 : if (dt%tfkinfunc == 2) then
1620 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and Thomas-Fermi functionals are not compatible, set tfkinfunc to 0.', ierr)
1621 : : endif
1622 : : ! positron
1623 [ - + ]: 50 : if (dt%positron /= 0) then
1624 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and Positron are not compatible, set positron to 0.', ierr)
1625 : : endif
1626 : : ! usefock
1627 [ - + ]: 50 : if (dt%usefock==1) then
1628 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and Exact exchange are not compatible, set usefock to 0.', ierr)
1629 : : end if
1630 : : ! usedmft
1631 [ - + ]: 50 : if (dt%usedmft /= 0) then
1632 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and DMFT are not compatible, set usedmft to 0.', ierr)
1633 : : endif
1634 : : ! usepawu
1635 [ - + ]: 50 : if (dt%usepawu /= 0) then
1636 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT with DFT+U has not been tested yet, set usepawu to 0.', ierr)
1637 : : endif
1638 : : ! usekden
1639 [ - + ]: 50 : if (xc_is_mgga) then
1640 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT with mGGA has not been tested yet and is thus not available.', ierr)
1641 : : end if
1642 : : ! vdw_xc
1643 [ - + ]: 50 : if (dt%vdw_xc /= 0) then
1644 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT with VDW corrected functionals has not been tested yet, set vdw_xc to 0.', ierr)
1645 : : endif
1646 : : ! ecutsm
1647 [ - + ]: 50 : if (dt%ecutsm > 0.0) then
1648 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT is not compatible with ecutsm, set ecutsm to 0.', ierr)
1649 : : end if
1650 : : !TODO FB: Should probably be made possible later
1651 : : ! useextfpmd
1652 [ - + ]: 50 : if (dt%useextfpmd /= 0) then
1653 : 0 : write(msg,'(a)') 'RT-TDDFT and extFPMD has not been tested yet, set useextfpmd to 0.'
1654 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1655 : : endif
1656 : : ! Magnetic case and spin-orbit
1657 : : ! nsspol, nspden, spinor
1658 [ + - - + ]: 50 : if (dt%nsppol /= 1 .or. dt%nspden /= 1 .or. dt%nspinor /=1) then
1659 : : write(msg,'(a)') 'RT-TDDFT has not been tested yet for magnetic cases nor with spin-orbit coupling, &
1660 : 0 : & set nsppol, nspden and nspinor to 1.'
1661 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1662 : : endif
1663 : : endif
1664 : :
1665 : : ! gw_invalid_freq
1666 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gw_invalid_freq',dt%gw_invalid_freq,3,[0,1,2],iout)
1667 : :
1668 : : ! gw_icutcoul
1669 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gw_icutcoul',dt%gw_icutcoul,11,[0,1,2,3,4,5,6,7,14,15,16],iout)
1670 : :
1671 : : ! gw_sigxcore
1672 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gw_sigxcore',dt%gw_sigxcore,2,[0,1],iout)
1673 : :
1674 [ + + + + : 7013 : if (dt%gw_sigxcore==1.and.dt%usepaw==1.and.optdriver==RUNL_SIGMA) then !SF check if core wf file is present
+ + ]
1675 [ + + ]: 5 : do ipsp=1,npsp
1676 : 3 : call pawpsp_check_corefile(corewf_str,corewf_exist,pspheads(ipsp)%filpsp)
1677 [ - + ]: 5 : if (.not. corewf_exist) then
1678 : 0 : write(msg,'(7a)') 'gw_sigxcore=1, but the core wave function file corresponding to ', ch10,&
1679 [ # # ]: 0 : trim(pspheads(ipsp)%filpsp), ch10,&
1680 : 0 : 'cannot be found.', ch10,&
1681 : 0 : 'Action: Provide a core wave function file for each atom type OR set gw_sigxcore=0'
1682 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1683 : : endif
1684 : : enddo
1685 : : endif
1686 : :
1687 : : ! gwcomp
1688 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gwcomp',dt%gwcomp,4,[-2,0,1,2],iout)
1689 : :
1690 [ - + - - ]: 7013 : if (dt%gwcomp == -2 .and. optdriver == RUNL_SIGMA) then
1691 : : ! Dynamic remainder: only GW with Godby-Needs or Hybertsen-Louie plasmon-pole models.
1692 : 0 : mod10=MOD(dt%gwcalctyp,10)
1693 [ # # # # ]: 0 : if (.not. ANY(mod10 == [SIG_GW_PPM, SIG_QPGW_PPM]) .or. ALL(dt%ppmodel /= [1,2])) then
1694 : 0 : ABI_ERROR_NOSTOP('gwcomp -2 requires a plasmon-pole model for Sigma_c (gwcalctyp 0, 10, 20 or 8, 18, 28) with ppmodel 1 or 2', ierr)
1695 : : end if
1696 : : end if
1697 : :
1698 [ - + - - ]: 7013 : if (abs(dt%gwcomp) == 2 .and. optdriver == RUNL_SCREENING) then
1699 : : ! The static (2) and dynamic (-2) remainders are for Sigma_c only: chi0 implements gwcomp 0 and 1.
1700 : 0 : write(msg,'(a,i0,3a)')'gwcomp ',dt%gwcomp,' is not available in the screening calculation (only 0 or 1).',ch10,&
1701 : 0 : 'Action: use gwcomp 0 or 1 for the screening dataset (e.g. gwcomp2 2 for the sigma dataset only)'
1702 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1703 : : end if
1704 : :
1705 [ + + ]: 7013 : if (dt%gwcomp/=0) then
1706 [ + + + - : 40 : if (optdriver==RUNL_SCREENING .and. dt%gwcomp == 1 .and. (dt%awtr /=1 .or. dt%spmeth /=0)) then
+ - - + ]
1707 : : write(msg,'(3a)' )&
1708 : 0 : 'When gwcomp == 1, the Adler-Wiser formula with time-reversal should be used',ch10,&
1709 : 0 : 'Action: set awtr to 1 or/and spmeth to 0'
1710 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1711 : : end if
1712 : :
1713 : : ! Extrapolar trick with HF, SEX and COHSEX is meaningless for Sigma
1714 [ + + ]: 40 : if(optdriver == RUNL_SIGMA) then
1715 : 19 : mod10=MOD(dt%gwcalctyp,10)
1716 [ - + ]: 19 : if ( ANY(mod10 == [SIG_HF, SIG_SEX, SIG_COHSEX]) ) then
1717 : : write(msg,'(3a)' )&
1718 : 0 : 'gwcomp/=0, is meaningless in the case of HF, SEX or COHSEX calculations. ',ch10,&
1719 : 0 : 'Action: set gwcomp to 0 or change gwcalctyp'
1720 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1721 : : end if
1722 : : end if
1723 [ - + ]: 40 : if (optdriver==RUNL_SIGMA .and. ALL( dt%ppmodel /= [0,1,2] )) then
1724 : : write(msg,'(a,i0,a)')&
1725 : 0 : 'The completeness trick cannot be used when ppmodel is ',dt%ppmodel,'. It should be set to 0, 1 or 2. '
1726 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1727 : : end if
1728 : : end if
1729 : :
1730 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gwmem',dt%gwmem,4,[0,1,10,11],iout)
1731 : :
1732 : : ! gwpara
1733 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gwpara',dt%gwpara,3,[0,1,2],iout)
1734 : :
1735 : : ! gwrpacorr
1736 [ + + ]: 7013 : if(dt%gwrpacorr>0) then
1737 : 5 : mod10=MOD(dt%gwcalctyp,10)
1738 [ - + ]: 5 : if (optdriver /= RUNL_SCREENING) then
1739 : : write(msg,'(3a)' )&
1740 : 0 : 'gwrpacorr>0 can only be used when calculating the screening',ch10,&
1741 : 0 : 'Action: set gwrpacorr to 0 or optdriver to 3'
1742 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1743 : : end if
1744 [ - + ]: 5 : if( mod10 /= SIG_GW_AC ) then
1745 : : write(msg,'(3a)' )&
1746 : 0 : 'gwrpacorr > 0 can only be used with purely imaginary frequencies',ch10,&
1747 : 0 : 'Action: set gwrpacorr to 0 or change gwcalctyp'
1748 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1749 : : end if
1750 : : end if
1751 : : ! gwgmcorr
1752 [ + + - + ]: 7013 : if(dt%gwgmcorr==1 .and. dt%gwrpacorr==0) then
1753 : : write(msg,'(3a)' )&
1754 : 0 : 'gwgmcorr=1 can only be used with gwrpacorr/=0',ch10,&
1755 : 0 : 'Action: set gwgmcorr to 0 or gwrpacorr > 0'
1756 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1757 : : end if
1758 : :
1759 : : ! gwls_stern_kmax
1760 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_stern_kmax',dt%gwls_stern_kmax,1,iout)
1761 : :
1762 : : ! gwls_npt_gauss_quad
1763 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_npt_gauss_quad',dt%gwls_npt_gauss_quad,1,iout)
1764 : :
1765 : : ! gwls_diel_model
1766 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_diel_model',dt%gwls_diel_model,1,iout)
1767 : 7013 : call chkint_le(0,0,cond_string,cond_values,ierr,'gwls_diel_model',dt%gwls_diel_model,3,iout)
1768 : :
1769 : : ! gwls_model_parameter
1770 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'gwls_model_parameter',dt%gwls_model_parameter,1,zero,iout)
1771 : :
1772 : : ! gwls_print_debug
1773 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_print_debug',dt%gwls_print_debug,0,iout)
1774 : :
1775 : : ! gwls_nseeds
1776 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_nseeds',dt%gwls_nseeds,1,iout)
1777 : :
1778 : : ! gwls_kmax_complement
1779 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_kmax_complement',dt%gwls_kmax_complement,0,iout)
1780 : :
1781 : : ! gwls_kmax_poles
1782 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_kmax_poles',dt%gwls_kmax_poles,0,iout)
1783 : :
1784 : : ! gwls_kmax_analytic
1785 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_kmax_analytic',dt%gwls_kmax_analytic,0,iout)
1786 : :
1787 : : ! gwls_kmax_numeric
1788 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_kmax_numeric',dt%gwls_kmax_numeric,0,iout)
1789 : :
1790 : : ! gwls_band_index
1791 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_band_index',dt%gwls_band_index,1,iout)
1792 : :
1793 : : ! gwls_exchange
1794 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_exchange',dt%gwls_exchange,0,iout)
1795 : :
1796 : : ! gwls_correlation
1797 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_correlation',dt%gwls_correlation,0,iout)
1798 : :
1799 : : ! gwls_first_seed
1800 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_first_seed',dt%gwls_first_seed,1,iout)
1801 : :
1802 : : ! gwls_recycle
1803 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_recycle',dt%gwls_recycle,0,iout)
1804 : 7013 : call chkint_le(0,0,cond_string,cond_values,ierr,'gwls_recycle',dt%gwls_recycle,2,iout)
1805 : :
1806 : : ! iatsph must between 1 and natom
1807 [ + + ]: 45051 : maxiatsph=maxval(dt%iatsph(1:dt%natsph))
1808 [ + + ]: 45051 : miniatsph=minval(dt%iatsph(1:dt%natsph))
1809 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'iatsph',miniatsph,1,iout)
1810 : 7013 : call chkint_le(0,0,cond_string,cond_values,ierr,'iatsph',maxiatsph,natom,iout)
1811 : :
1812 : : ! icoulomb
1813 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'icoulomb',dt%icoulomb,3,[0,1,2],iout)
1814 [ + + ]: 7013 : if (dt%nspden > 2) then
1815 : 184 : cond_string(1)='nspden' ; cond_values(1)=nspden
1816 : 184 : call chkint_eq(1,1,cond_string,cond_values,ierr,'icoulomb',dt%icoulomb,1,[0],iout)
1817 : : end if
1818 : :
1819 : : ! icutcoul
1820 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'icutcoul',dt%icutcoul,13,[0,1,2,3,4,5,6,7,14,15,16,22,55],iout)
1821 : :
1822 [ + + - + ]: 7013 : if(optdriver/=RUNL_RESPFN.and.dt%icutcoul==55)then
1823 : : write(msg, '(3a)' ) &
1824 : 0 : 'The PCM short-circuit Coulomb cutoff is only available for linear-esponse calculations',ch10,&
1825 : 0 : 'Action: set icutcoul /= 55 .'
1826 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1827 : : end if
1828 : :
1829 : : ! ieig2rf
1830 [ + + ]: 7013 : if(optdriver==RUNL_RESPFN.and.usepaw==1)then
1831 : 117 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
1832 : 117 : cond_string(2)='usepaw' ; cond_values(2)=usepaw
1833 : 117 : call chkint_eq(1,2,cond_string,cond_values,ierr,'ieig2rf',dt%ieig2rf,1,[0],iout)
1834 : : end if
1835 [ + + + + ]: 7013 : if(optdriver==RUNL_RESPFN.and.dt%paral_rf==1)then
1836 : 26 : cond_string(1)='paral_rf' ; cond_values(1)=dt%paral_rf
1837 : 26 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ieig2rf',dt%ieig2rf,1,[0],iout)
1838 : : end if
1839 : :
1840 : : ! imgmov
1841 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'imgmov',dt%imgmov,9,(/0,1,2,4,5,6,9,10,13/),iout)
1842 [ + + ]: 7013 : if (dt%imgmov>0 .and. dt%imgmov/=6) then ! when imgmov>0, except imgmov==6, allow only ionmov=0 and optcell=0
1843 : 37 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
1844 : 37 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ionmov',dt%ionmov,1,(/0/),iout)
1845 : 37 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
1846 : 37 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optcell',dt%optcell,1,(/0/),iout)
1847 : : end if
1848 : :
1849 : : ! imgwfstor
1850 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'imgwfstor',dt%imgwfstor,2,(/0,1/),iout)
1851 [ + + ]: 7013 : if (dt%extrapwf/=0) then ! extrapwf/=0 not allowed presently with imgwfstor
1852 : 1 : cond_string(1)='extrapwf' ; cond_values(1)=dt%extrapwf
1853 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'imgwfstor',dt%imgwfstor,1,(/0/),iout)
1854 : : endif
1855 [ + + ]: 7013 : if (dt%ntimimage<=1) then ! imgwfstor activate only when there is more than one time step for images
1856 : 6970 : cond_string(1)='ntimimage' ; cond_values(1)=dt%ntimimage
1857 : 6970 : call chkint_eq(1,1,cond_string,cond_values,ierr,'imgwfstor',dt%imgwfstor,1,(/0/),iout)
1858 : : endif
1859 : :
1860 : : ! inclvkb
1861 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'inclvkb',dt%inclvkb,2,(/0,2/),iout)
1862 : :
1863 : : ! intxc
1864 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'intxc',dt%intxc,2,(/0,1/),iout)
1865 [ + + ]: 7013 : if(dt%iscf==-1)then
1866 : 22 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
1867 : : ! Make sure that dt%intxc is 0
1868 : 22 : call chkint_eq(1,1,cond_string,cond_values,ierr,'intxc',dt%intxc,1,(/0/),iout)
1869 : : end if
1870 : : ! TEMPORARY
1871 [ + + ]: 7013 : if(optdriver==RUNL_RESPFN)then ! Make sure that dt%intxc is 0
1872 : 721 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
1873 : 721 : call chkint_eq(1,1,cond_string,cond_values,ierr,'intxc',dt%intxc,1,(/0/),iout)
1874 : : end if
1875 : :
1876 : : ! invovl_algo
1877 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'invovl_algo',dt%invovl_algo,2,(/0,1/),iout)
1878 : :
1879 : : ! invovl_dyn_prec
1880 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'invovl_dyn_prec',dt%invovl_dyn_prec,2,(/0,1/),iout)
1881 : :
1882 : : ! invovl_precision: must be > 1e-30 and below 1
1883 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'invovl_precision',dt%invovl_precision,1,tol30,iout)
1884 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'invovl_precision',dt%invovl_precision,-1,0.99_dp,iout)
1885 : :
1886 : : ! invovl_prec_ceil: must be >= invovl_precision and below 1 if dynamic precision is used
1887 [ + + ]: 7013 : if (dt%invovl_dyn_prec==1) then
1888 : 6 : cond_string(1)='invovl_dyn_prec' ; cond_values(1)=dt%invovl_dyn_prec
1889 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'invovl_prec_ceil',dt%invovl_prec_ceil,1,dt%invovl_precision,iout)
1890 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'invovl_prec_ceil',dt%invovl_prec_ceil,-1,0.99_dp,iout)
1891 : : end if
1892 : :
1893 : : ! invovl_algo, invovl_dyn_prec: warn if set but unused
1894 [ + + + + : 7013 : if (usepaw==1 .and. dt%cprj_in_memory/=0 .and. &
+ - - + ]
1895 : : & (dt%invovl_algo/=0 .or. dt%invovl_dyn_prec/=0)) then
1896 : 0 : write(msg,'(a)') 'invovl_algo and invovl_dyn_prec have no effect with cprj_in_memory/=0 (inverse overlap not used).'
1897 : 0 : ABI_WARNING(msg)
1898 : : end if
1899 [ + + + - : 7013 : if (dt%invovl_algo/=0 .and. (dt%wfoptalg==1 .or. dt%gpu_option==ABI_GPU_LEGACY .or. dt%gpu_option==ABI_GPU_KOKKOS)) then
+ - - + ]
1900 : 0 : write(msg,'(a)') 'invovl_algo/=0 is only implemented for wfoptalg=111/112 with gpu_option=0 or 2. It will be ignored.'
1901 : 0 : ABI_WARNING(msg)
1902 : : end if
1903 : :
1904 : : ! ionmov
1905 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'ionmov',&
1906 : 7013 : dt%ionmov,25, [0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,20,21,22,23,24,25,26,28],iout)
1907 : :
1908 : : ! When optcell/=0, ionmov must be 2, 3, 13, 22 or 25, 28 (except if imgmov>0)
1909 [ + + ]: 7013 : if(dt%optcell/=0)then
1910 [ + - ]: 97 : if (dt%imgmov==0) then
1911 : 97 : cond_string(1)='optcell' ; cond_values(1)=dt%optcell
1912 : 97 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ionmov',dt%ionmov,8,[2,3,13,15,16,22,25,28],iout)
1913 : : else
1914 : 0 : cond_string(1)='optcell' ; cond_values(1)=dt%optcell
1915 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ionmov',dt%ionmov,1,(/0/),iout)
1916 : : end if
1917 : : end if
1918 [ + + ]: 7013 : if (dt%ionmov == 13) then
1919 : 5 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
1920 : : ! Make sure that nnos is not null
1921 : 5 : call chkint_ge(1,1,cond_string,cond_values,ierr,'nnos',dt%nnos,1,iout)
1922 : : end if
1923 : :
1924 : : ! iprcel
1925 : 7013 : call chkint(0,0,cond_string,cond_values,ierr,'iprcel',dt%iprcel,1,(/0/),1,21,iout)
1926 : : if(nsppol==2 .and. (dt%occopt>=3 .and. dt%occopt<=9).and.mod(dt%iprcel,10)>49 )then
1927 : : write(msg,'(5a)')&
1928 : : 'For spin-polarized metallic systems (occopt>3),',ch10,&
1929 : : 'only RPA dielectric matrix can be evaluated) !',ch10,&
1930 : : 'Action: change iprcel value in input file (mod(iprcel,100)<50) !'
1931 : : ABI_ERROR_NOSTOP(msg, ierr)
1932 : : end if
1933 [ + + - + ]: 7013 : if(dt%npspinor>1.and.dt%iprcel>0)then
1934 : : write(msg,'(5a)')&
1935 : 0 : 'When parallelization over spinorial components is activated (npspinor>1),',ch10,&
1936 : 0 : 'only model dielectric function is allowed (iprcel=0) !',ch10,&
1937 : 0 : 'Action: change iprcel value in input file !'
1938 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1939 : : end if
1940 [ + + ]: 7013 : if(dt%iprcel>=200 .and. dt%iprcel<300) then
1941 : :
1942 : 2 : cond_string(1)='iprcel' ; cond_values(1)=dt%iprcel
1943 : : !Implemented models for chi0-based preconditioning are 200, 201, 202, [203, 210, 211, 212, 299]
1944 : 2 : call chkint_eq(1, 1, cond_string, cond_values(1), ierr, 'iprcel', dt%iprcel, 8, [200, 201, 202, 203, 210, 211, 212, 299], iout)
1945 : : !chi0-based preconditioning (iprcel=2**) incompatible with fft-grid parallelization.
1946 : 2 : call chkint_eq(1, 1, cond_string, cond_values, ierr, 'npfft', dt%npfft, 1, [1], iout)
1947 : : !chi0-based preconditioning (iprcel=2**) needs a smooth smearing.
1948 : 2 : call chkint_eq(1, 1, cond_string, cond_values, ierr, 'occopt', dt%occopt, 5, [3, 4, 5, 6, 7], iout)
1949 : : !chi0-based preconditioning (iprcel=2**) only implemented on the fine grid (PAW).
1950 [ - + ]: 2 : if (usepaw==1) then
1951 : 0 : call chkint_eq(1, 1, cond_string, cond_values, ierr, 'pawmixdg', dt%pawmixdg, 1, [1], iout)
1952 : : end if
1953 : : !chi0-based preconditioning without RPA (iprcel=201/2/3) incompatible with non-collinear magnetism and non-LDA functionals.
1954 [ + + ]: 2 : if (dt%iprcel>=201 .and. dt%iprcel<=203) then
1955 [ + - ]: 1 : if (.not. xc_is_lda) then
1956 : 1 : cond_string(2)='ixc' ; cond_values(2)=dt%ixc
1957 : 1 : call chkint_ne(1, 2, cond_string, cond_values, ierr, 'nspden', dt%nspden, 1, [4], iout)
1958 : : end if
1959 : : end if
1960 : : !Hybrid preconditioning (iprcel=202/3)
1961 [ + + ]: 2 : if (dt%iprcel>=202 .and. dt%iprcel<=203) then
1962 : : !Hybrid preconditioning (iprcel=202/3) not (yet) implemented with band parallelisation and non-collinear magnetism.
1963 [ - + ]: 1 : if (dt%nspden>2) then
1964 : 0 : cond_string(2)='nspden' ; cond_values(2)=dt%nspden
1965 : 0 : call chkint_eq(1, 2, cond_string, cond_values, ierr, 'npband', dt%npband, 1, [1], iout)
1966 : : end if
1967 : : !Hybrid preconditioning (iprcel=202/3) needs nsppol=2 => nspden=2 and nspinor=2 => nspden=4
1968 [ + - ]: 1 : if (dt%nsppol==2) then
1969 : 1 : cond_string(2)='nsppol' ; cond_values(2)=dt%nsppol
1970 : 1 : call chkint_eq(1, 2, cond_string, cond_values, ierr, 'nspden', dt%nspden, 1, [2], iout)
1971 : : end if
1972 [ - + ]: 1 : if (dt%nspinor==2) then
1973 : 0 : cond_string(2)='nspinor' ; cond_values(2)=dt%nspinor
1974 : 0 : call chkint_eq(1, 2, cond_string, cond_values, ierr, 'nspden', dt%nspden, 1, [4], iout)
1975 : : end if
1976 : : !Hybrid preconditioning (iprcel=202/3) needs precon_in_memory=1 with band parallelization.
1977 [ - + ]: 1 : if (dt%npband>1) then
1978 : 0 : cond_string(2)='npband' ; cond_values(2)=dt%npband
1979 : 0 : call chkint_eq(1, 2, cond_string, cond_values, ierr, 'precon_in_memory', dt%precon_in_memory, 1, [1], iout)
1980 : : end if
1981 : : end if
1982 : :
1983 : : end if
1984 : :
1985 : : ! irandom
1986 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'irandom',dt%irandom,3, [1,2,3], iout)
1987 : :
1988 : : ! iscf
1989 [ + - ]: 7013 : if (usewvl ==0) then
1990 : : call chkint_eq(0,0,cond_string,cond_values,ierr,&
1991 : 7013 : 'iscf',dt%iscf,18, [-3,-2,-1,1,2,3,4,5,6,7,11,12,13,14,15,16,17,22], iout)
1992 : : else
1993 : : ! If usewvl: wvlbigdft indicates that the BigDFT workflow will be followed
1994 [ # # # # ]: 0 : wvlbigdft=(dt%usewvl==1.and.dt%wvl_bigdft_comp==1)
1995 : 0 : cond_string(1)='wvl_bigdft_comp' ; cond_values(1)=dt%wvl_bigdft_comp
1996 [ # # ]: 0 : if(wvlbigdft) then
1997 : : call chkint_eq(1,1,cond_string,cond_values,ierr,&
1998 : 0 : 'iscf',dt%iscf,15,(/0,1,2,3,4,5,6,7,11,12,13,14,15,16,17/),iout)
1999 : : else
2000 : : call chkint_eq(1,1,cond_string,cond_values,ierr,&
2001 : 0 : 'iscf',dt%iscf,18,(/-3,-2,-1,1,2,3,4,5,6,7,11,12,13,14,15,16,17,22/),iout)
2002 : : end if
2003 : : ! If wvl+metal, iscf cannot be 0
2004 [ # # ]: 0 : if (dt%occopt>2) then
2005 : 0 : cond_string(1)='occopt' ; cond_values(1)=dt%occopt
2006 : : call chkint_eq(1,1,cond_string,cond_values,ierr,&
2007 : 0 : 'iscf',dt%iscf,18,(/-3,-2,-1,1,2,3,4,5,6,7,11,12,13,14,15,16,17,22/),iout)
2008 : : end if
2009 : : end if
2010 : :
2011 : : ! If ionmov==4, iscf must be 2, 12, 5 or 6.
2012 [ + + ]: 7013 : if(dt%ionmov==4)then
2013 : 6 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
2014 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'iscf',dt%iscf,4,(/2,12,5,6/),iout)
2015 : : end if
2016 : : ! If PAW, iscf cannot be -1, 11
2017 [ + + ]: 7013 : if (usepaw==1 .and. usewvl==0) then
2018 : 1217 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
2019 : 1217 : call chkint_eq(1,1,cond_string,cond_values,ierr,'iscf',dt%iscf,11,(/-3,-2,2,3,4,7,12,13,14,17,22/),iout)
2020 : : end if
2021 : : ! Mixing on density is only allowed for GS calculations or for drivers where it is not used.
2022 [ + + + + : 59508 : if(optdriver /= RUNL_GSTATE .and. all(optdriver /= [RUNL_SCREENING,RUNL_SIGMA,RUNL_BSE,RUNL_EPH, &
+ + ]
2023 : : RUNL_WFK,RUNL_NONLINEAR,RUNL_RTTDDFT, RUNL_GWR])) then
2024 : 746 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
2025 : 746 : call chkint_le(1,1,cond_string,cond_values,ierr,'iscf',dt%iscf,9,iout)
2026 : : end if
2027 : : ! When pawoptmix=1 and nspden=4, iscf must be >=10
2028 [ + + - + ]: 7013 : if(dt%pawoptmix/=0.and.nspden==4)then
2029 : 0 : cond_string(1)='nspden' ; cond_values(1)=nspden
2030 : 0 : cond_string(2)='pawoptmix' ; cond_values(2)=dt%pawoptmix
2031 : 0 : call chkint_ge(2,2,cond_string,cond_values,ierr,'iscf',dt%iscf,10,iout)
2032 : : end if
2033 : :
2034 : : ! istatimg
2035 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'istatimg',dt%istatimg,2,(/0,1/),iout)
2036 [ - + ]: 7013 : if (dt%string_algo==STRING_ALGO_SIMPLIFIED_ENERGY) then
2037 : 0 : cond_string(1)='string_algo' ; cond_values(1)=dt%string_algo
2038 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'istatimg',dt%istatimg,1,(/1/),iout)
2039 : : end if
2040 : :
2041 : : ! istwfk
2042 [ + + + + : 120763 : if(dt%usefock==1 .and. dt%optdriver/=RUNL_SIGMA .and. mod(dt%wfoptalg,10)/=5 .and. maxval(abs(dt%istwfk(1:nkpt)-1)) > 0 .and. nkpt > 1 ) then
+ + + - -
+ ]
2043 : : write(msg,'(3a)' )&
2044 : 0 : 'When usefock==1 and several k-points, unless sigma calculation, all the components of istwfk must be 1.',ch10,&
2045 : 0 : 'Action: set istwfk to 1 for all k-points'
2046 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2047 : : end if
2048 : :
2049 [ + + - + : 120763 : if(dt%usewvl==1 .and. maxval( abs(dt%istwfk(1:nkpt)-1) ) >0)then
- - ]
2050 : : write(msg,'(3a)' )&
2051 : 0 : 'When usewvl==1, all the components of istwfk must be 1.',ch10,&
2052 : 0 : 'Action: set istwfk to 1 for all k-points'
2053 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2054 : : end if
2055 : :
2056 [ + + + + : 120763 : if(response==1 .and. maxval( abs(dt%istwfk(1:nkpt)-1) ) >0)then
- + ]
2057 : : ! Force istwfk to be 1 for RF calculations
2058 : : ! Other choices cannot be realized yet, because of the ddk perturbation.
2059 : : write(msg,'(5a)' )&
2060 : 0 : 'When response==1, all the components of istwfk must be 1.',ch10,&
2061 : 0 : 'Not yet programmed for time-reversal symmetry.',ch10,&
2062 : 0 : 'Action: set istwfk to 1 for all k-points'
2063 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2064 : : end if
2065 [ + + + + : 120763 : if(dt%nbandkss/=0 .and. dt%kssform/=3 .and. maxval( abs(dt%istwfk(1:nkpt)-1) ) >0)then
+ + - + ]
2066 : : write(msg,'(5a)' )&
2067 : 0 : 'When nbandkss/=0 and kssform/=3 all the components of istwfk must be 1.',ch10,&
2068 : 0 : 'Not yet programmed for time-reversal symmetry.',ch10,&
2069 : 0 : 'Action: set istwfk to 1 for all k-points'
2070 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2071 : : end if
2072 [ + + + + : 173235 : if(dt%berryopt/=0 .and. maxval(dt%istwfk(:))/=1)then
- + ]
2073 : : write(msg,'(5a)' )&
2074 : 0 : 'When berryopt/=0, all the components of istwfk must be 1.',ch10,&
2075 : 0 : 'Not yet programmed for time-reversal symmetry.',ch10,&
2076 : 0 : 'Action: set istwfk to 1 for all k-points'
2077 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2078 : : end if
2079 [ + + - + : 120763 : if ( dt%gpu_option/=0 .and. dt%gpu_option/=2 .and. maxval( abs(dt%istwfk(1:nkpt)-1) ) > 0 ) then
- - ]
2080 : : write(msg,'(3a)' )&
2081 : 0 : 'When gpu_option is neither 0 nor 2, all the components of istwfk must be 1.',ch10,&
2082 : 0 : 'Action: set istwfk to 1 for all k-points or change gpu_option.'
2083 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2084 : : end if
2085 : :
2086 [ + + + + : 108717 : if ( dt%npfft>1 .and. any( dt%istwfk(1:nkpt) > 2 ) ) then
+ + - + ]
2087 : : write(msg,'(3a)' )&
2088 : 0 : 'When npfft>1, all the components of istwfk must be 1 or 2.',ch10,&
2089 : 0 : 'Action: set "npfft 1" or set "istwfk *1" in the input file. If only one k-point which is "0 0 0" then set "istwfk 2".'
2090 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2091 : : end if
2092 : :
2093 : : ! ixc
2094 : : call chkint(0,0,cond_string,cond_values,ierr,&
2095 : 7013 : & 'ixc',dt%ixc,36,(/0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,21,22,23,24,26,27,31,32,33,34,35,40,41,42,50,51,60/),-1,0,iout) ! One of the values, or negative
2096 [ + + ]: 7013 : if(dt%iscf==-1)then
2097 : 22 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
2098 : : ! Make sure that ixc is 1, 7, 8, 20, 21 or 22 (native functionals only for TDDFT - LibXC functionals have not been tested !)
2099 : 22 : call chkint(1,1,cond_string,cond_values,ierr,'ixc',dt%ixc,6,(/1,7,8,20,21,22/),0,0,iout)
2100 : : end if
2101 [ + + ]: 7013 : if(response==1)then
2102 : 755 : cond_string(1)='response' ; cond_values(1)=response
2103 : : ! Make sure that ixc is between 0 and 9, or 11, 12, 14, 15, 23 or 24 or negative
2104 : : call chkint(1,1,cond_string,cond_values,ierr,&
2105 : 755 : 'ixc',dt%ixc,17,(/0,1,2,3,4,5,6,7,8,9,11,12,14,15,23,24,51/),-1,0,iout)
2106 : : end if
2107 [ + + ]: 7013 : if(nspden/=1)then
2108 : 1975 : cond_string(1)='nspden' ; cond_values(1)=nspden
2109 : : ! Make sure that ixc is 0, 1 , the gga, or Fermi-Amaldi, or negative
2110 : : call chkint(1,1,cond_string,cond_values,ierr,&
2111 : 1975 : 'ixc',dt%ixc,25,(/0,1,7,8,9,11,12,13,14,15,16,17,20,23,24,26,27,31,32,33,34,35,40,41,42/),-1,0,iout)
2112 : : end if
2113 [ + + + + ]: 7013 : if (dt%usepaw>0.and.(dt%ixc==-427.or.dt%ixc==-428)) then
2114 : 4 : ABI_WARNING('Range-separated Hybrid Functionals have not been extensively tested in PAW!!!')
2115 : : end if
2116 [ + + + + : 7013 : allowed=((xc_is_lda.and.dt%ixc<0).or.dt%ixc==0.or.dt%ixc==3.or.dt%ixc==7.or.dt%ixc==8)
+ + ]
2117 : : if(.not.allowed)then
2118 : 5481 : cond_string(1)='ixc' ; cond_values(1)=dt%ixc
2119 : 5481 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_NONLINEAR/),iout)
2120 : : end if
2121 [ + + ]: 7013 : if (xc_is_mgga) then
2122 : : ! mGGA not allowed for different drivers
2123 : 59 : cond_string(1)='ixc' ; cond_values(1)=dt%ixc
2124 : : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,5, &
2125 : 59 : [RUNL_SCREENING,RUNL_SIGMA,RUNL_BSE,RUNL_NONLINEAR,RUNL_LONGWAVE, RUNL_GWR, RUNL_EPH], iout)
2126 : : end if
2127 : :
2128 : : ! ixcpositron
2129 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ixcpositron',dt%ixcpositron,8,(/0,-1,1,11,2,3,31,4/),iout)
2130 : :
2131 : : ! ixcrot
2132 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ixcrot',dt%ixcrot,3,(/1,2,3/),iout)
2133 [ + + ]: 7013 : if(dt%rfmagn/=0)then
2134 [ + + ]: 12 : if(dt%ixcrot/=3)then
2135 : 2 : cond_string(1)='rfmagn' ; cond_values(1)=dt%rfmagn
2136 : 2 : cond_string(2)='ixcrot' ; cond_values(2)=dt%ixcrot
2137 : 2 : call chkdpr(1,2,cond_string,cond_values,ierr,'qptn(1)',dt%qptn(1),0,zero,iout)
2138 : 2 : call chkdpr(1,2,cond_string,cond_values,ierr,'qptn(2)',dt%qptn(2),0,zero,iout)
2139 : 2 : call chkdpr(1,2,cond_string,cond_values,ierr,'qptn(3)',dt%qptn(3),0,zero,iout)
2140 : : end if
2141 : : endif
2142 : :
2143 : : ! tim1rev
2144 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'tim1rev',dt%tim1rev,2,(/0,1/),iout)
2145 : :
2146 : : ! kptnrm and kpt
2147 : : ! Coordinates components must be between -1 and 1.
2148 [ - + ]: 7013 : if(dt%kptnrm<1.0-1.0d-10)then
2149 : : write(msg, '(a,es22.14,a,a,a)' )&
2150 : 0 : 'The input variable kptnrm is',dt%kptnrm,' while it must be >=1.0_dp.',ch10,&
2151 : 0 : 'Action: change the input variable kptnrm.'
2152 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2153 : : end if
2154 [ + + ]: 120763 : do ikpt=1,nkpt
2155 [ + + ]: 462013 : do mu=1,3
2156 [ - + ]: 455000 : if ( abs(dt%kpt(mu,ikpt))> dt%kptnrm*1.0000001_dp ) then
2157 : : write(msg, '(a,i5,a,a,a,a,3es22.14,a,a,a,a)' )&
2158 : 0 : 'For k point number',ikpt,' the reduced coordinates',ch10,&
2159 : 0 : 'generated by the input variables kpt and kptnrm are',ch10,&
2160 : 0 : dt%kpt(1,ikpt)/dt%kptnrm,dt%kpt(2,ikpt)/dt%kptnrm,dt%kpt(3,ikpt)/dt%kptnrm,ch10,&
2161 : 0 : 'while they must be between -1.0_dp and 1.0_dp (included).',ch10,&
2162 : 0 : 'Action: check kpt and kptnrm in the input file.'
2163 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2164 : : end if
2165 : : end do
2166 : : end do
2167 : :
2168 : : ! jellslab
2169 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'jellslab',dt%jellslab,2,(/0,1/),iout)
2170 : :
2171 [ + + ]: 7013 : if (dt%jellslab==1) then
2172 [ - + ]: 6 : if(dt%nimage>1)then
2173 : 0 : cond_string(1)='nimage' ; cond_values(1)=dt%nimage
2174 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'jellslab',dt%jellslab,1,(/0/),iout)
2175 : : end if
2176 : : ! slabwsrad must be positive
2177 : 6 : cond_string(1)='jellslab' ; cond_values(1)=dt%jellslab
2178 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'slabwsrad',dt%slabwsrad,1,zero,iout)
2179 : : ! slabzbeg must be positive
2180 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'slabzbeg',dt%slabzbeg,1,zero,iout)
2181 : : ! slabzend must be bigger than slabzbeg
2182 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'slabzend',dt%slabzend,1,dt%slabzbeg,iout)
2183 : : ! rprimd(3,3) must be bigger than slabzend
2184 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd33',rprimd(3,3),1,dt%slabzend,iout)
2185 : : ! Third real space primitive translation has to be orthogonal to the other ones,
2186 : : ! actually, for convenience it is useful that rprimd is something like:
2187 : : ! a b 0
2188 : : ! c d 0
2189 : : ! 0 0 e
2190 [ - + ]: 6 : if(abs(rprimd(1,3))+abs(rprimd(2,3))+abs(rprimd(3,1))+abs(rprimd(3,2))>tol12) then
2191 : : write(msg,'(3a)')&
2192 : 0 : 'Third real space vector is not orthogonal to the other ones,',ch10,&
2193 : 0 : 'this is needed to use jellium'
2194 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2195 : : end if
2196 : :
2197 : : ! Atoms have to be placed in the vacuum space
2198 [ + + ]: 12 : do iatom=1,natom
2199 : 6 : zatom=(dt%xred_orig(3,iatom,intimage)-anint(dt%xred_orig(3,iatom,intimage)-half+tol6))*rprimd(3,3)
2200 [ + + - + ]: 6 : if(abs(zatom-dt%slabzbeg)<tol8 .or. abs(zatom-dt%slabzend)<tol8) then
2201 [ - + ]: 2 : if(dt%znucl(dt%typat(iatom))>tol6) then
2202 : 0 : write(msg,'(a,i0,a)')'atom number=',iatom,' lies precisely on the jellium edge !'
2203 : 0 : ABI_WARNING(msg)
2204 : : end if
2205 : : cycle
2206 : : end if
2207 [ - + - - ]: 10 : if(zatom>dt%slabzbeg .and. zatom<dt%slabzend) then
2208 : 0 : write(msg,'(a,i0,a)')' atom number=',iatom,' is inside the jellium slab.'
2209 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2210 : : end if
2211 : : end do
2212 : : end if
2213 : :
2214 : : ! kptopt
2215 : 7013 : call chkint_le(0,0,cond_string,cond_values,ierr,'kptopt',dt%kptopt,4,iout)
2216 : : ! If kptopt < 0, it is only valid when iscf = -2
2217 [ + + ]: 7013 : if (dt%iscf/=-2) then
2218 : 6517 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
2219 : 6517 : call chkint_ge(1,1,cond_string,cond_values,ierr,'kptopt',dt%kptopt,0,iout)
2220 : : end if
2221 : : ! If hspinfield is applied, only kptopt = 0, 3, 4 are allowed
2222 [ + + + + : 28034 : if (any(abs(dt%hspinfield)>tol8)) then
+ + ]
2223 : 12 : cond_string(1) = 'hspinfield(x)' ; cond_values(1) = dt%hspinfield(1)
2224 : 12 : cond_string(2) = 'hspinfield(y)' ; cond_values(2) = dt%hspinfield(2)
2225 : 12 : cond_string(3) = 'hspinfield(z)' ; cond_values(3) = dt%hspinfield(3)
2226 : 12 : call chkint_eq(3,3,cond_string,cond_values,ierr,'kptopt',dt%kptopt,3,(/0,3,4/),iout)
2227 : : end if
2228 : :
2229 : : ! kssform
2230 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'kssform',dt%kssform,3,(/0,1,3/),iout)
2231 : :
2232 [ + - + + ]: 7013 : if (dt%kssform/=0 .and. dt%nbandkss/=0) then ! Check for outkss limitations.
2233 : 6 : call wrtout(std_out," Checking if input is consistent with KSS generation")
2234 : 6 : call chkint_eq(0,0,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,1,(/0/),iout)
2235 : 6 : call chkint_eq(0,0,cond_string,cond_values,ierr,'iomode',dt%iomode,2,(/IO_MODE_FORTRAN,IO_MODE_ETSF/),iout)
2236 : : end if
2237 : :
2238 : : ! localrdwf
2239 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'localrdwf',dt%localrdwf,2,(/0,1/),iout)
2240 [ - + ]: 7013 : if(dt%mkmem==0)then
2241 : 0 : cond_string(1)='mkmem' ; cond_values(1)=dt%mkmem
2242 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'localrdwf',dt%localrdwf,1,(/1/),iout)
2243 : : end if
2244 [ - + ]: 7013 : if(dt%mkqmem==0)then
2245 : 0 : cond_string(1)='mkqmem' ; cond_values(1)=dt%mkqmem
2246 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'localrdwf',dt%localrdwf,1,(/1/),iout)
2247 : : end if
2248 [ - + ]: 7013 : if(dt%mk1mem==0)then
2249 : 0 : cond_string(1)='mk1mem' ; cond_values(1)=dt%mk1mem
2250 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'localrdwf',dt%localrdwf,1,(/1/),iout)
2251 : : end if
2252 [ + + ]: 7013 : if(dt%iomode==IO_MODE_MPI)then
2253 : 28 : cond_string(1)='iomode' ; cond_values(1)=dt%iomode
2254 : 28 : call chkint_eq(1,1,cond_string,cond_values,ierr,'localrdwf',dt%localrdwf,1,(/1/),iout)
2255 : : end if
2256 : :
2257 : :
2258 : : ! LOTF
2259 : : #if defined HAVE_LOTF
2260 : : if (dt%ionmov==23) then
2261 : : write(msg, '(a,a)' ) ch10, '=== LOTF METHOD ================================================================'
2262 : : call wrtout(ab_out,msg)
2263 : : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
2264 : : call chkint_eq(0,1,cond_string,cond_values,ierr,'lotf_classic',dt%lotf_classic,1,(/5/),iout)
2265 : : call chkint_ge(0,1,cond_string,cond_values,ierr,'lotf_nitex',dt%lotf_nitex,1,iout)
2266 : : call chkint_ge(0,1,cond_string,cond_values,ierr,'lotf_nneigx',dt%lotf_nneigx,2,iout)
2267 : : call chkint_eq(0,1,cond_string,cond_values,ierr,'lotf_version',dt%lotf_version,1,(/2/),iout)
2268 : : end if
2269 : : #endif
2270 : :
2271 : : ! lw_flexo
2272 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'lw_flexo',dt%lw_flexo,5,(/0,1,2,3,4/),iout)
2273 [ + + ]: 7013 : if(dt%lw_flexo/=0)then
2274 : 3 : cond_string(1)='lw_flexo' ; cond_values(1)=dt%lw_flexo
2275 : 3 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
2276 : : end if
2277 : :
2278 : : ! lw_qdrpl
2279 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'lw_qdrpl',dt%lw_qdrpl,2,(/0,1/),iout)
2280 [ + + ]: 7013 : if(dt%lw_qdrpl/=0)then
2281 : 7 : cond_string(1)='lw_qdrpl' ; cond_values(1)=dt%lw_qdrpl
2282 : 7 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
2283 : : end if
2284 : :
2285 : : ! lw_natopt
2286 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'lw_natopt',dt%lw_natopt,2,(/0,1/),iout)
2287 [ + + ]: 7013 : if(dt%lw_natopt/=0)then
2288 : 1 : cond_string(1)='lw_natopt' ; cond_values(1)=dt%lw_natopt
2289 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
2290 : : end if
2291 : :
2292 : : ! magconon
2293 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'magconon',dt%magconon,3,(/0,1,2/),iout)
2294 : : !! impose nspden 4 for the moment and spinors
2295 : : ! if (dt%magconon == 1) then
2296 : : ! if (dt%nspinor /= 2 .or. dt%nspden /= 4) then
2297 : : ! write (msg, '(4a)') &
2298 : : !& ' magnetization direction constraint is only compatible with non-collinear calculations', ch10,&
2299 : : !& ' Action: set nspinor 2 and nspden 4 in the input file.'
2300 : : ! ABI_ERROR_NOSTOP(msg,ierr)
2301 : : ! end if
2302 : : ! end if
2303 : :
2304 : : ! magpen
2305 [ + + ]: 7013 : if(dt%magpen/=zero)then
2306 : 7 : cond_string(1)='magpen' ; cond_values(1)=dt%magpen
2307 : 7 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspden',dt%nspden,1,(/4/),iout)
2308 : : end if
2309 : :
2310 : : ! macro_uj
2311 [ + + ]: 7013 : if(dt%macro_uj/=0) then
2312 [ - + ]: 10 : if (dt%ionmov/=0) then
2313 : : write(msg, '(3a,i2,2a,i2,3a)' )&
2314 : 0 : 'Determination of U can not be combined with ionic movements.',ch10,&
2315 : 0 : 'Here ionmov= ',dt%ionmov,ch10,&
2316 : 0 : 'and macro_uj=',dt%macro_uj,'.',ch10,&
2317 : 0 : 'Action: change ionmov in input file.'
2318 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2319 [ - + ]: 10 : else if (dt%nstep<3) then
2320 : : write(msg, '(3a,i1,2a,i2,3a)' )&
2321 : 0 : 'Determination of U needs at least 3 scf steps:',ch10,&
2322 : 0 : ' nstep = ',dt%nstep,ch10,&
2323 : 0 : ' and macro_uj=',dt%macro_uj,'.',ch10,&
2324 : 0 : 'Action: increase nstep in input file.'
2325 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2326 [ + + + + : 130 : else if ((dt%pawujv==0.0d0).or.(sum(abs(dt%atvshift(1:dt%natvshift,1:dt%nsppol,dt%pawujat)))<1.0d-9)) then
+ - - + ]
2327 : : write(msg,'(5a)')&
2328 : 0 : 'pawujv and/or atvshift found to be 0.0d0.',ch10,&
2329 : 0 : 'When engaging the linear response procedure, the perturbation strength',ch10,&
2330 : 0 : 'must be non-zero. Action: change pawujv and/or atvshift to a non-zero value.'
2331 : 0 : ABI_ERROR(msg)
2332 : : end if
2333 : : end if
2334 : :
2335 : : ! mep_solver
2336 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'mep_solver',dt%mep_solver,&
2337 [ + + ]: 42078 : & 5,(/MEP_SOLVER_STEEPEST,MEP_SOLVER_QUICKMIN,MEP_SOLVER_LBFGS,MEP_SOLVER_GBFGS,MEP_SOLVER_RK4/),iout)
2338 : : ! String method
2339 [ + + ]: 7013 : if(dt%imgmov==2) then
2340 : 24 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
2341 : : ! Some restriction for the solver
2342 [ - + ]: 24 : if(dt%string_algo==STRING_ALGO_ORIGINAL)then
2343 : 0 : cond_string(2)='string_algo' ; cond_values(2)=dt%string_algo
2344 : : call chkint_eq(1,1,cond_string,cond_values,ierr,'mep_solver',dt%mep_solver,&
2345 [ # # ]: 0 : & 1,(/MEP_SOLVER_STEEPEST/),iout)
2346 : : end if
2347 [ - + - - ]: 24 : if(dt%string_algo==STRING_ALGO_SIMPLIFIED_EQUAL.or.&
2348 : : & dt%string_algo==STRING_ALGO_SIMPLIFIED_ENERGY)then
2349 : 24 : cond_string(2)='string_algo' ; cond_values(2)=dt%string_algo
2350 : : call chkint_eq(1,1,cond_string,cond_values,ierr,'mep_solver',dt%mep_solver,&
2351 [ + + ]: 72 : & 2,(/MEP_SOLVER_STEEPEST,MEP_SOLVER_RK4/),iout)
2352 : : end if
2353 : : end if
2354 : : ! NEB
2355 [ + + ]: 7013 : if(dt%imgmov==5)then
2356 : 4 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
2357 : : ! Some restriction for the solver
2358 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'mep_solver',dt%mep_solver,&
2359 [ + + ]: 20 : & 4,(/MEP_SOLVER_STEEPEST,MEP_SOLVER_QUICKMIN,MEP_SOLVER_LBFGS,MEP_SOLVER_GBFGS/),iout)
2360 : : ! Only steepest descent for variable-cell NEB
2361 [ + + - + ]: 4 : if (dt%neb_cell_algo/=NEB_CELL_ALGO_NONE.and.dt%mep_solver/=MEP_SOLVER_STEEPEST) then
2362 : : write(msg, '(5a)' )&
2363 : 0 : 'When using NEB with variable cell, you can only use',ch10,&
2364 : 0 : ' steepest-descent algorithm (i.e. mep_solver=steepest-descent)!',ch10,&
2365 : 0 : 'Action: change mep_solver to 0.'
2366 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2367 : : end if
2368 : : ! Static image energy is needed if spring constant is variable
2369 [ - + - - ]: 4 : if (abs(dt%neb_spring(1)-dt%neb_spring(2))>=tol8.and.dt%istatimg==0) then
2370 : : write(msg, '(7a)' )&
2371 : 0 : 'When using variable NEB spring constants (which is the default for CI-NEB),',ch10,&
2372 : 0 : 'all the energies of the cell images are needed (including static images!).',ch10,&
2373 : 0 : 'You cannot use istatimg=0!',ch10,&
2374 : 0 : 'Action: put istatimg=1 in input file.'
2375 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2376 : : end if
2377 : : ! Static image energy is needed for CI-NEB or improved tangent
2378 [ + + + + : 4 : if ((dt%neb_algo==NEB_ALGO_IMPROVED_TAN.or.dt%neb_algo==NEB_ALGO_CINEB).and.dt%istatimg==0) then
- + ]
2379 : : write(msg, '(7a)' )&
2380 : 0 : 'When using Improved-tangent-NEB or CI-NEB,',ch10,&
2381 : 0 : 'all the energies of the cell images are needed (including static images!).',ch10,&
2382 : 0 : 'You cannot use istatimg=0!',ch10,&
2383 : 0 : 'Action: put istatimg=1 in input file.'
2384 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2385 : : end if
2386 : : end if
2387 : :
2388 : : ! mffmem
2389 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'mffmem',dt%mffmem,2,(/0,1/),iout)
2390 : :
2391 : : ! mixalch_orig
2392 : : ! For each type of atom, the sum of the psp components must be one.
2393 [ + + ]: 14286 : do iimage=1,dt%nimage
2394 [ + + ]: 14286 : if(dt%ntypalch>0)then
2395 [ + + ]: 52 : do itypat=1,dt%ntypalch
2396 [ + + ]: 94 : sumalch=sum(dt%mixalch_orig(:,itypat,iimage))
2397 [ - + ]: 52 : if(abs(sumalch-one)>tol10)then
2398 [ # # ]: 0 : if(dt%npspalch<=6)then
2399 : 0 : write(msg, '(2a,6es12.4)' )ch10,' chkinp: mixalch(:,itypat,iimage)=',dt%mixalch_orig(:,itypat,iimage)
2400 : : end if
2401 : 0 : call wrtout(iout,msg)
2402 : 0 : call wrtout(std_out, msg)
2403 : : write(msg, '(a,i4,2a,i4,2a,f8.2,4a)' )&
2404 : 0 : 'For the alchemical atom number',itypat,ch10,&
2405 : 0 : 'image number',iimage,ch10,&
2406 : 0 : 'the sum of the pseudopotential coefficients is',sumalch,ch10,&
2407 : 0 : 'while it should be one.',ch10,&
2408 : 0 : 'Action: check the content of the input variable mixalch.'
2409 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2410 : : end if
2411 : : end do
2412 : : end if
2413 : : end do
2414 : :
2415 : : ! mixesimgf
2416 : : ! The sum of the mixing image factors must be one
2417 [ + + ]: 7013 : if(dt%imgmov==6)then
2418 [ + + ]: 18 : summix=sum(dt%mixesimgf(1:dt%nimage))
2419 [ - + ]: 6 : if(abs(summix-one)>tol10)then
2420 : 0 : write(msg, '(2a,20es12.4)' )ch10,' chkinp: mixesimgf(1:dt%nimage)=',dt%mixesimgf(1:dt%nimage)
2421 : 0 : call wrtout(iout,msg)
2422 : 0 : call wrtout(std_out, msg)
2423 : : write(msg, '(a,es12.4,4a)' )&
2424 : 0 : 'The sum of the mixing image factors is',summix,ch10,&
2425 : 0 : 'while it should be one.',ch10,&
2426 : 0 : 'Action: check the content of the input variable mixesimgf.'
2427 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2428 : : end if
2429 : : end if
2430 : :
2431 : : ! mpatpol
2432 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'mpatpol(1)',dt%mpatpol(1),1,iout)
2433 : 7013 : cond_string(1)='natom' ; cond_values(1)=natom
2434 : 7013 : call chkint_le(1,1,cond_string,cond_values,ierr,'mpatpol(2)',dt%mpatpol(2),natom,iout)
2435 : :
2436 : : ! natom
2437 [ + + ]: 7013 : if(dt%prtgeo>0)then
2438 : 53 : cond_string(1)='prtgeo' ; cond_values(1)=dt%prtgeo
2439 : 53 : call chkint_le(1,1,cond_string,cond_values,ierr,'natom',natom,9999,iout)
2440 : : end if
2441 : :
2442 : : ! nband
2443 : : ! Make sure all nband(nkpt) are > 0
2444 [ + + ]: 15780 : do isppol=1,nsppol
2445 [ + + ]: 133636 : do ikpt=1,nkpt
2446 [ - + ]: 126623 : if (dt%nband(ikpt+(isppol-1)*nkpt)<=0) then
2447 : 0 : cond_string(1)='ikpt' ; cond_values(1)=ikpt
2448 : 0 : cond_string(2)='isppol' ; cond_values(2)=isppol
2449 : 0 : call chkint_ge(0,2,cond_string,cond_values,ierr,'nband',dt%nband(ikpt+(isppol-1)*nkpt),1,iout)
2450 : : end if
2451 : : end do
2452 : : end do
2453 [ + + + + ]: 7013 : if(nproc/=1.and.nsppol==2.and.usewvl==0)then
2454 [ + + ]: 752 : do ikpt=1,nkpt
2455 [ - + ]: 752 : if (dt%nband(ikpt)/=dt%nband(ikpt+nkpt)) then
2456 : : write(msg, '(5a,i4,a,2i5,a)' )&
2457 : 0 : 'the number of bands in the spin up case must be equal to',ch10,&
2458 : 0 : 'the number of bands in the spin down case.',ch10,&
2459 : 0 : 'This is not the case for the k point number:',ikpt,&
2460 : 0 : 'The number of bands spin up and down are:',dt%nband(ikpt),dt%nband(ikpt+nkpt),&
2461 : 0 : 'Action: change nband, or use the sequential version of ABINIT.'
2462 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2463 : : end if
2464 : : end do
2465 : : end if
2466 : :
2467 : : ! nbdbuf
2468 : : ! At this stage, nbdbuf Must be greater or equal to 0, or take the special value -101.
2469 : : ! Note that other negative values are permitted in input, but immediately
2470 : : ! transformed to a fraction of the number of bands hence a positive number.
2471 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nbdbuf',dt%nbdbuf,-101,iout)
2472 [ + + ]: 7013 : if(dt%nbdbuf/=-101)then
2473 : 6998 : cond_string(1)='nbdbuf' ; cond_values(1)=dt%nbdbuf
2474 : 6998 : call chkint_ge(1,1,cond_string,cond_values,ierr,'nbdbuf',dt%nbdbuf,0,iout)
2475 : : endif
2476 : :
2477 : :
2478 : : ! nbandkss
2479 : : ! Must be greater or equal to -1
2480 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nbandkss',dt%nbandkss,-1,iout)
2481 : : ! When ionmov/=0
2482 [ + + - + ]: 7013 : if(dt%ionmov/=0 .and. dt%nbandkss/=0)then
2483 : : write(msg,'(11a)')&
2484 : 0 : 'Ions (or cell) are allowed to move (ionmov/=0),',ch10,&
2485 : 0 : 'and a _KSS file is requested (nbandkss/=0).',ch10,&
2486 : 0 : 'A _KSS file will be created at each geometry-optimisation step.',ch10,&
2487 : 0 : 'Note that this is time consuming !',ch10,&
2488 : 0 : 'Action: use datasets (one for geometry optimisation,',ch10,&
2489 : 0 : ' one for states output).'
2490 : 0 : ABI_WARNING(msg)
2491 : : end if
2492 : :
2493 : : ! nbdblock
2494 : : ! Must be greater or equal to 1
2495 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nbdblock',dt%nbdblock,1,iout)
2496 : : ! When wfoptalg==0, nbdblock must be 1
2497 [ + + ]: 7013 : if(mod(dt%wfoptalg,10)==0)then
2498 : 6296 : cond_string(1)='wfoptalg' ; cond_values(1)=dt%wfoptalg
2499 : 6296 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nbdblock',dt%nbdblock,1,(/1/),iout)
2500 : : end if
2501 : : ! When wfoptalg==2, nbdblock must be 1
2502 [ - + ]: 7013 : if(dt%wfoptalg==2)then
2503 : 0 : cond_string(1)='wfoptalg' ; cond_values(1)=dt%wfoptalg
2504 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nbdblock',dt%nbdblock,1,(/1/),iout)
2505 : : end if
2506 : : ! When wfoptalg==3, nbdblock must be 1, and iscf must be -2
2507 [ + + ]: 7013 : if(dt%wfoptalg==3)then
2508 : 2 : cond_string(1)='wfoptalg' ; cond_values(1)=dt%wfoptalg
2509 : 2 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nbdblock',dt%nbdblock,1,(/1/),iout)
2510 : 2 : call chkint_eq(1,1,cond_string,cond_values,ierr,'iscf',dt%iscf,1,(/-2/),iout)
2511 : : end if
2512 : : ! When wfoptalg==4, nbdblock must be a divisor of nband
2513 [ + + + + ]: 7013 : if(mod(dt%wfoptalg,10)==4.and.dt%optdriver==RUNL_GSTATE)then
2514 [ + + ]: 1000 : do isppol=1,nsppol
2515 [ + + ]: 3584 : do ikpt=1,nkpt
2516 [ - + ]: 3098 : if(mod(dt%nband(ikpt+(isppol-1)*nkpt),dt%nbdblock)/=0) then
2517 : : write(msg, '(5a)' )&
2518 : 0 : 'For the moment, when wfoptalg=4,',ch10,&
2519 : 0 : 'nband must be a multiple of nbdblock.',ch10,&
2520 : 0 : 'Action: check the value of the input variable nbdblock.'
2521 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2522 : : end if
2523 : : end do
2524 : : end do
2525 : : end if
2526 : :
2527 : : ! nberry
2528 : : ! must be between 0 and 20
2529 [ + + ]: 7013 : if(dt%berryopt/=0)then
2530 : 83 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nberry',dt%nberry,0,iout)
2531 : 83 : call chkint_le(0,0,cond_string,cond_values,ierr,'nberry',dt%nberry,20,iout)
2532 : : if(xmpi_paral==1)then
2533 : : ! MPI Parallel case
2534 : : if (dt%nberry/=0.and.dt%berryopt>0.and.&
2535 : : dt%berryopt/= 4.and.dt%berryopt/= 5.and.dt%berryopt/= 6.and.dt%berryopt/= 7.and.&
2536 [ + - + + ]: 83 : dt%berryopt/=14.and.dt%berryopt/=15.and.dt%berryopt/=16.and.dt%berryopt/=17) then
2537 : : write(msg,'(a,a,a,a,a,i4,a,a,a)')&
2538 : 0 : 'Berry phase calculation of polarisation with positive berryopt is not',ch10,&
2539 : 0 : 'allowed in the parallel version of ABINIT.',ch10,&
2540 : 0 : 'So, the value of nberry=',dt%nberry,' is not allowed,',ch10,&
2541 : 0 : 'Action: change berryopt to negative values or change nberry, or use the sequential version.'
2542 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2543 : : end if
2544 : : end if
2545 : : end if
2546 : :
2547 [ + + - + ]: 7013 : if (dt%optcell /=0 .and. dt%berryopt == 4) then
2548 : 0 : write(msg,'(a,a,a,a,a,a,a,a,a,a,a,a,a)') ch10,&
2549 : 0 : ' chkinp : WARNING -',ch10,&
2550 : 0 : ' Constant unreduced E calculation with relaxation of cell parameters is allowed.',ch10,&
2551 : 0 : ' But we strongly recommend users to use reduced ebar calculation (berryopt=14)',ch10,&
2552 : 0 : ' with the relaxation of cell parameters, for internal consistency purpose.',ch10, &
2553 : 0 : ' For more information, please refer to "M. Stengel, N.A. Spaldin and D.Vanderbilt,', ch10, &
2554 : 0 : ' Nat. Phys., 5, 304,(2009)" and its supplementary notes.', ch10 ! [[cite:Stengel2009]]
2555 : 0 : call wrtout(ab_out,msg)
2556 : 0 : call wrtout(std_out,msg)
2557 : : end if
2558 : :
2559 [ + + - + ]: 7013 : if (dt%optcell /=0 .and. (dt%berryopt == 6 )) then
2560 : 0 : write(msg,'(12a)') ch10,&
2561 : 0 : ' chkinp : WARNING -',ch10,&
2562 : 0 : ' Constant unreduced D calculation with relaxation of cell parameters is allowed.',ch10,&
2563 : 0 : ' But we strongly recommend users to use reduced d calculation (berryopt=16)',ch10,&
2564 : 0 : ' with the relaxation of cell parameters, for internal consistency purpose.',ch10, &
2565 : 0 : ' For more information, please refer to "M. Stengel, N.A. Spaldin and D.Vanderbilt,', ch10, &
2566 : 0 : ' Nat. Phys., 5, 304,(2009)" and its supplementary notes.' ! [[cite:Stengel2009]]
2567 : 0 : call wrtout(ab_out,msg)
2568 : 0 : call wrtout(std_out,msg)
2569 : : end if
2570 : :
2571 : : ! ndynimage
2572 : : ! Must be greater or equal to 1
2573 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'ndynimage',dt%ndynimage,1,iout)
2574 : :
2575 : : ! neb_algo
2576 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'neb_algo',dt%neb_algo,&
2577 [ + + ]: 28052 : & 3,(/NEB_ALGO_STANDARD,NEB_ALGO_IMPROVED_TAN,NEB_ALGO_CINEB/),iout)
2578 : :
2579 : : ! neb_cell_algo
2580 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'neb_cell_algo',dt%neb_cell_algo,&
2581 [ + + ]: 28052 : & 3,(/NEB_CELL_ALGO_NONE,NEB_CELL_ALGO_GSSNEB,NEB_CELL_ALGO_VCNEB/),iout)
2582 : : !Forbid fixed atoms for variable-cell NEB
2583 [ + + ]: 7013 : if (dt%neb_cell_algo/=NEB_CELL_ALGO_NONE) then
2584 [ + + + + : 9 : if (any(dt%iatfix(:,:)==1)) then
+ - - + ]
2585 : : write(msg,'(3a)') &
2586 : 0 : & 'Having fixed atoms is forbidden when performing variable-cell',ch10,&
2587 : 0 : & 'mimimum energy path searching (NEB) (imgmov=5)!'
2588 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2589 : : end if
2590 : : end if
2591 : :
2592 : : ! nfft and nfftdg
2593 : : ! Must have nfft<=nfftdg
2594 [ + + ]: 7013 : if (usepaw==1) then
2595 : 1217 : nfft =dt%ngfft(1) *dt%ngfft(2) *dt%ngfft(3)
2596 : 1217 : nfftdg=dt%ngfftdg(1)*dt%ngfftdg(2)*dt%ngfftdg(3)
2597 : 1217 : cond_string(1)='nfft' ; cond_values(1)=nfft
2598 : 1217 : call chkint(1,1,cond_string,cond_values,ierr,'nfftdg',nfftdg,1,(/0/),1,nfft,iout) ! Must be 0 or nfft
2599 : : end if
2600 : :
2601 : : ! diismemory
2602 : : ! Must be greater or equal to 1
2603 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'diismemory',dt%diismemory,1,iout)
2604 : :
2605 : : ! nimage
2606 : : ! Must be greater or equal to 1
2607 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nimage',dt%nimage,1,iout)
2608 [ - + ]: 7013 : if (usewvl==1) then
2609 : 0 : cond_string(1)='usewvl' ; cond_values(1)=usewvl
2610 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nimage',dt%nimage,1,(/1/),iout)
2611 : : end if
2612 [ + + ]: 7013 : if (optdriver/=RUNL_GSTATE) then
2613 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
2614 : 1334 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nimage',dt%nimage,1,(/1/),iout)
2615 : : end if
2616 [ + + ]: 7013 : if (dt%tfkinfunc==2) then
2617 : 6 : cond_string(1)='tfkinfunc' ; cond_values(1)=dt%tfkinfunc
2618 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nimage',dt%nimage,1,(/1/),iout)
2619 : : end if
2620 [ + + ]: 7013 : if (dt%prtxml==1) then
2621 : 1 : cond_string(1)='prtxml' ; cond_values(1)=dt%prtxml
2622 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nimage',dt%nimage,1,(/1/),iout)
2623 : : end if
2624 [ + + ]: 7013 : if (dt%imgmov==9.or.dt%imgmov==13) then
2625 [ + + - + ]: 7 : if (dt%pitransform==1.and.(mod(dt%nimage,2)/=0)) then
2626 : 0 : write(msg,'(6a)')ch10,&
2627 : 0 : 'Path-Integral Molecular Dynamics (imgmov=9,13)',ch10,&
2628 : 0 : 'in normal mode transformation (pitransform=1).',ch10,&
2629 : 0 : 'requires nimage to be even!'
2630 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2631 : : end if
2632 : : end if
2633 [ - + - - ]: 7013 : if (dt%imgmov==10.and.dt%pitransform>0) then
2634 : 0 : write(msg,'(4a)')ch10,&
2635 : 0 : 'Path-Integral Molecular Dynamics (imgmov=10) with QTB',ch10,&
2636 : 0 : 'requires primitive coordinates (pitransform=0).'
2637 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2638 : : end if
2639 : :
2640 : : ! nkpt
2641 : : ! Must be greater or equal to 1
2642 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nkpt',nkpt,1,iout)
2643 : : ! If prtdos>=2, nkpt must be greater or equal to 2
2644 [ + + ]: 7013 : if(dt%prtdos>=2)then
2645 : 48 : cond_string(1)='prtdos' ; cond_values(1)=dt%prtdos
2646 : 48 : call chkint_ge(1,1,cond_string,cond_values,ierr,'nkpt',nkpt,2,iout)
2647 : : end if
2648 : : ! Must be smaller than 50 if iscf=-2 (band structure)
2649 : : ! while prteig=0 and prtvol<2, except if kptopt>0
2650 [ + + + + : 7013 : if(dt%iscf==-2 .and. dt%prteig==0 .and. dt%prtvol<2 .and. dt%kptopt<=0)then
+ - - + ]
2651 : 0 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
2652 : 0 : cond_string(2)='prteig' ; cond_values(2)=dt%prteig
2653 : 0 : cond_string(3)='prtvol' ; cond_values(3)=dt%prtvol
2654 : 0 : call chkint_le(1,3,cond_string,cond_values,ierr,'nkpt',nkpt,50,iout)
2655 : : end if
2656 : :
2657 : : ! nline
2658 : : ! Must be equal to mdeg_filter for filtering algorithms
2659 [ + + ]: 7013 : if (mod(dt%wfoptalg,10) == 1) then
2660 [ - + ]: 216 : if (dt%nline/=dt%mdeg_filter) then
2661 : : write(msg,'(5a)') &
2662 : 0 : "If you use a subspace filtering algorithm to optimize wavefunctions,",ch10,&
2663 : 0 : "the degree of the polynomial filter (i.e. mdeg_filter) must be equal to",ch10,&
2664 : 0 : "the value of nline parameter (which is obsolete for filtering algorithms)!"
2665 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2666 : : end if
2667 : : end if
2668 : :
2669 : : ! nloalg(1)= nloc_alg
2670 [ + + ]: 7013 : if(dt%useylm==0) then
2671 : : ! Must be 2, 3, 4
2672 : 5659 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nloc_alg',dt%nloalg(1),3,(/2,3,4/),iout)
2673 : : else
2674 : : ! Must be between 2 and 10
2675 : 1354 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nloc_alg',dt%nloalg(1),9,(/2,3,4,5,6,7,8,9,10/),iout)
2676 : : end if
2677 : :
2678 : : ! nloc_mem= nloalg(2)*(nloalg(3)+1)
2679 : : ! nloalg(2) must be -1 or 1 ; nloalg(3) is 0 or 1.
2680 : 7013 : nloc_mem=dt%nloalg(2)*(dt%nloalg(3)+1)
2681 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nloc_mem',nloc_mem,4,(/-2,-1,1,2/),iout)
2682 : :
2683 : : ! npband
2684 : : ! Must be greater or equal to 1
2685 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'npband',dt%npband,1,iout)
2686 : :
2687 : : ! npfft
2688 : : ! Must be greater or equal to 1
2689 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'npfft',dt%npfft,1,iout)
2690 : :
2691 : : ! If usepaw==1 and pawmixdg==0, npfft must be equal to 1
2692 [ + + + + ]: 7013 : if(usepaw==1 .and. dt%pawmixdg==0)then
2693 : 1024 : cond_string(1)='usepaw ' ; cond_values(1)=usepaw
2694 : 1024 : cond_string(2)='pawmixdg' ; cond_values(2)=dt%pawmixdg
2695 : 1024 : call chkint_eq(1,2,cond_string,cond_values,ierr,'npfft',dt%npfft,1,(/1/),iout)
2696 : : end if
2697 : : #ifdef HAVE_OPENMP
2698 : : if (dt%wfoptalg==114 .or. dt%wfoptalg==1 .or. dt%wfoptalg==111 .or. dt%wfoptalg==112) then
2699 : : if ( nthreads > 1 ) then
2700 : : if ( dt%npfft > 1 ) then
2701 : : write(msg,'(4a,i4,a,i4,a)') "Using LOBPCG algorithm (wfoptalg=114), the FFT parallelization is not ",&
2702 : : "compatible with multiple threads.",ch10,"Please set npfft to 1 (currently npfft=",dt%npfft,&
2703 : : ") or export OMP_NUM_THREADS=1 (currently: the number of threads is ",nthreads,")"
2704 : : ABI_ERROR_NOSTOP(msg, ierr)
2705 : : end if
2706 : : if ( dt%npspinor > 1 ) then
2707 : : write(msg,'(4a,i1,a,i4,a)') "Using LOBPCG algorithm (wfoptalg=114), the parallelization on spinorial components is not",&
2708 : : " compatible with multiple threads.",ch10,"Please set npspinor to 1 (currently npspinor=",dt%npspinor,&
2709 : : ") or export OMP_NUM_THREADS=1 (currently: the number of threads is ",nthreads,")"
2710 : : ABI_ERROR_NOSTOP(msg, ierr)
2711 : : end if
2712 : : if ( dt%bandpp>1.and.fftalga==FFT_SG ) then
2713 : : write(msg,'(4a,i1,a,i4,a)') "To use bandpp > 1 and nthreads > 1 is not possible with S. Goedecker FFT (fftalg=1XX).",ch10,&
2714 : : "Change nthreads, bandpp, or fftalg (for example fftalg=401)."
2715 : : ABI_ERROR_NOSTOP(msg, ierr)
2716 : : end if
2717 : : end if
2718 : : end if
2719 : : #endif
2720 : : !Not yet implemented
2721 [ + + - + ]: 7013 : if ((dt%wfoptalg==111 .or. dt%wfoptalg==112) .and. dt%npfft > 1) then
2722 : 0 : write(msg,'(5a,i3,5a)') "The FFT parallelization (npfft>1) is not compatible ",&
2723 : 0 : & "with Chebyshev filtering algorithm (wfoptalg=111)!",ch10,&
2724 : 0 : & "Please use multithreading instead (export OMP_NUM_THREADS=...)",&
2725 : 0 : & " and set npfft to 1 (currently npfft=",dt%npfft,&
2726 : : #ifdef HAVE_OPENMP
2727 : : & ")."
2728 : : #else
2729 : 0 : & ").",ch10,"But for that, you need to recompile ABINIT for multithreading,",ch10,&
2730 : 0 : & "setting --enable-openmp at configure stage."
2731 : : #endif
2732 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2733 : : end if
2734 : :
2735 : : ! npimage
2736 : : ! Must be greater or equal to 1
2737 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'npimage',dt%npimage,1,iout)
2738 : : ! At present, parallelism over images is not coded ...
2739 : : ! call chkint_eq(0,0,cond_string,cond_values,ierr,'npimage',dt%npimage,1,(/1/),iout)
2740 : :
2741 : : ! np_spkpt
2742 : : ! Must be greater or equal to 1
2743 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'np_spkpt',dt%np_spkpt,1,iout)
2744 : :
2745 : : ! nppert
2746 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nppert',dt%nppert,1,iout)
2747 : :
2748 : : ! nproc
2749 [ + + + + : 7013 : if (response==1.and.nsppol==2.and.nproc>1.and.modulo(nproc,2)>0) then
+ + - + ]
2750 : : write(msg,'(3a)' ) &
2751 : 0 : 'For DFPT parallel calculations on spin-polarized systems (nsppol=2),',ch10,&
2752 : 0 : 'the number of processors must be even!'
2753 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2754 : : end if
2755 : :
2756 : : ! nproj
2757 : : ! If there is more than one projector for some angular momentum channel of some pseudopotential
2758 : : ! do ilang=0,3
2759 : : ! nprojmax(ilang)=pspheads(1)%nproj(ilang)
2760 : : ! if(npsp>=2)then
2761 : : ! do ii=2,npsp
2762 : : ! nprojmax(ilang)=max(pspheads(ii)%nproj(ilang),nprojmax(ilang))
2763 : : ! end do
2764 : : ! end if
2765 : : ! end do
2766 : :
2767 : : ! npspinor
2768 : : ! Must be equal to 1 or 2
2769 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'npspinor',dt%npspinor,2,(/1,2/),iout)
2770 : : ! If nspinor==1, npspinor must be equal to 1
2771 [ + + ]: 7013 : if(dt%nspinor==1 )then
2772 : 6654 : cond_string(1)='nspinor' ; cond_values(1)=dt%nspinor
2773 : 6654 : call chkint_eq(0,1,cond_string,cond_values,ierr,'npspinor',dt%npspinor,1,(/1/),iout)
2774 : : end if
2775 : : ! When NC+SOC with useylm=1 (nonlop_ylm pathway), spinor parallelism (npspinor>1) is incompatible
2776 [ + + + + : 7013 : if (dt%nspinor==2 .and. dt%usepaw==0 .and. dt%useylm==1 .and. dt%npspinor>1) then
+ + - + ]
2777 : 0 : write(msg,'(3a)') 'NC+SOC with useylm=1 (nonlop_ylm pathway) does not support spinor parallelism.',ch10,&
2778 : 0 : & 'Action: set npspinor=1 (or use useylm=0, or use PAW pseudopotentials).'
2779 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2780 : : end if
2781 : :
2782 : : ! npvel (must be positive)
2783 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'npvel',dt%npvel,0,iout)
2784 : :
2785 : : ! npwkss
2786 : : ! Must be greater or equal to -1
2787 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'npwkss',dt%npwkss,-1,iout)
2788 : :
2789 : : ! nqpt
2790 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nqpt',dt%nqpt,2,(/0,1/),iout)
2791 : :
2792 : : ! nscforder
2793 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nscforder',dt%nscforder,10,(/8,14,16,20,24,30,40,50,60,100/),iout)
2794 : :
2795 : : ! nshiftk
2796 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nshiftk',dt%nshiftk,8,(/1,2,3,4,5,6,7,8/),iout)
2797 : : ! If chksymbreak=1, nshiftk must be equal to 1, 2, 4.
2798 [ + + ]: 7013 : if(dt%chksymbreak==1 )then
2799 : 6772 : cond_string(1)='chksymbreak' ; cond_values(1)=dt%chksymbreak
2800 : 6772 : call chkint_eq(0,1,cond_string,cond_values,ierr,'nshiftk',dt%nshiftk,3,(/1,2,4/),iout)
2801 : : end if
2802 : :
2803 : : ! nspden
2804 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nspden',nspden,3,(/1,2,4/),iout)
2805 : :
2806 [ + + ]: 7013 : if(nsppol==2)then ! When nsppol=2, nspden must be 2
2807 : 1754 : cond_string(1)='nsppol' ; cond_values(1)=nsppol
2808 : 1754 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspden',nspden,1,(/2/),iout)
2809 : : end if
2810 [ + + + + : 7013 : if(nspden==2 .and. nsppol==1 .and. response==1)then
- + ]
2811 : : write(msg,'(13a)')&
2812 : 0 : 'nspden==2 together with nsppol==1 is not allowed',ch10,&
2813 : 0 : 'for response function calculations.',ch10,&
2814 : 0 : 'For antiferromagnetic materials, use nspden==2 and nsppol=2.',ch10,&
2815 : 0 : 'In this case, Shubnikov symmetries will be used to decrease',ch10,&
2816 : 0 : 'the number of perturbations. In a future version, it will also be',ch10,&
2817 : 0 : 'used to decrease the number of spin components (to be coded).',ch10,&
2818 : 0 : 'Action: change nsppol to 1, or check nspden.'
2819 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2820 : : end if
2821 [ + + + + ]: 7013 : if(nspden==4.and.response==1)then
2822 : : write(msg,'(3a)')&
2823 : 24 : 'nspden==4 allowed in response formalism.',ch10,&
2824 : 48 : 'BUT Non collinear magnetism under development in perturbative treatment.'
2825 : 24 : ABI_WARNING(msg)
2826 : : end if
2827 : : ! TR symmetry not allowed for NC magnetism, in the present version
2828 : : ! (to be investigated further)
2829 [ + + - + ]: 7013 : if (nspden==4.and.(dt%kptopt==1.or.dt%kptopt==2)) then
2830 : 0 : write(msg, '(8a)' ) ch10,&
2831 : 0 : 'When non-collinear magnetism is activated (nspden=4),',ch10,&
2832 : 0 : 'time-reversal symmetry cannot be used in the present',ch10,&
2833 : 0 : 'state of the code (to be checked and validated).',ch10,&
2834 : 0 : 'Action: choose kptopt different from 1 or 2.'
2835 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2836 : : end if
2837 : : ! When densfor_pred<0 or 3, nspden must be 1 or 2
2838 [ + + ]: 7013 : if(dt%densfor_pred<0.or.dt%densfor_pred==3)then
2839 : 2 : cond_string(1)='densfor_pred' ; cond_values(1)=dt%densfor_pred
2840 : 2 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspden',nspden,2,(/1,2/),iout)
2841 : : end if
2842 : : ! When ionmov=4 and iscf>10, nspden must be 1 or 2
2843 [ + + - + ]: 7013 : if(dt%ionmov==4.and.dt%iscf>10)then
2844 : 0 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
2845 : 0 : cond_string(2)='iscf' ; cond_values(2)=dt%iscf
2846 : 0 : call chkint_eq(1,2,cond_string,cond_values,ierr,'nspden',nspden,2,(/1,2/),iout)
2847 : : end if
2848 : : ! When iprcel>49, nspden must be 1 or 2
2849 [ + + ]: 7013 : if(mod(dt%iprcel,100)>49)then
2850 : 5 : cond_string(1)='iprcel' ; cond_values(1)=dt%iprcel
2851 : 5 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspden',nspden,2,(/1,2/),iout)
2852 : : end if
2853 [ + + - + ]: 7013 : if(xc_is_mgga.and.nspden==4)then
2854 : : write(msg, '(3a)' )&
2855 : 0 : 'The meta-GGA XC kernel is not yet implemented for non-colinear magnetism case',ch10, &
2856 : 0 : 'Please use "nspden=1 or 2".'
2857 : 0 : ABI_ERROR(msg)
2858 : : end if
2859 : : ! When abs(usepawu) is not 0, 1, 4, 10 or 14, nspden must be 1 or 2
2860 : : if (abs(dt%usepawu)/=0 .and. abs(dt%usepawu)/=1 .and. abs(dt%usepawu)/=4 .and. &
2861 [ + + + + : 7013 : abs(dt%usepawu)/=10 .and. abs(dt%usepawu)/=14 )then
+ + ]
2862 : 6 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
2863 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspden',nspden,2,(/1,2/),iout)
2864 : : end if
2865 : :
2866 : : ! nspinor
2867 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nspinor',nspinor,2,(/1,2/),iout)
2868 [ + + ]: 7013 : if(nspden==2)then ! When nspden=2, nspinor must be 1
2869 : 1791 : cond_string(1)='nspden' ; cond_values(1)=nspden
2870 : 1791 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',nspinor,1,(/1/),iout)
2871 : : end if
2872 : :
2873 [ + + ]: 7013 : if(nspden==4)then ! When nspden=4, nspinor must be 2
2874 : 184 : cond_string(1)='nspden' ; cond_values(1)=nspden
2875 : 184 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',nspinor,1,(/2/),iout)
2876 : : end if
2877 : : ! When iscf=-1, nspinor must be 1
2878 [ + + ]: 7013 : if(dt%iscf==-1)then
2879 : 22 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
2880 : : ! Make sure that nsppol is 1
2881 : 22 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',nspinor,1,(/1/),iout)
2882 : : end if
2883 : : ! spin-orbit is not implemented for the strain perturbation
2884 [ + + ]: 7013 : if(dt%rfstrs/=0)then
2885 : 37 : cond_string(1)='rfstrs' ; cond_values(1)=dt%rfstrs
2886 : 37 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',nspinor,1,(/1/),iout)
2887 : : end if
2888 : : ! When usepawu=2 or -2, nspinor must be 1
2889 [ + + ]: 7013 : if(abs(dt%usepawu)==2)then
2890 : 6 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
2891 : : ! Make sure that nspinor is 1
2892 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',nspinor,1,(/1/),iout)
2893 : : end if
2894 : :
2895 : : ! nsppol
2896 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nsppol',nsppol,2,(/1,2/),iout)
2897 : :
2898 : : ! nstep
2899 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nstep',dt%nstep,0,iout)
2900 [ + + ]: 7013 : if(dt%nstep==0)then
2901 : : ! nstep==0 computation of energy not yet implemented with Fock term, see m_energy.F90
2902 : 38 : cond_string(1)='usefock' ; cond_values(1)=dt%usefock
2903 [ + - ]: 38 : if(dt%usefock/=1) then
2904 : 38 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usefock',dt%usefock,1,(/0/),iout)
2905 : : else
2906 : : write(msg,'(a)')&
2907 : 0 : 'For usefock=1 and nstep=0, the Fock energy is not available and will not be computed.'
2908 : 0 : ABI_WARNING(msg)
2909 : : endif
2910 : : endif
2911 : :
2912 : : ! nsym
2913 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nsym',dt%nsym,1,iout)
2914 : : ! check if nsym=1 in phonon calculation in finite electric field
2915 [ + + + + ]: 7013 : if (response==1.and.&
2916 : : (dt%berryopt== 4.or.dt%berryopt== 6.or.dt%berryopt== 7.or.&
2917 : : dt%berryopt==14.or.dt%berryopt==16.or.dt%berryopt==17)) then
2918 : 1 : cond_string(1)='response' ; cond_values(1)=response
2919 : 1 : cond_string(2)='berryopt' ; cond_values(2)=dt%berryopt
2920 : 1 : call chkint_eq(1,2,cond_string,cond_values,ierr,'nsym',dt%nsym,1,(/1/),iout)
2921 : : end if
2922 : :
2923 : : ! ntime
2924 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'ntime',dt%ntime,0,iout)
2925 : :
2926 : : ! ntimimage
2927 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'ntimimage',dt%ntimimage,1,iout)
2928 : :
2929 : : ! ntypalch
2930 [ + + ]: 7013 : if (usepaw==1) then
2931 : 1217 : cond_string(1)='usepaw' ; cond_values(1)=dt%usepaw
2932 : 1217 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ntypalch',dt%ntypalch,1,(/0/),iout)
2933 : : end if
2934 : :
2935 : : ! nucdipmom
2936 : :
2937 [ + + + + : 225897 : if (any(abs(dt%nucdipmom)>tol8)) then
+ + + + ]
2938 : :
2939 : : ! !nucdipmom requires PAW
2940 : : !if(usepaw/=1)then
2941 : : ! write(msg, '(3a)' )&
2942 : : ! 'Nuclear dipole moments (variable nucdipmom or atndlist) input as nonzero but PAW not activated => stop',ch10,&
2943 : : ! 'Action: re-run with PAW '
2944 : : ! ABI_ERROR_NOSTOP(msg, ierr)
2945 : : !end if
2946 : :
2947 : : ! paral_atom not allowed at present
2948 : 48 : call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,1,(/0/),iout)
2949 : :
2950 : : ! nucdipmom with PAW requires complex rhoij
2951 [ + + - + ]: 48 : if((usepaw.EQ.1).AND.(dt%pawcpxocc.NE.2))then
2952 : : write(msg, '(3a)' )&
2953 : 0 : 'Nuclear dipole moments (variable nucdipmom or atndlist) require complex rhoij => stop',ch10,&
2954 : 0 : 'Action: re-run with pawcpxocc = 2 '
2955 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2956 : : end if
2957 : :
2958 : : ! nucdipmom requires no force or stress calculation
2959 [ + - - + ]: 48 : if(dt%optforces/=0 .OR. dt%optstress/=0)then
2960 : : write(msg, '(3a)' )&
2961 : 0 : 'Nuclear dipole moments (variable nucdipmom or atndlist) cannot be used with force or stress calculations => stop',ch10,&
2962 : 0 : 'Action: re-run with optforces = 0 and optstress = 0 '
2963 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2964 : : end if
2965 : :
2966 : : ! nucdipmom requires kptopt 0, 3, or 4 (no time reversal symmetry allowed)
2967 [ - + ]: 48 : if( (dt%kptopt .EQ. 1) .OR. (dt%kptopt .EQ. 2) ) then
2968 : : write(msg, '(a,i4,a,a,a)' )&
2969 : 0 : ' Nuclear dipole moments (variable nucdipmom or atndlist) break time reversal symmetry but kptopt = ',dt%kptopt,&
2970 : 0 : ' => stop ',ch10,&
2971 : 0 : 'Action: re-run with kptopt of 0, 3 or 4'
2972 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2973 : : end if
2974 : :
2975 : : !! nucdipmom is not currently compatible with spinat (this is necessary because both are used in symfind)
2976 : : !if( any(abs(dt%spinat) > tol8) ) then
2977 : : ! write(msg, '(3a)' )&
2978 : : ! ' Nuclear dipole moments (variable nucdipmom or atndlist) input as nonzero but spinat is also nonzero => stop',ch10,&
2979 : : ! 'Action: re-run with spinat zero '
2980 : : ! ABI_ERROR_NOSTOP(msg, ierr)
2981 : : !end if
2982 : :
2983 : : end if
2984 : :
2985 : : ! nzchempot
2986 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nzchempot',dt%nzchempot,0,iout)
2987 : : ! Cannot be used with response functions at present
2988 [ + + ]: 7013 : if (response==1) then
2989 : 755 : cond_string(1)='response' ; cond_values(1)=response
2990 : 755 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nzchempot',dt%nzchempot,1,(/0/),iout)
2991 : : end if
2992 [ + + ]: 7013 : if(dt%nzchempot>0)then
2993 [ + + ]: 21 : do itypat=1,dt%ntypat
2994 [ + + ]: 28 : do iz=2,dt%nzchempot
2995 : 14 : dz=dt%chempot(1,iz,itypat)-dt%chempot(1,iz-1,itypat)
2996 [ - + ]: 28 : if(dz<-tol12)then
2997 : : write(msg, '(a,2i6,a,a,d17.10,a,a, a,d17.10,a,a, a,a,a)' )&
2998 : 0 : ' For izchempot,itypat=',iz,itypat,ch10,&
2999 : 0 : ' chempot(1,izchempot-1,itypat) = ',dt%chempot(1,iz-1,itypat),' and', ch10,&
3000 : 0 : ' chempot(1,izchempot ,itypat) = ',dt%chempot(1,iz ,itypat),',',ch10,&
3001 : 0 : ' while they should be ordered in increasing values =>stop',ch10,&
3002 : 0 : 'Action: correct chempot(1,*,itypat) in input file.'
3003 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3004 : : end if
3005 : : end do
3006 : 14 : dz=dt%chempot(1,dt%nzchempot,itypat)-dt%chempot(1,1,itypat)
3007 [ - + ]: 21 : if(dz>one)then
3008 : : write(msg, '(a,2i6,a,a,d17.10,a,a, a,d17.10,a,a, a,a,a)' )&
3009 : 0 : ' For nzchempot,itypat=',dt%nzchempot,itypat,ch10,&
3010 : 0 : ' chempot(1,1,itypat) = ',dt%chempot(1,1,itypat),' and', ch10,&
3011 : 0 : ' chempot(1,nzchempot ,itypat) = ',dt%chempot(1,dt%nzchempot,itypat),'.',ch10,&
3012 : 0 : ' However, the latter should, at most, be one more than the former =>stop',ch10,&
3013 : 0 : 'Action: correct chempot(1,nzchempot,itypat) in input file.'
3014 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3015 : : end if
3016 : : end do
3017 : : end if
3018 : :
3019 : : ! occ
3020 : : ! Do following tests only for occopt==0 or 2, when occupation numbers are needed
3021 [ + + + + : 7013 : if ((dt%iscf>0.or.dt%iscf==-1.or.dt%iscf==-3) .and. (dt%occopt==0 .or. dt%occopt==2) ) then
+ + ]
3022 [ + + ]: 919 : do iimage=1,dt%nimage
3023 : : ! make sure occupation numbers (occ(n)) were defined:
3024 : 463 : sumocc=zero
3025 : 463 : bantot=0
3026 [ + + ]: 1163 : do isppol=1,nsppol
3027 [ + + ]: 2286 : do ikpt=1,nkpt
3028 [ + + ]: 11414 : do iband=1,dt%nband(ikpt+(isppol-1)*nkpt)
3029 : 9591 : bantot=bantot+1
3030 : 9591 : sumocc=sumocc+dt%occ_orig(bantot,iimage)
3031 [ - + ]: 10714 : if (dt%occ_orig(bantot,iimage)<-tol8) then
3032 : : write(msg, '(a,3i6,a,e20.10,a,a,a)' )&
3033 : 0 : 'iband,ikpt,iimage=',iband,ikpt,iimage,' has negative occ=',dt%occ_orig(bantot,iimage),' =>stop',ch10,&
3034 : 0 : 'Action: correct this occupation number in input file.'
3035 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3036 : : end if
3037 : : end do
3038 : : end do
3039 : : end do
3040 [ - + ]: 919 : if (sumocc<=1.0d-8) then
3041 : : write(msg, '(a,1p,e20.10,a,a,a)')&
3042 : 0 : 'Sum of occ=',sumocc, ' =>occ not defined => stop',ch10,&
3043 : 0 : 'Action: correct the array occ in input file.'
3044 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3045 : : end if
3046 : : enddo
3047 : : end if
3048 : :
3049 : : ! occopt
3050 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'occopt',dt%occopt,10,(/0,1,2,3,4,5,6,7,8,9/),iout)
3051 : : ! When prtdos==1 or 4, occopt must be between 3 and 8
3052 [ + + ]: 7013 : if(dt%prtdos==1.or.dt%prtdos==4)then
3053 : 9 : cond_string(1)='prtdos' ; cond_values(1)=dt%prtdos
3054 : : ! Make sure that occopt is 3,4,5,6,7, or 8
3055 : 9 : call chkint_eq(1,1,cond_string,cond_values,ierr,'occopt',dt%occopt,7,(/3,4,5,6,7,8,9/),iout)
3056 : : end if
3057 : : ! When nsppol==2 and spinmagntarget is the default value (-99.99d0), occopt cannot be 1.
3058 [ + + + + : 7013 : if(nsppol==2.and.dt%occopt==1.and.abs(dt%spinmagntarget+99.99d0)<tol8)then
+ + ]
3059 [ + - - + ]: 8 : if(natom/=1 .or. abs(dt%znucl(dt%typat(1))-one)>tol8)then
3060 : : write(msg,'(a,i3,2a,i3,4a,f7.2,7a)' )&
3061 : 0 : 'This is a calculation with spin-up and spin-down wavefunctions, ... nsppol=',nsppol,ch10,&
3062 : 0 : 'in which the occupation numbers are to be determined automatically. ... occopt=',dt%occopt,ch10,&
3063 : 0 : 'However, in this case, the target total spin magnetization',ch10,&
3064 : 0 : 'must be specified, while the default value is observed. ... spinmagntarget=',dt%spinmagntarget,ch10,&
3065 : 0 : 'Action: if you are doing an antiferromagnetic calculation, please use nsppol=1 with nspden=2;',ch10,&
3066 : 0 : 'on the other hand, if you are doing a ferromagnetic calculation, either specify your own spinmagntarget,',ch10,&
3067 : 0 : 'or let the code determine the total spin-polarization, by using a metallic value for occopt (e.g. 7 or 4 ...).'
3068 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3069 : : end if
3070 : : end if
3071 : :
3072 : : ! optcell
3073 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'optcell',dt%optcell,10,(/0,1,2,3,4,5,6,7,8,9/),iout)
3074 : : ! With dt%berryopt=4, one must have optcell==0
3075 : : ! if(dt%berryopt==4)then
3076 : : ! cond_string(1)='berryopt' ; cond_values(1)=dt%berryopt
3077 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'optcell',dt%optcell,1,(/0/),iout)
3078 : : ! end if
3079 : :
3080 : : ! optdcmagpawu
3081 [ + + + + ]: 7013 : if (dt%usepawu/=0.and.dt%nspden==4) then
3082 : 29 : call chkint_eq(0,0,cond_string,cond_values,ierr,'optdcmagpawu',dt%optdcmagpawu,3,(/1,2,3/),iout)
3083 : : end if
3084 : :
3085 : : ! Check the value of optdriver
3086 : : call chkint_eq(0, 0, cond_string, cond_values, ierr, 'optdriver', optdriver, 12,&
3087 : : [RUNL_GSTATE,RUNL_RESPFN,RUNL_SCREENING,RUNL_SIGMA,RUNL_NONLINEAR,RUNL_GWR, RUNL_BSE, &
3088 : 7013 : RUNL_GWLS, RUNL_WFK,RUNL_EPH,RUNL_LONGWAVE,RUNL_RTTDDFT], iout)
3089 : :
3090 [ + + + + : 7013 : if (response==1.and.all(dt%optdriver/=[RUNL_RESPFN,RUNL_NONLINEAR,RUNL_LONGWAVE])) then
- + ]
3091 : : write(msg,'(a,i3,3a,13(a,i2),4a)' )&
3092 : 0 : 'The input variable optdriver=',dt%optdriver,ch10,&
3093 : 0 : 'This is in conflict with the values of the other input variables,',ch10,&
3094 : 0 : 'rfphon=',dt%rfphon,' rfddk=',dt%rfddk,' rf2_dkdk=',dt%rf2_dkdk,' rf2_dkde=',dt%rf2_dkde,&
3095 : 0 : ' rfelfd=',dt%rfelfd,' rfmagn=',dt%rfmagn,' rfstrs=',dt%rfstrs,&
3096 : 0 : ' d3e_pert1_elfd=',dt%d3e_pert1_elfd,' d3e_pert2_elfd=',dt%d3e_pert2_elfd,' d3e_pert3_elfd=',dt%d3e_pert3_elfd,&
3097 : 0 : ' d3e_pert1_phon=',dt%d3e_pert1_phon,' d3e_pert2_phon=',dt%d3e_pert2_phon,' d3e_pert3_phon=',dt%d3e_pert3_phon,ch10,&
3098 : 0 : 'Action: check the values of optdriver, rfphon, rfddk, rf2dkdk, rf2dkde, rfelfd, rfmagn, rfstrs,',ch10,&
3099 : 0 : 'd3e_pert1_elfd, d3e_pert2_elfd, d3e_pert3_elfd, d3e_pert1_phon, d3e_pert2_phon, and d3e_pert3_phon in your input file.'
3100 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3101 : : end if
3102 [ + + + + : 28052 : if (response==1 .and. (sum(dt%qptn(:)**2)>tol12 .or. nspden==4) .and. &
+ + + + +
+ - + -
- ]
3103 : : .not.(dt%kptopt==3 .or. dt%kptopt==0 .or. dt%nsym==1 .or. dt%iscf<0)) then
3104 : : write(msg,'(a,i3,2a,a,3f16.6,2a,2a,a)' )&
3105 : 0 : 'The input variable optdriver=',dt%optdriver,' which implies response functions.',ch10,&
3106 : 0 : 'Also qptn=',dt%qptn(:),' that is non-zero, or one has a calculation with non-collinear magnetism.',ch10,&
3107 : 0 : 'This requires kptopt 3 (or 0 for expert users) or nsym=1, or non-self-consistent calculation (iscf<0).',ch10,&
3108 : 0 : 'Set kptopt to 3 to let the code reduce the k with the correct small group of symmetries.'
3109 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3110 : : end if
3111 [ + + + + : 28052 : if (response==1 .and. (sum(dt%qptn(:)**2)<tol12 .and. nspden/=4) .and. &
+ + + + +
+ + + - +
- - ]
3112 : : .not.(dt%kptopt==3 .or. dt%kptopt==0 .or. dt%kptopt==2 .or. dt%nsym==1 .or. dt%iscf<0)) then
3113 : : write(msg,'(a,i3,2a,2a,2a,a)' )&
3114 : 0 : 'The input variable optdriver=',dt%optdriver,' which implies response functions.',ch10,&
3115 : 0 : 'Also qptn is null, and there is no non-collinear magnetism.',ch10,&
3116 : 0 : 'This requires kptopt 3 or 2 (or 0 for expert users) or nsym=1, or non-self-consistent calculation (iscf<0).',ch10,&
3117 : 0 : 'Set kptopt to 2 to let the code reduce the k with the correct small group of symmetries.'
3118 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3119 : : end if
3120 [ + + ]: 7013 : if(usepaw==1)then
3121 : : ! Is optdriver compatible with PAW?
3122 : 1217 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3123 : : call chkint_eq(1,1,cond_string,cond_values,ierr,'optdriver',optdriver,9,&
3124 : 1217 : [RUNL_GSTATE,RUNL_RESPFN,RUNL_SCREENING,RUNL_SIGMA,RUNL_BSE,RUNL_WFK,RUNL_NONLINEAR,RUNL_RTTDDFT,RUNL_GWR],iout)
3125 : : end if
3126 : :
3127 : : ! Linear and Non-linear response calculations
3128 : : ! Non-linear response not compatible with spinors
3129 [ + + ]: 7013 : if(nspinor/=1)then
3130 : 359 : cond_string(1)='nspinor' ; cond_values(1)=nspinor
3131 : 359 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_NONLINEAR/),iout)
3132 : : end if
3133 : : ! Non-linear response only for insulators
3134 [ + + ]: 7013 : if(dt%occopt/=1 .and. dt%occopt/=2)then
3135 : 2793 : cond_string(1)='occopt' ; cond_values(1)=dt%occopt
3136 : 2793 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,2,(/RUNL_NONLINEAR,RUNL_LONGWAVE/),iout)
3137 : : end if
3138 : : ! Non-linear response not compatible with mkmem=0
3139 [ - + ]: 7013 : if(dt%mkmem==0)then
3140 : 0 : cond_string(1)='mkmem' ; cond_values(1)=dt%mkmem
3141 : 0 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_NONLINEAR/),iout)
3142 : : end if
3143 : : ! Longwave needs all k-points
3144 [ + + ]: 7013 : if(dt%kptopt==1 .or. dt%kptopt==4) then
3145 : 2340 : cond_string(1)='kptopt' ; cond_values(1)=dt%kptopt
3146 : 2340 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
3147 : : end if
3148 : :
3149 : : ! dkdk and dkde non-linear response only for occopt=1 (insulators)
3150 [ + + ]: 7013 : if (dt%rf2_dkdk==1 .or. dt%rf2_dkdk==2 .or. dt%rf2_dkdk==3) then
3151 : 18 : cond_string(1)='rf2_dkdk' ; cond_values(1)=dt%rf2_dkdk
3152 : 18 : call chkint_eq(1,1,cond_string,cond_values,ierr,'occopt',dt%occopt,1,(/1/),iout)
3153 : : end if
3154 [ + + ]: 7013 : if (dt%rf2_dkdk/=0) then
3155 : 18 : cond_string(1)='rf2_dkdk' ; cond_values(1)=dt%rf2_dkdk
3156 : 18 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useylm',dt%useylm,1,(/1/),iout)
3157 : : end if
3158 : :
3159 [ + + ]: 7013 : if (dt%rf2_dkde==1) then
3160 : 7 : cond_string(1)='rf2_dkde' ; cond_values(1)=dt%rf2_dkde
3161 : 7 : call chkint_eq(1,1,cond_string,cond_values,ierr,'occopt',dt%occopt,1,(/1/),iout)
3162 : : end if
3163 [ + + ]: 7013 : if (dt%rf2_dkde/=0) then
3164 : 7 : cond_string(1)='rf2_dkde' ; cond_values(1)=dt%rf2_dkde
3165 : 7 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useylm',dt%useylm,1,(/1/),iout)
3166 : : end if
3167 : :
3168 : : ! PEAD non-linear response only for occopt=1 (insulators)
3169 [ + + + - ]: 7013 : if(dt%usepead==0.and.dt%optdriver==RUNL_NONLINEAR)then
3170 : 7 : cond_string(1)='usepead' ; cond_values(1)=dt%usepead
3171 : 7 : cond_string(2)='optdriver' ; cond_values(2)=dt%optdriver
3172 : 7 : call chkint_eq(1,2,cond_string,cond_values,ierr,'occopt',dt%occopt,1,(/1/),iout)
3173 : : end if
3174 : : ! PAW non-linear response only with DFPT (PEAD not allowed)
3175 [ + + + + ]: 7013 : if(usepaw==1.and.dt%optdriver==RUNL_NONLINEAR)then
3176 : 4 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3177 : 4 : cond_string(2)='optdriver' ; cond_values(2)=dt%optdriver
3178 : 4 : call chkint_eq(1,2,cond_string,cond_values,ierr,'usepead',dt%usepead,1,(/0/),iout)
3179 : 4 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3180 : 4 : cond_string(2)='optdriver' ; cond_values(2)=dt%optdriver
3181 : 4 : call chkint_eq(1,2,cond_string,cond_values,ierr,'pawxcdev',dt%pawxcdev,1,(/0/),iout)
3182 : : end if
3183 : : ! Non-linear response not compatible with autoparal
3184 [ + + ]: 7013 : if(dt%optdriver==RUNL_NONLINEAR)then
3185 : 28 : cond_string(1)='optdriver' ; cond_values(1)=dt%optdriver
3186 : 28 : call chkint_eq(1,1,cond_string,cond_values,ierr,'autoparal',dt%autoparal,1,(/0/),iout)
3187 : : end if
3188 : : ! !Linear Response function only for LDA/GGA
3189 : : ! allowed=((xc_is_lda.or.xc_is_gga.or.dt%ixc==0).and.dt%ixc/=50)
3190 : : ! if(.not.allowed)then
3191 : : ! cond_string(1)='ixc' ; cond_values(1)=dt%ixc
3192 : : ! call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_RESPFN/),iout)
3193 : : ! end if
3194 : : !PAW+Linear Response+GGA function restricted to pawxcdev=0
3195 : : !PAW+response_to_strain only allowed for LDA
3196 [ + + + + ]: 7013 : if (dt%usepaw==1.and.dt%optdriver==RUNL_RESPFN) then
3197 [ + + + + : 117 : if( xc_is_gga.and. &
+ - + + +
- - + ]
3198 : : (dt%rfphon/=0.or.dt%rfelfd==1.or.dt%rfelfd==3.or.dt%rfstrs/=0.or.dt%rf2_dkde/=0) ) then
3199 [ - + ]: 6 : if (dt%pawxcdev/=0)then
3200 : : write(msg,'(7a)' )&
3201 : 0 : 'You are performing a DFPT+PAW calculation using a GGA XC functional:',ch10,&
3202 : 0 : ' This is restricted to pawxcdev = 0!',ch10,&
3203 : 0 : ' Action: change pawxcdev value in your input file!',ch10,&
3204 : 0 : ' and be careful to run the preparatory Ground-State calculations also with pawxcdev = 0!'
3205 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3206 : : else
3207 : : write(msg,'(5a)' )&
3208 : 6 : 'You are performing a DFPT+PAW calculation using a GGA XC functional:',ch10,&
3209 : 6 : ' - This is restricted to pawxcdev = 0!',ch10,&
3210 : 12 : ' - Be careful to run the preparatory Ground-State calculations also with pawxcdev = 0!'
3211 : 6 : ABI_WARNING(msg)
3212 : : end if
3213 [ - + ]: 6 : if (dt%rfstrs/=0) then
3214 : : write(msg,'(3a)' )&
3215 : 0 : 'You are performing a DFPT+PAW calculation using a GGA XC functional:',ch10,&
3216 : 0 : ' Response to strain perturbation is not yet available!'
3217 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3218 : : end if
3219 : : end if
3220 : : end if
3221 : : !PAW+mGGA function restricted to pawxcdev=0
3222 [ + + + + : 7013 : if (dt%usepaw==1.and.xc_is_mgga.and.dt%pawxcdev/=0) then
- + ]
3223 : : write(msg,'(5a)' ) &
3224 : 0 : 'You are performing a PAW calculation using a meta-GGA XC functional:',ch10,&
3225 : 0 : ' This is restricted to pawxcdev = 0!',ch10,&
3226 : 0 : ' Action: change pawxcdev value in your input file!'
3227 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3228 : : end if
3229 : : !Non linear Response function only for LDA (restricted to ixc=3/7/8)
3230 [ + + + + : 7013 : allowed=((xc_is_lda.and.dt%ixc<0).or.dt%ixc==0.or.dt%ixc==3.or.dt%ixc==7.or.dt%ixc==8)
+ + ]
3231 : : if(.not.allowed)then
3232 : 5481 : cond_string(1)='ixc' ; cond_values(1)=dt%ixc
3233 : 5481 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_NONLINEAR/),iout)
3234 : : end if
3235 : : !Longwave not compatible with spinors
3236 [ + + + + ]: 7013 : if(nspinor/=1.and.dt%timdisp==0)then
3237 : 353 : cond_string(1)='nspinor' ; cond_values(1)=nspinor
3238 : 353 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
3239 : : end if
3240 : : !Longwave calculation only compatible with nonlinear core corrections for quadrupoles and NOA
3241 [ + + + + : 7013 : if(dt%optdriver==RUNL_LONGWAVE.and.dt%timdisp==0.and.dt%lw_flexo/=0)then
+ + ]
3242 [ + + ]: 6 : do ipsp=1,npsp
3243 : : ! Check that xccc is zero
3244 [ - + ]: 6 : if (pspheads(ipsp)%xccc/=0) then
3245 : : write(msg, '(5a,i0,3a)' )&
3246 : 0 : 'For a longwave calculation of flexoelectric properties it is not possible',ch10,&
3247 : 0 : 'to use norm-conserving pseudopotentials with a non-linear core correction.',ch10,&
3248 : 0 : 'However, for pseudopotential number ',ipsp,', there is such a core correction.',ch10,&
3249 : 0 : 'Action: change this pseudopotential file.'
3250 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3251 : : end if
3252 : : end do
3253 : : end if
3254 : : ! Longwave calculation function only for useylm=1
3255 [ + + + + : 7013 : if(dt%optdriver==RUNL_LONGWAVE.and.dt%useylm/=1.and.(dt%lw_qdrpl/=0.or.dt%lw_flexo/=0))then
+ - - + ]
3256 : : write(msg, '(3a,2a,2a)' )&
3257 : 0 : 'A longwave calculation can only be run with the input variable useylm/=1',ch10 ,&
3258 : 0 : 'for lw_natopt=1, while this seems not to be the case in your input,',ch10,&
3259 : 0 : 'where lw_qdrpl/= and/or lw_flexo/=0.',ch10,&
3260 : 0 : 'Action: change "useylm" value in your input file.'
3261 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3262 : : end if
3263 : : ! Longwave calculation not compatible with PAW
3264 [ + + ]: 7013 : if(dt%optdriver==RUNL_LONGWAVE)then
3265 : 17 : cond_string(1)='optdriver' ; cond_values(1)=dt%optdriver
3266 : 17 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepaw',dt%usepaw,1,(/0/),iout)
3267 : : endif
3268 : : !Longwave calculation not compatible with spin-dependent calculations
3269 [ + + + + : 7013 : if((dt%nsppol/=1.or.dt%nspden/=1).and.dt%timdisp==0)then
+ + ]
3270 : 1969 : cond_string(1)='nsppol' ; cond_values(1)=dt%nsppol
3271 : 1969 : cond_string(2)='nspden' ; cond_values(2)=dt%nspden
3272 : 1969 : call chkint_ne(1,2,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
3273 : : end if
3274 : :
3275 : : !
3276 : :
3277 : : ! optforces
3278 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'optforces',dt%optforces,3,(/0,1,2/),iout)
3279 : : ! When ionmov>0, optforces must be >0
3280 [ + + ]: 7013 : if(dt%ionmov>0)then
3281 : 327 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
3282 : 327 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optforces',dt%optforces,2,(/1,2/),iout)
3283 : : end if
3284 : : ! When imgmov>0, optforces must be >0
3285 [ + + ]: 7013 : if(dt%imgmov>0)then
3286 : 43 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
3287 : 43 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optforces',dt%optforces,2,(/1,2/),iout)
3288 : : end if
3289 : : ! When iscf=22, optforces must be 0 or 2
3290 [ - + ]: 7013 : if(dt%iscf==22)then
3291 : 0 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
3292 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optforces',dt%optforces,2,(/0,2/),iout)
3293 : : end if
3294 : : ! When usedmft=1, optforces must be 0
3295 [ + + ]: 7013 : if(dt%usedmft==1.or.dt%usedmft==10)then
3296 : 47 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
3297 : 47 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optforces',dt%optforces,1,(/0/),iout)
3298 : : end if
3299 : :
3300 : : ! optstress
3301 : : ! Por mGGA, optstress not yet allowed (temporary, hopefully)
3302 : : ! if(dt%optstress>0.and.xc_is_mgga)then
3303 : : ! msg='Computation of stress tensor is not yet implemented for meta-GGA XC functionals!'
3304 : : ! ABI_ERROR_NOSTOP(msg, ierr)
3305 : : ! end if
3306 : : ! When optcell>0, optstress must be >0
3307 [ + + ]: 7013 : if(dt%optcell>0)then
3308 : 97 : cond_string(1)='optcell' ; cond_values(1)=dt%optcell
3309 : 97 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optstress',dt%optstress,1,(/1/),iout)
3310 : : end if
3311 : : ! TB09 XC functional cannot provide forces/stresses
3312 [ + + + + : 7013 : if((dt%optforces/=0.or.dt%optstress/=0).and.xc_is_pot_only)then
- + ]
3313 : : write(msg, '(7a)' ) &
3314 : 0 : 'When the selected XC functional is a potential-only functional (Becke-Johnson or Tran-Blaha),',ch10,&
3315 : 0 : 'calculations cannot be self-consistent with respect to the total energy.',ch10,&
3316 : 0 : 'For that reason, neither forces nor stresses can be computed.',ch10,&
3317 : 0 : 'You should set optforces and optstress to 0!'
3318 : 0 : ABI_WARNING(msg)
3319 : : end if
3320 : :
3321 : : ! orbmag
3322 : : ! only values of -3..4 are allowed. 0 is the default.
3323 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'orbmag',dt%orbmag,8,(/-3,-2,-1,0,1,2,3,4/),iout)
3324 [ + + ]: 7013 : if(dt%orbmag .NE. 0) then
3325 : 21 : cond_string(1)='orbmag';cond_values(1)=dt%orbmag
3326 : : ! only kptopt 0, 3, 4 are allowed, because ddk cannot use spatial symmetries and
3327 : : ! time reversal symmetry is typically broken
3328 : 21 : call chkint_eq(1,1,cond_string,cond_values,ierr,'kptopt',dt%kptopt,3,(/0,3,4/),iout)
3329 : : ! only kpt parallelism is allowed at present
3330 : 21 : call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,1,(/0/),iout)
3331 [ + + ]: 21 : if (dt%usepaw.EQ.1) then
3332 : : ! if PAW, require usexcnhat 0
3333 : 20 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usexcnhat',dt%usexcnhat_orig,1,(/0/),iout)
3334 : : ! if PAW, require paral_atom 0
3335 : 20 : call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,1,(/0/),iout)
3336 : : end if
3337 : : end if
3338 [ + + ]: 7013 : if(dt%orbmag .LT. 0) then
3339 : : ! berryopt -2 ddk is required
3340 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'berryopt',dt%berryopt,1,(/-2/),iout)
3341 : : end if
3342 [ + + - + : 7013 : if((dt%orbmag.GT.0).AND.(dt%rfddk.NE.1).AND.(dt%rfelfd.LT.2)) then
- - ]
3343 : : write(msg, '(3a)' )&
3344 : 0 : 'Positive values of orbmag require DFPT DDK wavefunctions',ch10,&
3345 : 0 : 'Action: rerun calculation using rfddk 1 or rfelfd 2.'
3346 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3347 : : end if
3348 : :
3349 : : ! paral_atom
3350 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,2,(/0,1/),iout)
3351 [ + + ]: 7013 : if (dt%paral_atom/=0) then
3352 [ - + ]: 474 : if (dt%optdriver/=RUNL_GSTATE.and.dt%optdriver/=RUNL_RESPFN) then
3353 : : write(msg, '(5a)' )&
3354 : 0 : 'Parallelisation over atoms is only compatible with',ch10,&
3355 : 0 : 'ground-state or response function calculations !',ch10,&
3356 : 0 : 'Action: change paral_atom in input file.'
3357 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3358 : : end if
3359 [ - + ]: 474 : if (dt%optdriver==RUNL_NONLINEAR) then
3360 : 0 : cond_string(1)='optdriver' ; cond_values(1)=dt%optdriver
3361 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,1,(/0/),iout)
3362 : : end if
3363 [ - + ]: 474 : if (dt%usedmft==1.or.dt%usedmft==10) then
3364 : 0 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
3365 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,1,(/0/),iout)
3366 : : end if
3367 [ - + - - ]: 474 : if (dt%prtden>1.and.dt%paral_kgb==0) then
3368 : 0 : cond_string(1)='paral_kgb' ; cond_values(1)=dt%paral_kgb
3369 : 0 : cond_string(2)='prtden' ; cond_values(2)=dt%prtden
3370 : 0 : call chkint_eq(1,2,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,1,(/0/),iout)
3371 : : end if
3372 : : end if
3373 : :
3374 : : ! paral_kgb
3375 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,2,(/0,1/),iout)
3376 : : ! Warning
3377 [ + + + + ]: 7013 : if(dt%paral_kgb==1.and.dt%iomode/=IO_MODE_MPI) then
3378 : : write(msg,'(11a)' )&
3379 : 600 : 'When k-points/bands/FFT parallelism is activated',ch10,&
3380 : 600 : '(paral_kgb=1), only MPI-IO input/output is allowed !',ch10,&
3381 : 600 : 'iomode/=1 in your input file',ch10,&
3382 : 1200 : 'You will not be able to perform input/output !'
3383 : 600 : ABI_WARNING(msg)
3384 : : end if
3385 : :
3386 [ + + - + ]: 7013 : if(dt%paral_kgb==1.and.dt%nstep==0) then
3387 : 0 : ABI_ERROR_NOSTOP('When k-points/bands/FFT parallelism is activated, nstep=0 is not allowed!', ierr)
3388 : : end if
3389 [ + + - + ]: 7013 : if(dt%paral_kgb==1.and.dt%usefock>0) then
3390 : 0 : ABI_ERROR_NOSTOP('Hartree-Fock or Hybrid Functionals are not compatible with bands/FFT parallelism!', ierr)
3391 : : end if
3392 [ + + + + : 7013 : if(dt%chkparal/=0.and.(dt%paral_kgb/=0.and.(dt%optdriver/=RUNL_GSTATE .and. dt%optdriver/=RUNL_GWLS .and. &
+ + - + ]
3393 : : dt%optdriver/=RUNL_RTTDDFT))) then
3394 : 0 : cond_string(1)='optdriver' ; cond_values(1)=dt%optdriver
3395 : 0 : cond_string(2)='chkparal' ; cond_values(2)=dt%chkparal
3396 : 0 : call chkint_eq(2,2,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,1,(/0/),iout)
3397 : : end if
3398 : :
3399 : : ! paral_rf
3400 [ + + - + ]: 7013 : if (response==0 .and. dt%paral_rf/=0) then
3401 : : write(msg,'(a,i3,3a,13(a,i2),4a)' )&
3402 : 0 : 'The input variable optdriver=',dt%optdriver,ch10,&
3403 : 0 : 'This is in conflict with the values of the other input variables,',ch10,&
3404 : 0 : 'rfphon=',dt%rfphon,' rfddk=',dt%rfddk,' rf2_dkdk=',dt%rf2_dkdk,' rf2_dkde=',dt%rf2_dkde,&
3405 : 0 : ' rfelfd=',dt%rfelfd,' rfmagn=',dt%rfmagn,' rfstrs=',dt%rfstrs,&
3406 : 0 : ' d3e_pert1_elfd=',dt%d3e_pert1_elfd,' d3e_pert2_elfd=',dt%d3e_pert2_elfd,' d3e_pert3_elfd=',dt%d3e_pert3_elfd,&
3407 : 0 : ' d3e_pert1_phon=',dt%d3e_pert1_phon,' d3e_pert2_phon=',dt%d3e_pert2_phon,' d3e_pert3_phon=',dt%d3e_pert3_phon,ch10,&
3408 : 0 : 'Action: check the values of optdriver, rfphon, rfddk, rf2dkdk, rf2dkde, rfelfd, rfmagn, rfstrs,',ch10,&
3409 : 0 : 'd3e_pert1_elfd, d3e_pert2_elfd, d3e_pert3_elfd, d3e_pert1_phon, d3e_pert2_phon, and d3e_pert3_phon in your input file.'
3410 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3411 : : end if
3412 : :
3413 : : ! paw_add_core
3414 [ + + ]: 7013 : if (usepaw==1) then
3415 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'paw_add_core',dt%paw_add_core,2,(/0,1/),iout)
3416 [ + + + + : 2183 : if (dt%paw_add_core==1.and.any(pspheads(1:npsp)%pspcod/=17)) then
+ + - + ]
3417 : : write(msg, '(5a)' )&
3418 : 0 : 'paw_add_core input variable can only be used PAW datasets in XML format.',ch10,&
3419 : 0 : 'However one of your PAW atomic dataset is not in PAW-XML format!',ch10,&
3420 : 0 : 'Action: change your pseudopotential file to a PAW-XML one '
3421 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
3422 : : end if
3423 : : endif
3424 : :
3425 : : ! pawcpxocc
3426 [ + + ]: 7013 : if (usepaw==1) then
3427 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawcpxocc',dt%pawcpxocc,2,(/1,2/),iout)
3428 [ + + + + : 1217 : if (dt%usepawu/=0.and.nspinor==2.and.dt%pawcpxocc==1) then
- + ]
3429 : : write(msg, '(5a)' )&
3430 : 0 : 'When non-collinear magnetism is activated ,',ch10,&
3431 : 0 : 'and DFT+U activated ',ch10,&
3432 : 0 : 'PAW occupancies must be complex !'
3433 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3434 [ + + + + : 1217 : else if (dt%pawspnorb==1.and.(dt%kptopt==0.or.dt%kptopt>=3).and.dt%pawcpxocc==1) then
+ + ]
3435 [ + - - + ]: 1 : if (optdriver==RUNL_GSTATE.and.dt%iscf<10) then
3436 : : write(msg, '(11a)' )&
3437 : 0 : 'When spin-orbit coupling is activated (pawspnorb=1),',ch10,&
3438 : 0 : 'and time-reversal symmetry is broken (kptopt/=1 and kptopt/=2)',ch10,&
3439 : 0 : 'PAW occupancies are complex !',ch10,&
3440 : 0 : 'Their imaginary part is used to evaluate total energy by direct',ch10,&
3441 : 0 : 'scheme, needed here because SCF potential mixing has been chosen (iscf<10).',ch10,&
3442 : 0 : 'Action: put pawcpxocc=2 in input file, or choose SCF density mixing (iscf>=10).'
3443 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3444 [ + - + - ]: 1 : else if (optdriver==RUNL_GSTATE.and.dt%iscf>=10) then
3445 : : write(msg, '(11a)' )&
3446 : 1 : 'When spin-orbit coupling is activated (pawspnorb=1),',ch10,&
3447 : 1 : 'and time-reversal symmetry is broken (kptopt/=1 and kptopt/=2)',ch10,&
3448 : 1 : 'PAW occupancies are complex !',ch10,&
3449 : 1 : 'By setting pawcpxocc=1 in input file, their imaginary part',ch10,&
3450 : 1 : 'is not computed. As a consequence, total energy computed',ch10,&
3451 : 2 : 'is not available. Put pawcpxocc=2 in input file if you want it.'
3452 : 1 : ABI_WARNING(msg)
3453 : : else
3454 : : write(msg, '(11a)' )&
3455 : 0 : 'When spin-orbit coupling is activated (pawspnorb=1),',ch10,&
3456 : 0 : 'and time-reversal symmetry is broken (kptopt/=1 and kptopt/=2)',ch10,&
3457 : 0 : 'PAW occupancies are complex !',ch10,&
3458 : 0 : 'Action: put pawcpxocc=2 in input file to compute their imaginary part.'
3459 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3460 : : end if
3461 : : end if
3462 [ + + + + ]: 1217 : if (dt%pawspnorb==1.and.dt%kptopt==0) then
3463 : : write(msg, '(7a)' )&
3464 : 16 : 'When spin-orbit coupling is activated (pawspnorb=1),',ch10,&
3465 : 16 : 'time-reversal symmetry might be broken.',ch10,&
3466 : 16 : 'Using kptopt=0 might be risky: if (kx,ky,kz) is present in k-points list,',ch10,&
3467 : 32 : '(-kx,-ky,-kz) (or equivalent) should also be present.'
3468 : 16 : ABI_WARNING(msg)
3469 : : end if
3470 : : end if
3471 : :
3472 : : ! pawcross
3473 [ + + ]: 7013 : if (usepaw==1) then
3474 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawcross',dt%pawcross,2,(/0,1/),iout)
3475 : : endif
3476 : :
3477 : : ! pawfatbnd
3478 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawfatbnd',dt%pawfatbnd,3,(/0,1,2/),iout)
3479 [ + + - + ]: 7013 : if(usepaw/=1.and.dt%pawfatbnd>1) then
3480 : 0 : ABI_ERROR_NOSTOP('pawfatbnd without PAW is not possible', ierr)
3481 : : end if
3482 [ + + - + ]: 7013 : if(dt%prtdosm==1.and.dt%pawfatbnd>0)then
3483 : 0 : ABI_ERROR_NOSTOP('pawfatbnd>0 and prtdosm=1 are not compatible', ierr)
3484 : : end if
3485 : : ! for the moment pawfatbnd is not compatible with fft or band parallelization
3486 : : !if (dt%pawfatbnd > 0 .and. (dt%npfft > 1 .or. dt%npband > 1)) then
3487 : : ! msg = 'pawfatbnd and FFT or band parallelization are not compatible yet. Set pawfatbnd to 0 '
3488 : : ! ABI_ERROR_NOSTOP(msg,ierr)
3489 : : !end if
3490 : :
3491 : : ! pawlcutd
3492 [ + + ]: 7013 : if (usepaw==1) then
3493 : 1217 : call chkint_ge(0,0,cond_string,cond_values,ierr,'pawlcutd',dt%pawlcutd,0,iout)
3494 : : endif
3495 : :
3496 : : ! pawlmix
3497 [ + + ]: 7013 : if (usepaw==1) then
3498 : 1217 : call chkint_ge(0,0,cond_string,cond_values,ierr,'pawlmix',dt%pawlmix,0,iout)
3499 : : endif
3500 : :
3501 : : ! pawmixdg
3502 [ + + ]: 7013 : if (usepaw==1) then
3503 [ - + ]: 1217 : if(dt%ionmov==4)then
3504 : 0 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
3505 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pawmixdg',dt%pawmixdg,1,(/1/),iout)
3506 : : end if
3507 [ + - - + ]: 1217 : if(dt%iscf==5.or.dt%iscf==6.or.dt%iscf==15.or.dt%iscf==16)then
3508 : 0 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
3509 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pawmixdg',dt%pawmixdg,1,(/1/),iout)
3510 : : end if
3511 [ - + ]: 1217 : if(usewvl==1)then
3512 : 0 : cond_string(1)='usewvl' ; cond_values(1)=usewvl
3513 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pawmixdg',dt%pawmixdg,1,(/1/),iout)
3514 : : end if
3515 : : end if
3516 : :
3517 : : ! pawnhatxc
3518 [ + + ]: 7013 : if (usepaw==1) then
3519 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawnhatxc',dt%pawnhatxc,2,(/0,1/),iout)
3520 : : endif
3521 : :
3522 : : ! pawnzlm
3523 [ + + ]: 7013 : if (usepaw==1) then
3524 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawnzlm',dt%pawnzlm,2,(/0,1/),iout)
3525 : : endif
3526 : :
3527 : : ! pawoptmix
3528 [ + + ]: 7013 : if (usepaw==1) then
3529 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawoptmix',dt%pawoptmix,2,(/0,1/),iout)
3530 : : endif
3531 : :
3532 : : ! pawprtdos
3533 [ + + ]: 7013 : if (usepaw==1) then
3534 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawprtdos',dt%pawprtdos,3,(/0,1,2/),iout)
3535 : : endif
3536 : :
3537 : : ! pawprtvol
3538 [ + + ]: 7013 : if (usepaw==1) then
3539 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawprtvol',dt%pawprtvol,7,(/-3,-2,-1,0,1,2,3/),iout)
3540 : : endif
3541 : :
3542 : : ! pawspnorb
3543 [ + + ]: 7013 : if (usepaw==1) then
3544 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawspnorb',dt%pawspnorb,2,(/0,1/),iout)
3545 [ + + - + ]: 1217 : if (dt%pawspnorb==1.and.(dt%kptopt==1.or.dt%kptopt==2)) then
3546 : : write(msg, '(7a)' )&
3547 : 0 : 'When spin-orbit coupling is activated (pawspnorb=1),',ch10,&
3548 : 0 : 'time-reversal symmetry is broken; k-points cannot',ch10,&
3549 : 0 : 'be generated using TR-symmetry.',ch10,&
3550 : 0 : 'Action: choose kptopt different from 1 or 2.'
3551 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3552 : : end if
3553 : : end if
3554 : :
3555 : : ! pawstgylm, pawsushat
3556 [ + + ]: 7013 : if (usepaw==1) then
3557 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawstgylm',dt%pawstgylm,2,(/0,1/),iout)
3558 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawsushat',dt%pawstgylm,2,(/0,1/),iout)
3559 : : end if
3560 : :
3561 : : ! pawusecp
3562 [ + + ]: 7013 : if (usepaw==1) then
3563 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawusecp',dt%pawusecp,2,(/0,1/),iout)
3564 : : ! if (dt%mkmem/=0)then
3565 : : ! cond_string(1)='mkmem' ; cond_values(1)=dt%mkmem
3566 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'pawusecp',dt%pawusecp,1,(/1/),iout)
3567 : : ! end if
3568 : : ! if (dt%mk1mem/=0)then
3569 : : ! cond_string(1)='mk1mem' ; cond_values(1)=dt%mk1mem
3570 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'pawusecp',dt%pawusecp,1,(/1/),iout)
3571 : : ! end if
3572 : : ! if (dt%mkqmem/=0)then
3573 : : ! cond_string(1)='mkqmem' ; cond_values(1)=dt%mkqmem
3574 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'pawusecp',dt%pawusecp,1,(/1/),iout)
3575 : : ! end if
3576 : : end if
3577 : :
3578 : : ! pawxcdev
3579 [ + + ]: 7013 : if (usepaw==1) then
3580 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawxcdev',dt%pawxcdev,3,(/0,1,2/),iout)
3581 : : endif
3582 : :
3583 : : ! pimass
3584 : : ! Check that masses are > 0 if imgmov = 9 or 13
3585 [ + + ]: 7013 : if (dt%imgmov==9.or.dt%imgmov==13) then
3586 [ + + ]: 14 : do itypat=1,dt%ntypat
3587 : 7 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
3588 : 7 : write(input_name,'(a4,i1,a1)')'pimass(',itypat,')'
3589 : 14 : call chkdpr(1,1,cond_string,cond_values,ierr,input_name,dt%pimass(itypat),1,tol8,iout)
3590 : : end do
3591 : : end if
3592 : :
3593 : : ! pimd_constraint
3594 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pimd_constraint',dt%pimd_constraint,2,(/0,1/),iout)
3595 [ + + - + ]: 7013 : if(dt%pimd_constraint==1.and.dt%nconeq>1 )then
3596 : 0 : cond_string(1)='pimd_constraint' ; cond_values(1)=dt%pimd_constraint
3597 : : ! Make sure that nconeq=1
3598 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nconeq',dt%nconeq,1,(/1/),iout)
3599 : : end if
3600 : :
3601 : : ! pitransform
3602 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pitransform',dt%pitransform,3,(/0,1,2/),iout)
3603 : : ! When imgmov is not one of 9 or 13, pitransform must be 0
3604 [ + + ]: 7013 : if(dt%imgmov/=9 .and. dt%imgmov/=13 )then
3605 : 7006 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
3606 : : ! Make sure that pitransform=0
3607 : 7006 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pitransform',dt%pitransform,1,(/0/),iout)
3608 : : end if
3609 [ + + ]: 7013 : if(dt%pimd_constraint/=0 )then
3610 : 1 : cond_string(1)='pimd_constraint' ; cond_values(1)=dt%pimd_constraint
3611 : : ! Make sure that pitransform=0
3612 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pitransform',dt%pitransform,1,(/0/),iout)
3613 : : end if
3614 : :
3615 : : ! plowan_compute
3616 : 7013 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3617 : 7013 : call chkint_eq(1,1,cond_string,cond_values,ierr,'plowan_compute',dt%plowan_compute,4,(/0,1,2,10/),iout)
3618 [ - + ]: 7013 : if(dt%plowan_compute>0) then
3619 : : ! plowan_bandi/plowan_bandf
3620 : : !call chkint_ge(0,0,cond_string,cond_values,ierr,'plowan_bandi',dt%plowan_bandi, 1,iout)
3621 : : !call chkint_ge(0,0,cond_string,cond_values,ierr,'plowan_bandf',dt%plowan_bandf,dt%plowan_bandi,iout)
3622 : :
3623 : : !call chkint_le(0,0,cond_string,cond_values,ierr,'plowan_bandi',dt%plowan_bandi,dt%plowan_bandf,iout)
3624 : : !call chkint_le(0,0,cond_string,cond_values,ierr,'plowan_bandi',dt%plowan_bandf,dt%mband ,iout)
3625 : :
3626 : 0 : call chkint_ge(0,0,cond_string,cond_values,ierr,'plowan_natom',dt%plowan_natom, 0,iout)
3627 : :
3628 [ # # ]: 0 : maxplowan_iatom=maxval(dt%plowan_iatom(1:dt%plowan_natom))
3629 [ # # ]: 0 : minplowan_iatom=minval(dt%plowan_iatom(1:dt%plowan_natom))
3630 : 0 : call chkint_ge(0,0,cond_string,cond_values,ierr,'plowan_iatom',minplowan_iatom, 1,iout)
3631 : 0 : call chkint_le(0,0,cond_string,cond_values,ierr,'plowan_iatom',maxplowan_iatom, natom,iout)
3632 : :
3633 : 0 : kk=0
3634 [ # # ]: 0 : do jj = 1, dt%plowan_natom
3635 [ # # ]: 0 : do ii = 1, dt%plowan_nbl(jj)
3636 : 0 : kk=kk+1
3637 : 0 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3638 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'plowan_lcalc',dt%plowan_lcalc(kk),4,(/0,1,2,3/),iout)
3639 : : end do
3640 : : end do
3641 : :
3642 : 0 : call chkint_ge(0,0,cond_string,cond_values,ierr,'plowan_nt' ,dt%plowan_nt, 0,iout)
3643 : 0 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3644 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'plowan_realspace',dt%plowan_realspace,3,(/0,1,2/),iout)
3645 : : end if
3646 : :
3647 : : ! posdoppler
3648 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'posdoppler',dt%posdoppler,2,(/0,1/),iout)
3649 : :
3650 : : ! positron
3651 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'positron',dt%positron,7,(/-20,-10,-2,-1,0,1,2/),iout)
3652 [ + + - + ]: 7013 : if ((dt%positron==2.or.dt%positron<0).and.(dt%ixcpositron==3.or.dt%ixcpositron==31)) then
3653 [ # # # # : 0 : if ((dt%ixc<11.or.dt%ixc>17).and.dt%ixc/=23.and.dt%ixc/=26.and.dt%ixc/=27) then
# # ]
3654 : : write(msg, '(7a)' )&
3655 : 0 : 'For the electronic ground-state calculation in presence of a positron,',ch10,&
3656 : 0 : 'when GGA is selected for electron-positron correlation (ixcpositron=3 or 31),',ch10,&
3657 : 0 : 'electron-electron XC must also be GGA !',ch10,&
3658 : 0 : 'Action: choose another psp file.'
3659 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3660 : : end if
3661 : : end if
3662 [ + + - + ]: 7013 : if (dt%positron/=0.and.xc_is_mgga) then
3663 : 0 : msg='Electron-positron calculation is not compatible with meta-GGA XC functional!'
3664 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3665 : : end if
3666 [ + + - + ]: 7013 : if (dt%positron/=0.and.dt%ionmov==5) then
3667 : 0 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
3668 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'positron',dt%positron,1,(/0/),iout)
3669 : : end if
3670 [ + + - + ]: 7013 : if (dt%positron<0.and.usepaw==0) then
3671 : : write(msg, '(5a)' )&
3672 : 0 : 'You cannot use positron<0 (automatic two-component DFT)',ch10,&
3673 : 0 : 'with norm-conserving pseudopotentials !',ch10,&
3674 : 0 : 'Action: choose PAW.'
3675 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3676 : : end if
3677 [ + + - + : 7013 : if ((dt%positron==1.or.dt%positron<0).and.dt%iscf<10.and.dt%tolvrs>tiny(one)) then
- - ]
3678 : : write(msg, '(7a)' )&
3679 : 0 : 'You cannot perform a positronic ground-state calculation (positron=1 or <0)',ch10,&
3680 : 0 : 'using SCF potential mixing (iscf<10) and tolvrs !',ch10,&
3681 : 0 : '(in that case, the potential is constant)',ch10,&
3682 : 0 : 'Action: change iscf or select another convergence criterion.'
3683 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3684 : : end if
3685 : :
3686 : : ! posocc
3687 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'posocc',dt%posocc,-1,one,iout)
3688 : :
3689 : : ! postoldfe, postoldff
3690 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'postoldff',dt%postoldff,1,zero,iout)
3691 [ + + ]: 7013 : if (dt%positron<0) then
3692 [ + - + + : 8 : if ( (abs(dt%postoldfe)> tiny(0.0_dp).and.abs(dt%postoldff)> tiny(0.0_dp)).or.&
- + ]
3693 [ + + ]: 8 : (abs(dt%postoldfe)<=tiny(0.0_dp).and.abs(dt%postoldff)<=tiny(0.0_dp))) then
3694 : : write(msg,'(5a)' )&
3695 : 0 : 'One and only one of the input tolerance criteria postoldfe or postoldff',ch10,&
3696 : 0 : 'must differ from zero !',ch10,&
3697 : 0 : 'Action: change postoldfe or postldff in input file.'
3698 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3699 : : end if
3700 [ + + - + ]: 8 : if (abs(dt%postoldff)>tiny(0.0_dp).and.dt%optforces/=1)then
3701 : : write(msg,'(3a)' )&
3702 : 0 : 'When postoldff is set to a non-zero value, optforces must be set to 1 !',ch10,&
3703 : 0 : 'Action: change your input file.'
3704 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3705 : : end if
3706 : : end if
3707 : :
3708 : : ! prepalw
3709 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prepalw',dt%prepalw,5,(/0,1,2,3,4/),iout)
3710 : :
3711 : : ! prepanl
3712 : : ! Must have prtden=1 to prepare a nonlinear calculation
3713 [ + + + + : 7013 : if (dt%prepanl==1.and.(dt%rfelfd/=0.or.dt%rfphon/=0)) then
- + ]
3714 : 24 : cond_string(1)='rfelfd' ; cond_values(1)=dt%rfelfd
3715 : 24 : cond_string(2)='rfphon' ; cond_values(2)=dt%rfphon
3716 : 24 : cond_string(3)='prepanl' ; cond_values(3)=dt%prepanl
3717 : 24 : call chkint_eq(1,3,cond_string,cond_values,ierr,'prtden',dt%prtden,1,(/1/),iout)
3718 : : end if
3719 : :
3720 : : ! prtbbb
3721 : : ! Not allowed for PAW
3722 [ + + - + ]: 7013 : if(usepaw==1.and.dt%prtbbb==1)then
3723 : 0 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3724 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtbbb',dt%prtbbb,1,(/0/),iout)
3725 : : end if
3726 : :
3727 : : ! prtden
3728 [ + + ]: 7013 : if (usepaw==1) then
3729 : 1217 : call chkint_le(0,0,cond_string,cond_values,ierr,'prtden',dt%prtden,7,iout)
3730 : : else
3731 : 5796 : call chkint_le(0,0,cond_string,cond_values,ierr,'prtden',dt%prtden,1,iout)
3732 : : end if
3733 : :
3734 : : ! prtdensph
3735 [ + + ]: 7013 : if (usepaw==1) then
3736 : 1217 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtdensph',dt%prtdensph,2,(/0,1/),iout)
3737 : : endif
3738 : :
3739 : : ! prt_lorbmag
3740 [ + + ]: 7013 : if (usepaw==1) call chkint_eq(0,0,cond_string,cond_values,ierr,'prt_lorbmag',dt%prt_lorbmag,2,(/0,1/),iout)
3741 : :
3742 : : ! prtdos
3743 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtdos',dt%prtdos,6,(/0,1,2,3,4,5/),iout)
3744 : :
3745 : : ! for the moment prtdos 3,4,5 are not compatible with fft or band parallelization
3746 [ + + + - : 7013 : if (dt%prtdos > 4 .and. (dt%npfft > 1 .or. dt%npband > 1)) then
- + ]
3747 : 0 : ABI_ERROR_NOSTOP('prtdos>4 and FFT or band parallelization are not compatible yet. Set prtdos <= 4', ierr)
3748 : : end if
3749 : :
3750 : : ! prtdos 5 only makes sense for nspinor == 2. Otherwise reset to prtdos 2
3751 [ + + - + ]: 7013 : if (dt%prtdos == 5 .and. dt%nspinor /= 2) then
3752 : 0 : dt%prtdos = 2
3753 : 0 : ABI_WARNING('prtdos==5 is only useful for nspinor 2. Has been reset to 2')
3754 : : end if
3755 [ + + - + ]: 7013 : if (dt%prtdos == 5 .and. dt%npspinor /= 1) then
3756 : 0 : ABI_ERROR_NOSTOP('prtdos==5 not available with npspinor==2', ierr)
3757 : : end if
3758 : : ! Consistency check for prtdos 5 with PAW
3759 [ + + - + ]: 7013 : if (dt%prtdos == 5 .and. dt%usepaw == 1) then
3760 [ # # ]: 0 : if (dt%pawprtdos == 2) then
3761 : 0 : ABI_ERROR_NOSTOP('prtdos==5 is not compatible with pawprtdos 2', ierr)
3762 : : end if
3763 : 0 : ABI_ERROR_NOSTOP('prtdos==5 is not available with PAW', ierr)
3764 : : end if
3765 : :
3766 : : ! prtdosm
3767 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtdosm',dt%prtdosm,3,(/0,1,2/),iout)
3768 [ + + - + ]: 7013 : if(usepaw==1.and.dt%pawprtdos==1)then
3769 : 0 : cond_string(1)='pawprtdos' ; cond_values(1)=dt%pawprtdos
3770 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtdosm',dt%prtdosm,1,(/0/),iout)
3771 : : end if
3772 [ + + + + ]: 7013 : if(usepaw==1.and.dt%prtdosm>=1)then
3773 : 1 : cond_string(1)='prtdosm' ; cond_values(1)=dt%prtdosm
3774 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtdos',dt%prtdos,1,(/3/),iout)
3775 : : end if
3776 [ - + - - ]: 7013 : if(dt%prtdosm==2.and.dt%pawprtdos/=2)then
3777 : 0 : ABI_ERROR(' pawprtdos/=2 and prtdosm=2 are not compatible')
3778 : : end if
3779 : :
3780 : : ! prtefmas
3781 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtefmas',dt%prtefmas,2,(/0,1/),iout)
3782 : : !if(optdriver/=RUNL_RESPFN)then
3783 : : ! cond_string(1)='optdriver' ; cond_values(1)=optdriver
3784 : : ! call chkint_eq(0,1,cond_string,cond_values,ierr,'prtefmas',dt%prtefmas,1,(/0/),iout)
3785 : : !end if
3786 : :
3787 : : ! prtelf
3788 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'prtelf',dt%prtkden,0,iout)
3789 [ + + ]: 7013 : if(optdriver/=RUNL_GSTATE)then
3790 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
3791 : 1334 : call chkint_eq(0,1,cond_string,cond_values,ierr,'prtelf',dt%prtelf,1,(/0/),iout)
3792 : : end if
3793 [ + + ]: 7013 : if(usepaw/=0)then
3794 : 1217 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3795 : 1217 : call chkint_eq(0,1,cond_string,cond_values,ierr,'prtelf',dt%prtelf,1,(/0/),iout)
3796 : : end if
3797 : :
3798 : : ! prtevk
3799 : : ! Not compatible with parallelization over perturbations if netcdf doesn't have MPI
3800 : : if (dt%prtevk==1.and.dt%paral_rf==1) then
3801 : : #ifndef HAVE_NETCDF_MPI
3802 : : write(msg,'(8a)')ch10,&
3803 : : 'prtevk=1 (printing of EVK file) is not compatible with parallelization over',ch10, &
3804 : : ' perturbations when netCDF/HDF5 is not parallel (MPI)!',ch10,&
3805 : : 'Action: suppress parallelization over perturbations (paral_rf)',ch10,&
3806 : : ' or link ABINIT with a MPI-compatible netCDF'
3807 : : ABI_ERROR_NOSTOP(msg, ierr)
3808 : : #endif
3809 : : end if
3810 : :
3811 : : ! prtfsurf only one shift allowed (gamma)
3812 [ + + ]: 7013 : if (dt%prtfsurf == 1) then
3813 : :
3814 [ - + ]: 2 : if (.not. isdiagmat(dt%kptrlatt)) then
3815 : 0 : write(msg,'(4a)')ch10,&
3816 : 0 : 'prtfsurf does not work with non-diagonal kptrlatt ', ch10,&
3817 : 0 : 'Action: set nshift 1 and shiftk 0 0 0'
3818 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3819 : : end if
3820 [ - + ]: 2 : if (dt%nshiftk > 1) then
3821 : 0 : ABI_ERROR_NOSTOP('prtfsurf does not work with multiple kpt shifts ', ierr)
3822 : : end if
3823 [ + + + + : 10 : if (sum(abs(dt%shiftk(:,1:dt%nshiftk))) > tol8) then
- + ]
3824 : 0 : write(msg,'(4a)')ch10,&
3825 : 0 : 'prtfsurf does not work with non-zero k-shifts ',ch10,&
3826 : 0 : 'Action: set nshift 1 and shiftk 0 0 0'
3827 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3828 : : end if
3829 : :
3830 : : ! Occcupations, Fermi level and k weights have to be calculated correctly.
3831 [ - + ]: 2 : if (.not.(dt%iscf>1.or.dt%iscf==-3)) then
3832 : 0 : write(msg,'(4a)')ch10,&
3833 : 0 : 'prtfsurf==1 requires either iscf>1 or iscf==-3 ',ch10,&
3834 : 0 : 'Action: change iscf in the input file. '
3835 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3836 : : end if
3837 : :
3838 : : ! Make sure all nband are equal (well it is always enforced for metals)
3839 [ + + + + : 160 : if (any(dt%nband(1:nkpt*nsppol) /= maxval(dt%nband(1:nkpt*nsppol)) )) then
+ - - + ]
3840 : : write(msg,'(3a)')&
3841 : 0 : 'The number of bands has to be constant for the output of the Fermi surface.',ch10,&
3842 : 0 : 'Action: set all the nbands to the same value in your input file'
3843 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
3844 : : end if
3845 : : end if ! prtfsurf==1
3846 : :
3847 : : ! prtgden
3848 : 7013 : call chkint(0,0,cond_string,cond_values,ierr,'prtgden',dt%prtgden,1,(/0/),1,0,iout)
3849 [ + + ]: 7013 : if(optdriver/=RUNL_GSTATE)then
3850 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
3851 : 1334 : call chkint(0,1,cond_string,cond_values,ierr,'prtgden',dt%prtgden,1,(/0/),0,0,iout)
3852 : : end if
3853 [ + + ]: 7013 : if(usepaw/=0)then
3854 : 1217 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3855 : 1217 : call chkint(0,1,cond_string,cond_values,ierr,'prtgden',dt%prtgden,1,(/0/),0,0,iout)
3856 : : end if
3857 : :
3858 : : ! prtkden
3859 : : ! call chkint_ge(0,0,cond_string,cond_values,ierr,'prtkden',dt%prtkden,0,iout)
3860 : : ! if(optdriver/=RUNL_GSTATE)then
3861 : : ! cond_string(1)='optdriver' ; cond_values(1)=optdriver
3862 : : ! call chkint_eq(0,1,cond_string,cond_values,ierr,'prtkden',dt%prtkden,1,(/0/),iout)
3863 : : !end if
3864 : : !if(usepaw/=0)then
3865 : : ! cond_string(1)='usepaw' ; cond_values(1)=usepaw
3866 : : ! call chkint_eq(0,1,cond_string,cond_values,ierr,'prtkden',dt%prtkden,1,(/0/),iout)
3867 : : !end if
3868 : :
3869 : : ! prtlden
3870 : 7013 : call chkint(0,0,cond_string,cond_values,ierr,'prtlden',dt%prtlden,1,(/0/),1,0,iout)
3871 [ + + ]: 7013 : if(optdriver/=RUNL_GSTATE)then
3872 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
3873 : 1334 : call chkint(0,1,cond_string,cond_values,ierr,'prtlden',dt%prtlden,1,(/0/),0,0,iout)
3874 : : end if
3875 : : !if(usepaw/=0)then
3876 : : ! cond_string(1)='usepaw' ; cond_values(1)=usepaw
3877 : : ! call chkint(0,1,cond_string,cond_values,ierr,'prtlden',dt%prtlden,1,(/0/),0,0,iout)
3878 : : !end if
3879 : :
3880 : : ! prt1mag
3881 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prt1mag',dt%prt1mag,3,(/0,1,2/),iout)
3882 : :
3883 : : ! prtstm
3884 : 7013 : call chkint_le(0,0,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,iout)
3885 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'prtstm',dt%prtstm,-dt%mband,iout)
3886 [ + + ]: 7013 : if(optdriver/=RUNL_GSTATE)then
3887 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
3888 : 1334 : call chkint_eq(0,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3889 : : end if
3890 [ + + ]: 7013 : if(dt%occopt/=7)then
3891 : 5100 : cond_string(1)='occopt' ; cond_values(1)=dt%occopt
3892 : 5100 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3893 : : end if
3894 [ + + ]: 7013 : if(dt%nstep/=1)then
3895 : 4850 : cond_string(1)='nstep' ; cond_values(1)=dt%nstep
3896 : 4850 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3897 : : end if
3898 [ + + ]: 7013 : if(dt%ionmov/=0)then
3899 : 327 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
3900 : 327 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3901 : : end if
3902 : : ! tolwfr must be 0 to make a problem (another tol variable is used). Here, check that it is very very small.
3903 [ + + ]: 7013 : if(abs(dt%tolwfr)<tol16*tol16)then
3904 : 4904 : cond_string(1)='prtstm' ; cond_values(1)=dt%prtstm
3905 : 4904 : call chkdpr(1,1,cond_string,cond_values,ierr,'tolwfr',dt%tolwfr,1,tol16*tol16,iout)
3906 : : end if
3907 [ + + ]: 7013 : if(dt%prtden/=0)then
3908 : 5988 : cond_string(1)='prtden' ; cond_values(1)=dt%prtden
3909 : 5988 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3910 : : end if
3911 : :
3912 : : ! prtnabla
3913 [ + + ]: 7013 : if(dt%prtnabla>0)then
3914 : 52 : cond_string(1)='prtnabla' ; cond_values(1)=dt%prtnabla
3915 : 52 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3916 [ - + - - : 52 : if(dt%npspinor>1.and.(dt%prtnabla==1.or.dt%prtnabla==2).and.dt%pawspnorb==1)then
- - ]
3917 : 0 : msg='Parallelization over spinorial components not allowed with prtnabla=(1 or 2) and SOC!'
3918 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3919 : : end if
3920 : : end if
3921 : :
3922 [ + + ]: 7013 : if(dt%prtvxc>0)then
3923 : 58 : cond_string(1)='prtvxc' ; cond_values(1)=dt%prtvxc
3924 : 58 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3925 : : end if
3926 [ + + ]: 7013 : if(dt%prtvha>0)then
3927 : 61 : cond_string(1)='prtvha' ; cond_values(1)=dt%prtvha
3928 : 61 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3929 : : end if
3930 [ + + ]: 7013 : if(dt%prtvhxc>0)then
3931 : 60 : cond_string(1)='prtvhxc' ; cond_values(1)=dt%prtvhxc
3932 : 60 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3933 : : end if
3934 : :
3935 : : ! prtvclmb - needs prtvha as well
3936 [ + + ]: 7013 : if(dt%prtvclmb > 0)then
3937 : 59 : cond_string(1)='prtvclmb' ; cond_values(1)=dt%prtvclmb
3938 : 59 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtvha',dt%prtvha,1,(/1/),iout)
3939 : : end if
3940 : :
3941 : : ! prtvolimg
3942 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtvolimg',dt%prtvolimg,3,(/0,1,2/),iout)
3943 : :
3944 : : ! prtwant
3945 [ + + ]: 7013 : if (dt%prtwant/=0) then
3946 : 17 : cond_string(1)='prtwant' ; cond_values(1)=dt%prtwant
3947 : : ! wannier function output is not available with paral_kgb algorithm
3948 : 17 : call chkint_eq(0,0,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,1,(/0/),iout)
3949 : : ! wannier function output is not available with PAW
3950 [ + + - + ]: 17 : if (usepaw == 1 .and. dt%wfk_task == WFK_TASK_WANNIER) then
3951 : : write(msg, '(a,a,a)' )&
3952 : 0 : ' prtwant does not function with PAW and wfk_task = wannier',ch10,&
3953 : 0 : ' Action: use norm conserving pseudopotentials'
3954 : 0 : ABI_ERROR(msg)
3955 : : end if
3956 : : end if
3957 : : #if !defined HAVE_WANNIER90
3958 : : if(dt%prtwant==2) then
3959 : : write(msg, '(a,a,a)' )&
3960 : : ' prtwant==2 is only relevant if wannier90 library is linked',ch10,&
3961 : : ' Action: check compilation options'
3962 : : ABI_ERROR_NOSTOP(msg,ierr)
3963 : : end if
3964 : : #endif
3965 : :
3966 : : ! prtwf
3967 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtwf',dt%prtwf,5,[-1,0,1,2,3],iout)
3968 : :
3969 [ + + - + ]: 7013 : if (dt%prtkbff == 1 .and. dt%useylm /= 0) then
3970 : 0 : ABI_ERROR_NOSTOP("prtkbff == 1 requires useylm == 0", ierr)
3971 : : end if
3972 : :
3973 : : ! prtwf_full
3974 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtwf_full',dt%prtwf_full,2,[0,1],iout)
3975 [ + + ]: 7013 : if (dt%prtwf==0) then
3976 : 1006 : cond_string(1)='prtwf' ; cond_values(1)=dt%prtwf
3977 : 1006 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtwf_full',dt%prtwf_full,1,(/0/),iout)
3978 : : end if
3979 : :
3980 : : ! pulayhiststore
3981 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'pulayhiststore', &
3982 : 7013 : & dt%pulayhiststore,2,(/0,1/),iout)
3983 : :
3984 : : ! random_atpos
3985 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'random_atpos',dt%random_atpos,5,(/0,1,2,3,4/),iout)
3986 : :
3987 : : ! ratopt
3988 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ratopt',dt%ratopt,2,(/1,2/),iout)
3989 : :
3990 : : ! ratsph
3991 : : ! If PAW and (prtdos==3 or dt%prtdensph==1), must be greater than PAW radius
3992 [ + + + + : 7013 : if(usepaw==1.and.(dt%prtdos==3.or.dt%prtdensph==1))then
- + ]
3993 [ + + ]: 3059 : do itypat=1,dt%ntypat
3994 [ - + ]: 8855 : if (pspheads(itypat)%pawheader%rpaw>dt%ratsph(itypat)) then
3995 : : write(msg, '(7a,i2,a,f15.12,3a)' )&
3996 : 0 : 'Projected DOS/density is required in the framework of PAW !',ch10,&
3997 : 0 : 'The radius of spheres in which DOS/density has to be projected',ch10,&
3998 : 0 : 'must be greater or equal than the (max.) PAW radius !',ch10,&
3999 : 0 : 'Rpaw(atom_type ',itypat,')= ',pspheads(itypat)%pawheader%rpaw,' au',ch10,&
4000 : 0 : 'Action: modify value of ratsph in input file.'
4001 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4002 : : end if
4003 : : end do
4004 : : end if
4005 : :
4006 : : ! rcpaw_frocc
4007 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'rcpaw_frocc',dt%rcpaw_frocc,2,(/0,1/),iout)
4008 : :
4009 : : ! rcpaw_rctypat
4010 [ + + ]: 15688 : do itypat=1,dt%ntypat
4011 : 15688 : call chkint_eq(0,0,cond_string,cond_values,ierr,'rcpaw_rctypat',dt%rcpaw_rctypat(itypat),2,(/0,1/),iout)
4012 : : enddo
4013 : :
4014 : : ! recgratio
4015 [ + + ]: 7013 : if (dt%tfkinfunc==2) then
4016 : 6 : write(msg, '(a,a)' ) ch10,'=== RECURSION METHOD ==========================================================='
4017 : 6 : call wrtout(ab_out,msg)
4018 : 6 : cond_string(1)='tfkinfunc' ; cond_values(1)=dt%tfkinfunc
4019 : 6 : call chkint_ge(0,1,cond_string,cond_values,ierr,'recgratio',dt%recgratio,1,iout)
4020 [ + + ]: 6 : if(dt%recgratio>1) then
4021 : 1 : write(msg, '(a,a)' )'=== Coarse Grid is used in recursion ==========================================='
4022 : 1 : call wrtout(ab_out,msg)
4023 : 1 : write(msg, '(a,i3,a,a,i3,a,i3,a,i3)' ) 'grid ratio =',dt%recgratio,&
4024 : 2 : ch10,'fine grid = ',dt%ngfft(1),' ',dt%ngfft(2),' ',dt%ngfft(3)
4025 : 1 : call wrtout(ab_out,msg)
4026 : 1 : write(msg, '(a,i2,a,i2,a,i2)' ) 'coarse grid = ',&
4027 : 2 : dt%ngfft(1)/dt%recgratio,' ',dt%ngfft(2)/dt%recgratio,' ',dt%ngfft(3)/dt%recgratio
4028 : 1 : call wrtout(ab_out,msg)
4029 : : else
4030 : 5 : write(msg, '(a,i2,a,i2,a,i2)' ) 'fine grid = ',dt%ngfft(1),' ',dt%ngfft(2),' ',dt%ngfft(3)
4031 : 5 : call wrtout(ab_out,msg)
4032 : : end if
4033 : : end if
4034 : :
4035 : : ! restartxf
4036 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'restartxf',dt%restartxf,4,(/0,-1,-2,-3/),iout)
4037 : :
4038 : : ! rfatpol
4039 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'rfatpol(1)',dt%rfatpol(1),1,iout)
4040 : 7013 : cond_string(1)='natom' ; cond_values(1)=natom
4041 : 7013 : call chkint_le(1,1,cond_string,cond_values,ierr,'rfatpol(2)',dt%rfatpol(2),natom,iout)
4042 : :
4043 : : ! rfmeth
4044 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'rfmeth',dt%rfmeth,6,(/-3,-2,-1,1,2,3/),iout)
4045 : :
4046 : : ! rfomega
4047 [ + + ]: 7013 : if(dt%rfomega/=zero)then
4048 : 2 : cond_string(1)='rfomega' ; cond_values(1)=dt%rfomega
4049 : 2 : call chkint_eq(1,1,cond_string,cond_values,ierr,'tim1rev',dt%tim1rev,1,(/0/),iout)
4050 : : end if
4051 : :
4052 : : ! rfeta
4053 [ - + ]: 7013 : if(dt%rfeta/=zero)then
4054 : 0 : cond_string(1)='rfeta' ; cond_values(1)=dt%rfeta
4055 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'tim1rev',dt%tim1rev,1,(/0/),iout)
4056 : : end if
4057 : :
4058 : : ! rprimd
4059 : : ! With optcell beyond 4, one has constraints on rprimd.
4060 : 7013 : cond_string(1)='optcell' ; cond_values(1)=dt%optcell
4061 [ + + ]: 7013 : if( dt%optcell==7 )then
4062 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(1,2)',rprimd(1,2),0,0.0_dp,iout)
4063 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(1,3)',rprimd(1,3),0,0.0_dp,iout)
4064 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(2,1)',rprimd(2,1),0,0.0_dp,iout)
4065 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(3,1)',rprimd(3,1),0,0.0_dp,iout)
4066 [ - + ]: 7012 : else if( dt%optcell==8 )then
4067 : 0 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(2,1)',rprimd(2,1),0,0.0_dp,iout)
4068 : 0 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(2,3)',rprimd(2,3),0,0.0_dp,iout)
4069 : 0 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(1,2)',rprimd(1,2),0,0.0_dp,iout)
4070 : 0 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(3,2)',rprimd(3,2),0,0.0_dp,iout)
4071 [ + + ]: 7012 : else if( dt%optcell==9 )then
4072 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(3,1)',rprimd(3,1),0,0.0_dp,iout)
4073 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(3,2)',rprimd(3,2),0,0.0_dp,iout)
4074 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(1,3)',rprimd(1,3),0,0.0_dp,iout)
4075 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(2,3)',rprimd(2,3),0,0.0_dp,iout)
4076 : : end if
4077 : :
4078 [ + + ]: 7013 : if (dt%rmm_diis /= 0) then
4079 : : ! Check for calculations that are not implemented with RMM-DIIS
4080 [ - + ]: 30 : ABI_CHECK(dt%usefock == 0, "RMM-DIIS with Hartree-Fock or Hybrid Functionals is not implemented")
4081 [ - + ]: 30 : ABI_CHECK(dt%wfoptalg /= 1, "RMM-DIIS with Chebyshev is not supported.")
4082 : : !ABI_CHECK(dt%gpu_option == ABI_GPU_DISABLED, "RMM-DIIS does not support GPUs.")
4083 [ + + + - ]: 210 : berryflag = any(dt%berryopt == [4, 14, 6, 16, 7, 17])
4084 [ - + ]: 30 : ABI_CHECK(.not. berryflag, "RMM-DIIS with Electric field is not supported.")
4085 : : end if
4086 : :
4087 : : ! so_psp
4088 [ + + ]: 7013 : if(usepaw==0)then
4089 [ + + ]: 12649 : do ipsp=1,npsp
4090 : : ! Check that so_psp is between 0 and 3
4091 [ - + ]: 6853 : if ( dt%so_psp(ipsp)<0 .or. dt%so_psp(ipsp)>3 ) then
4092 : : write(msg, '(a,i3,a,i3,a,a,a,a,a)' )&
4093 : 0 : 'so_psp(',ipsp,' ) was input as ',dt%so_psp(ipsp),' .',ch10,&
4094 : 0 : 'Input value must be 0, 1, 2, or 3.',ch10,&
4095 : 0 : 'Action: modify value of so_psp (old name: so_typat) in input file.'
4096 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4097 : : end if
4098 : : ! If nspinor=1, the spin-orbit contribution cannot be taken into account
4099 [ + + - + ]: 6853 : if ( nspinor==1 .and. (dt%so_psp(ipsp)==2 .or. dt%so_psp(ipsp)==3) ) then
4100 : : write(msg, '(a,i2,a,i3,a,a,a,a,a)' )&
4101 : 0 : 'so_psp(',ipsp,') was input as ',dt%so_psp(ipsp),', with nspinor=1 and usepaw=0.',ch10,&
4102 : 0 : 'When nspinor=1, so_psp cannot be required to be 2 or 3.',ch10,&
4103 : 0 : 'Action: modify value of so_psp (old name: so_typat) or nspinor in input file.'
4104 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4105 : : end if
4106 : : ! If nspinor=2, the spin-orbit contribution should be present in the pseudopotentials,
4107 : : ! unless the user explicitly allows not to treat it.
4108 [ + + + + : 12649 : if ( nspinor==2 .and. dt%so_psp(ipsp)/=0 .and. pspheads(ipsp)%pspso==0 ) then
- + ]
4109 : : write(msg, '(2(a,i0),9a)' )&
4110 : 0 : 'so_psp(',ipsp,') was input as ',dt%so_psp(ipsp),', with nspinor=2 and usepaw=0.',ch10,&
4111 : 0 : 'This requires a treatment of the spin-orbit interaction. However, it has been detected ',ch10,&
4112 : 0 : 'that the pseudopotential that you want to use does not specify the spin-orbit coupling.',ch10,&
4113 : 0 : 'Action: choose a pseudopotential that contains information about the spin-orbit interaction,',ch10,&
4114 : 0 : 'or deliberately switch off the spin-orbit interaction by setting so_psp=0 for that pseudopotential in the input file.'
4115 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4116 : : end if
4117 : : end do ! ipsp
4118 : : end if ! usepaw==0
4119 : :
4120 : : ! spinat
4121 : : ! Not allowed with nspden=1 (PAW)
4122 : : !if(any(abs(dt%spinat)>tol8).and.nspden==1.and.usepaw==1) then
4123 : : ! write(msg, '(3a)' )&
4124 : : ! 'A spinat/=0 is not allowed when magnetization is forced to zero (nspden=1)!',ch10,&
4125 : : ! 'Action: re-run with spinat zero '
4126 : : ! ABI_ERROR_NOSTOP(msg, ierr)
4127 : : !end if
4128 : :
4129 : : ! prevent the running if the spinat is not 0 0 0 when nspden=1 nsppol=1
4130 [ + + + + : 138354 : if(any(abs(dt%spinat)>tol8).and.nspden==1.and.nsppol==1) then
+ + + + -
+ - - ]
4131 : : write(msg, '(3a)')&
4132 : 0 : 'A spinat/=0 is not allowed when nspden=1 and nsppol=1!',ch10,&
4133 : 0 : 'Action: re-run with spinat zero '
4134 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4135 : : end if
4136 : :
4137 : : ! spinaxis: only avaliable for SOC/cDFT/hspinfield
4138 [ + + ]: 28052 : norm_spinaxis = sqrt(dot_product(dt%spinaxis, dt%spinaxis))
4139 [ - + ]: 7013 : ABI_CHECK_NOSTOP(norm_spinaxis > tol8, 'Spinaxis must be a non-zero vector', ierr)
4140 [ + + ]: 7013 : if (dt%nspden == 2) then
4141 [ + + ]: 20056 : do iatom = 1, dt%natom
4142 : : ! use Cartesian spinat for consistency with spinaxis
4143 [ + + ]: 73060 : norm_spinat = sqrt(dot_product(dt%spinat_cart(:,iatom),dt%spinat_cart(:,iatom)))
4144 [ + + ]: 18265 : if (norm_spinat < tol8) cycle
4145 [ + + ]: 70620 : dotval = dot_product(dt%spinat_cart(:,iatom), dt%spinaxis)
4146 [ - + ]: 19446 : if (abs(abs(dotval) - norm_spinat*norm_spinaxis) > tol8*norm_spinat*norm_spinaxis) then
4147 : : write(msg, '(3a)')&
4148 : 0 : 'In collinear (nspden=2) calculation, spinat (Cartesian) must be parallel to spin quantization axis',ch10,&
4149 : 0 : 'Action: modify spinat(_cart) or spinaxis in your input file '
4150 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4151 : : end if
4152 : : end do
4153 : : end if
4154 : :
4155 [ + + ]: 7013 : if (dt%spinaxis(1)**2 + dt%spinaxis(2)**2 > tol8*tol8 ) then
4156 : : if(all(dt%so_psp(1:dt%ntypat)/=1) .and. &
4157 [ + - - + : 6 : all(abs(dt%hspinfield(:))<tol8) .and. &
+ + + - +
+ + - - +
- - ]
4158 : : all(dt%constraint_kind(1:dt%ntypat)==0)) then
4159 : 0 : ABI_WARNING("Spinaxis is defined but no SOC, hspinfield or cDFT is active. spinaxis will not affect the calculation.")
4160 : : end if
4161 : : end if
4162 : :
4163 : : ! spinmagntarget
4164 [ + + + + ]: 7013 : if(abs(dt%spinmagntarget+99.99d0)>tol8 .and. abs(dt%spinmagntarget)>tol8)then
4165 [ - + ]: 26 : if(nsppol==1)then
4166 : : write(msg, '(a,f8.2,4a)' )&
4167 : 0 : 'spinmagntarget was input as ',dt%spinmagntarget,ch10,&
4168 : 0 : 'When nsppol=1, spinmagntarget is required to be 0.0d0 or the default value.',ch10,&
4169 : 0 : 'Action: modify value spinmagntarget or nsppol in input file.'
4170 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4171 : : end if
4172 [ - + ]: 26 : if(optdriver==RUNL_RESPFN)then
4173 : : write(msg, '(a,f8.2,8a)' )&
4174 : 0 : 'spinmagntarget was input as ',dt%spinmagntarget,ch10,&
4175 : 0 : 'For a response function run, spinmagntarget is required to be 0.0d0 or the default value.',ch10,&
4176 : 0 : 'A spin-polarized response function calculation for a ferromagnetic insulator needs occopt=0, 1 or 2',ch10,&
4177 : 0 : 'the default value of spinmagntarget, and explicit definition of occ. ',ch10,&
4178 : 0 : 'Action: modify spinmagntarget, occopt or nsppol in your input file.'
4179 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4180 : : end if
4181 [ - + ]: 26 : if(dt%prtdos==1)then
4182 : : write(msg, '(a,f8.2,8a)' )&
4183 : 0 : 'spinmagntarget was input as ',dt%spinmagntarget,ch10,&
4184 : 0 : 'When prtdos==1, spinmagntarget is required to be 0.0d0 or the default value.',ch10,&
4185 : 0 : 'A spin-polarized DOS calculation for a ferromagnetic insulator needs occopt=0, 1 or 2',ch10,&
4186 : 0 : 'the default value of spinmagntarget, and explicit definition of occ.',ch10,&
4187 : 0 : 'Action: modify spinmagntarget, occopt or nsppol in your input file.'
4188 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4189 : : end if
4190 : : end if
4191 : : ! If nsppol==2 and spinmagntarget==0.0 , suggest to use anti-ferromagnetic capability of ABINIT.
4192 [ + + + + ]: 7013 : if(nsppol==2.and.abs(dt%spinmagntarget)<tol8)then
4193 : : write(msg,'(a,i3,2a,f7.2,6a)' )&
4194 : 125 : ' This is a calculation with spin-up and spin-down wavefunctions, ... nsppol=',nsppol,ch10,&
4195 : 125 : ' in which the target spin-polarization is zero. ... spinmagntarget=',dt%spinmagntarget,ch10,&
4196 : 125 : ' Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.',ch10,&
4197 : 125 : ' In the former case, it is advantageous to use nsppol=1 and nspden=1,',ch10,&
4198 : 250 : ' while in the latter case, it is advantageous to use nsppol=1 and nspden=2.'
4199 : 125 : call wrtout(iout,msg)
4200 : : end if
4201 : :
4202 : : ! stmbias
4203 : 7013 : cond_string(1)='prtstm' ; cond_values(1)=dt%prtstm
4204 [ + + ]: 7013 : if(dt%prtstm/=0)then
4205 : : ! If non-zero prtstm, stmbias cannot be zero: test is positive or zero
4206 [ + + ]: 3 : if(dt%stmbias>-tol10)then
4207 : : ! Then, enforce positive
4208 : 2 : call chkdpr(1,1,cond_string,cond_values,ierr,'stmbias',dt%stmbias,1,2*tol10,iout)
4209 : : end if
4210 : : else
4211 : 7010 : call chkdpr(1,1,cond_string,cond_values,ierr,'stmbias',dt%stmbias,0,zero,iout)
4212 : : end if
4213 : :
4214 : : ! string_algo
4215 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'string_algo',dt%string_algo,&
4216 [ + + ]: 21039 : 2, [STRING_ALGO_SIMPLIFIED_EQUAL,STRING_ALGO_SIMPLIFIED_ENERGY],iout)
4217 : :
4218 : : ! symafm
4219 [ + + + + ]: 7013 : if(nsppol==1 .and. nspden==2)then
4220 : : ! At least one of the symmetry operations must be antiferromagnetic
4221 [ + + - + ]: 1045 : if(minval(dt%symafm(1:dt%nsym))/=-1)then
4222 : : write(msg, '(5a)' )&
4223 : 0 : 'When nsppol==1 and nspden==2, at least one of the symmetry operations',ch10,&
4224 : 0 : 'must be anti-ferromagnetic (symafm=-1), in order to deduce the spin-down density',ch10,&
4225 : 0 : 'from the spin-up density.'
4226 : 0 : call wrtout(iout,msg)
4227 : 0 : call wrtout(std_out, msg)
4228 : : write(msg, '(7a)' ) &
4229 : 0 : 'However, it is observed that none of the symmetry operations is anti-ferromagnetic.',ch10,&
4230 : 0 : 'Action: Check the atomic positions, the input variables spinat, symrel, tnons, symafm.',ch10,&
4231 : 0 : ' In case your system is not antiferromagnetic (it might be ferrimagnetic ...),',ch10,&
4232 : 0 : ' you must use nsppol=2 with nspden=2 (the latter being the default when nsppol=2).'
4233 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4234 : : end if
4235 : : end if
4236 : :
4237 : : ! symrel and tnons
4238 : : ! Check the point group closure
4239 : 7013 : call sg_multable(dt%nsym,dt%symafm,dt%symrel,ierrgrp, tnons=dt%tnons, tnons_tol=tol5)
4240 [ - + ]: 7013 : if (ierrgrp==1) ierr=ierr+1
4241 : :
4242 : : ! Check the orthogonality of the symmetry operations
4243 : : ! (lengths and absolute values of scalar products should be preserved)
4244 : 7013 : iexit=0
4245 : :
4246 : 7013 : call chkorthsy(gprimd,iexit,dt%nsym,rmet,rprimd,dt%symrel,tol8)
4247 : :
4248 : : ! symchi
4249 [ - + ]: 7013 : if (all(dt%symchi /= [0, 1])) then
4250 : 0 : write(msg, '(a,i0,2a)' )'symchi was input as ',dt%symchi,ch10,'Input value must be 0, 1.'
4251 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4252 : : end if
4253 : :
4254 : : ! symsigma
4255 [ - + ]: 7013 : if (all(dt%symsigma /= [0, 1, -1])) then
4256 : : write(msg, '(a,i0,4a)' )&
4257 : 0 : 'symsigma was input as ',dt%symsigma,ch10,&
4258 : 0 : 'Input value must be 0, 1, or -1.',ch10,&
4259 : 0 : 'Action: modify value of symsigma in input file.'
4260 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4261 : : end if
4262 : :
4263 : : ! MG now it is possible to perform a GW calculation with non-symmorphic operations if required by the user
4264 : : ! tnons
4265 [ + + ]: 7013 : if (dt%symmorphi==0) then
4266 [ - + ]: 101 : if(dt%nbandkss/=0)then
4267 [ # # ]: 0 : do isym=1,dt%nsym
4268 [ # # # # ]: 0 : if(sum(dt%tnons(:,isym)**2)>tol6)then
4269 : : write(msg, '(3a,i3,a,3f8.4,3a)' )&
4270 : 0 : 'When nbandkss/=0, all the components of tnons must be zero.',ch10,&
4271 : 0 : 'However, for the symmetry operation number ',isym,', tnons =',dt%tnons(:,isym),'.',ch10,&
4272 : 0 : 'Action: use the symmetry finder (nsym=0) with symmorphi==0.'
4273 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4274 : : end if
4275 : : end do
4276 : : end if
4277 [ + + ]: 101 : if (ANY(optdriver == [RUNL_SCREENING, RUNL_SIGMA])) then
4278 [ + + ]: 331 : do isym=1,dt%nsym
4279 [ + + - + ]: 1279 : if (sum(dt%tnons(:,isym)**2)>tol6) then
4280 : : write(msg,'(3a,i3,a,3f8.4,3a)')&
4281 : 0 : 'When optdriver==RUNL_SCREENING or RUNL_SIGMA, all the components of tnons must be zero.',ch10,&
4282 : 0 : 'However, for the symmetry operation number ',isym,', tnons =',dt%tnons(:,isym),'.',ch10,&
4283 : 0 : 'Action: use the symmetry finder (nsym=0) with symmorphi==0.'
4284 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4285 : : end if
4286 : : end do
4287 : : end if
4288 : : end if !of symmorphi
4289 : :
4290 : : ! tfkinfunc
4291 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'tfwkinfunc',dt%tfkinfunc,5,(/0,1,2,11,12/),iout)
4292 [ + + ]: 7013 : if(dt%ionmov==4)then
4293 : 6 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
4294 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'tkinfunc',dt%tfkinfunc,1,(/0/),iout)
4295 : : end if
4296 [ + + ]: 7013 : if(dt%tfkinfunc==2)then
4297 : 6 : cond_string(1)='tfkinfunc' ; cond_values(1)=dt%tfkinfunc
4298 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useylm',dt%useylm,1,(/1/),iout)
4299 : 6 : cond_string(1)='prtwf' ; cond_values(1)=dt%prtwf
4300 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtwf',dt%prtwf,1,(/0/),iout)
4301 : : end if
4302 : :
4303 : : ! timdisp
4304 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'timdisp',dt%timdisp,2,(/0,1/),iout)
4305 [ + + ]: 7013 : if(dt%timdisp/=0)then
4306 : 6 : cond_string(1)='timdisp' ; cond_values(1)=dt%timdisp
4307 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
4308 : : end if
4309 : :
4310 : : ! tolmxde
4311 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'tolmxde',dt%tolmxde,1,zero,iout)
4312 : :
4313 : : ! toldff
4314 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'toldff',dt%toldff,1,zero,iout)
4315 : :
4316 : : ! tolimg
4317 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'tolimg',dt%tolimg,1,zero,iout)
4318 : :
4319 : : ! tolrde
4320 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'tolrde',dt%tolrde,1,zero,iout)
4321 : :
4322 : : ! tolrff
4323 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'tolrff',dt%tolrff,1,zero,iout)
4324 : :
4325 : : ! tolwfr
4326 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'tolwfr',dt%tolwfr,1,zero,iout)
4327 : :
4328 : : !! tolwfr
4329 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'toldmag',dt%tolwfr,1,zero,iout)
4330 : :
4331 : : ! tsmear
4332 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'tsmear',dt%tsmear,1,zero,iout)
4333 : : ! Check that tsmear is non-zero positive for metallic occupation functions
4334 [ + + ]: 7013 : if(3<=dt%occopt .and. dt%occopt<=9)then
4335 : 2541 : cond_string(1)='occopt' ; cond_values(1)=dt%occopt
4336 : 2541 : call chkdpr(1,1,cond_string,cond_values,ierr,'tsmear',dt%tsmear,1,tol8,iout)
4337 : : end if
4338 : :
4339 : : ! ucrpa
4340 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ucrpa',dt%ucrpa,5,(/0,1,2,3,4/),iout)
4341 [ - + ]: 7013 : if (dt%ucrpa>=1) then
4342 : 0 : cond_string(1)='ucrpa' ; cond_values(1)=dt%ucrpa
4343 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',dt%nspinor,1,(/1/),iout)
4344 : : end if
4345 : :
4346 : : ! usedmatpu
4347 [ + + + + ]: 7013 : if (usepaw==1.and.dt%usepawu>0) then
4348 : 148 : cond_string(1)='nstep' ; cond_values(1)=dt%nstep
4349 : 148 : call chkint_le(1,1,cond_string,cond_values,ierr,'abs(usedmatpu)',abs(dt%usedmatpu),dt%nstep,iout)
4350 : : ! lpawu must be constant or -1
4351 [ + + ]: 148 : if (dt%usedmatpu/=0) then
4352 [ + + ]: 42 : do itypat=1,dt%ntypat
4353 [ + + + + : 93 : if (dt%lpawu(itypat)/=-1.and.dt%lpawu(itypat)/=maxval(dt%lpawu(:))) then
- + ]
4354 : : write(msg, '(3a)' )&
4355 : 0 : 'When usedmatpu/=0 (use of an initial density matrix for DFT+U),',ch10,&
4356 : 0 : 'lpawu must be equal for all types of atoms on which +U is applied !'
4357 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4358 : : end if
4359 : : end do
4360 : : end if
4361 : : end if
4362 : : !usedmatpu not allowed with experimental usepawu<0
4363 [ + + + + ]: 7013 : if (usepaw==1.and.dt%usepawu<0) then
4364 : 11 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
4365 : 11 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usedmatpu',dt%usedmatpu,1,(/0/),iout)
4366 : : end if
4367 : : !usedmatpu only allowed for GS
4368 [ + + + + : 7013 : if (usepaw==1.and.dt%usedmatpu/=0.and.dt%optdriver/=RUNL_GSTATE) then
- + ]
4369 : 0 : ABI_ERROR_NOSTOP('usedmatpu/=0 is only allowed for Ground-State calculations!', ierr)
4370 : : end if
4371 : :
4372 : : ! usedmft
4373 [ + + ]: 7013 : if (dt%usedmft>0) then
4374 : 47 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
4375 : 47 : call chkint_eq(0,1,cond_string,cond_values,ierr,'usedmft',dt%usedmft,3,(/0,1,10/),iout)
4376 [ + + ]: 47 : if (dt%paral_kgb>0) then
4377 : 4 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
4378 : 4 : call chkint_eq(1,1,cond_string,cond_values,ierr,'npspinor',dt%npspinor,1,(/1/),iout)
4379 : : end if
4380 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,1,(/0/),iout)
4381 : : end if
4382 : :
4383 : : ! useexexch and lexexch
4384 : : ! Local exact-exchange and restrictions
4385 [ + + ]: 7013 : if(dt%useexexch/=0)then
4386 : 1 : cond_string(1)='useexexch' ; cond_values(1)=dt%useexexch
4387 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useexexch',dt%useexexch,1,(/1/),iout)
4388 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepaw',usepaw,1,(/1/),iout)
4389 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pawxcdev',dt%pawxcdev,2,(/1,2/),iout)
4390 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ixc',dt%ixc,2,(/11,23/),iout)
4391 [ + + ]: 3 : do itypat=1,dt%ntypat
4392 : 2 : cond_string(1)='lexexch' ; cond_values(1)=dt%lexexch(itypat)
4393 : 3 : call chkint_eq(1,1,cond_string,cond_values,ierr,'lexexch',dt%lexexch(itypat),5,(/-1,0,1,2,3/),iout)
4394 : : end do
4395 : : end if
4396 : :
4397 : : ! usefock and restrictions
4398 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'usefock',dt%usefock,2,(/0,1/),iout)
4399 : :
4400 [ + + ]: 7013 : if (dt%use_gemm_nonlop == 1) then
4401 [ - + ]: 29 : if (dt%useylm /= 1) then
4402 : 0 : ABI_ERROR_NOSTOP('use_gemm_nonlop requires the input variable "useylm" to be 1',ierr)
4403 : : end if
4404 : : end if
4405 : :
4406 : : ! usekden
4407 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'usekden',dt%usekden,2,(/0,1/),iout)
4408 : : ! The following test is only a way to practically prevent the usage of mGGA with nspden=4 (not allowed yet),
4409 : : ! while allowing to have usekden=1 with nspden=4. Indeed, while mGGA is not allowed for the non-collinear case,
4410 : : ! the computation of the kinetic energy density in the non-collinear spin case is working, and there are tests of this ...
4411 : : ! What should be done: modify the definition of xclevel, to index differently GGAs and mGGAs, etc, and test on xclevel instead of usekden.
4412 [ + + + + ]: 7013 : if(dt%nspden==4 .and. dt%prtkden==0)then
4413 : 176 : cond_string(1)='nspden' ; cond_values(1)=dt%nspden
4414 : 176 : cond_string(1)='prtkden' ; cond_values(2)=dt%prtkden
4415 : 176 : call chkint_eq(1,2,cond_string,cond_values,ierr,'usekden',dt%usekden,1,(/0/),iout)
4416 : : endif
4417 [ + + ]: 7013 : if(dt%usekden==0)then
4418 : 6937 : cond_string(1)='usekden' ; cond_values(1)=dt%usekden
4419 : 6937 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtkden',dt%prtkden,1,(/0/),iout)
4420 [ - + - - ]: 6937 : if(xc_need_kden.and.dt%usekden<1)then
4421 : : write(msg, '(3a)' )&
4422 : 0 : 'The functional is a MGGA using kinetic energy density, but the kinetic energy density',ch10, &
4423 : 0 : 'is not present. Please set "usekden 1" in the input file.'
4424 : 0 : ABI_ERROR(msg)
4425 : : end if
4426 : : else if(dt%usekden/=0)then
4427 : 76 : cond_string(1)='usekden' ; cond_values(1)=dt%usekden
4428 : 76 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usewvl',usewvl,1,(/0/),iout)
4429 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'usepaw',usepaw,1,(/0/),iout)
4430 : 76 : call chkint_eq(1,1,cond_string,cond_values,ierr,'intxc',dt%intxc,1,(/0/),iout)
4431 [ + + ]: 160 : do ipsp=1,npsp
4432 : : ! Check that xccc is zero (NCPP metaGGAs cannot be used at present with non-linear core corrections)
4433 [ + + + + ]: 160 : if (pspheads(ipsp)%xccc/=0.and.usepaw==0) then
4434 : : write(msg, '(5a,i0,3a)' )&
4435 : 5 : 'When usekden/=0, it is not possible to use norm-conserving pseudopotentials',ch10,&
4436 : 5 : 'with a non-linear core correction.',ch10,&
4437 : 5 : 'However, for pseudopotential number ',ipsp,', there is such a core correction.',ch10,&
4438 : 10 : 'Action: either set usekden=0 in input file, or change this pseudopotential file.'
4439 : : !ABI_ERROR_NOSTOP(msg, ierr)
4440 : 5 : ABI_WARNING(msg)
4441 : : end if
4442 : : end do
4443 : : end if
4444 : :
4445 : : ! usepawu and lpawu
4446 : : ! PAW+U and restrictions
4447 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'usepawu',dt%usepawu,11,(/-4,-3,-2,-1,0,1,2,3,4,10,14/),iout)
4448 [ + + ]: 7013 : if(dt%usedmft==1)then
4449 : 47 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
4450 : 47 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepawu',dt%usepawu,2,(/10,14/),iout)
4451 : : end if
4452 [ + + ]: 7013 : if(dt%usedmft==0)then
4453 : 6966 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
4454 : 6966 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepawu',dt%usepawu,9,(/-4,-3,-2,-1,0,1,2,3,4/),iout)
4455 : : end if
4456 [ + + ]: 7013 : if(dt%usepawu/=0)then
4457 : 159 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
4458 : 159 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepaw',dt%usepaw,1,(/1/),iout)
4459 [ + + ]: 404 : do itypat=1,dt%ntypat
4460 : 245 : cond_string(1)='lpawu' ; cond_values(1)=dt%lpawu(itypat)
4461 : 404 : call chkint_eq(1,1,cond_string,cond_values,ierr,'lpawu',dt%lpawu(itypat),5,(/-1,0,1,2,3/),iout)
4462 : : end do
4463 [ + + ]: 159 : if(dt%pawspnorb>0) then
4464 : 30 : write(msg,'(3a)' ) 'DFT+U+SpinOrbit is still on test ',ch10,'(not yet in production)'
4465 : 30 : ABI_WARNING(msg)
4466 : : end if
4467 : : end if
4468 : :
4469 : : ! usepawu and response: q must be zero
4470 [ + + + + ]: 7013 : if(dt%usepawu/=0.and.response==1) then
4471 : 1 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
4472 [ + + ]: 4 : call chkdpr(1,1,cond_string,cond_values,ierr,'norm(qpt)',sum(dt%qptn(:)**2),0,zero,iout)
4473 : : end if
4474 : :
4475 : : ! useexexch AND usepawu
4476 : : ! Restriction when use together
4477 [ + + - + ]: 7013 : if(dt%useexexch/=0.and.dt%usepawu/=0)then
4478 [ # # ]: 0 : do itypat=1,dt%ntypat
4479 [ # # # # : 0 : if (dt%lpawu(itypat)/=dt%lexexch(itypat).and.dt%lpawu(itypat)/=-1.and.dt%lexexch(itypat)/=-1) then
# # ]
4480 : : write(msg, '(5a,i2,3a)' )&
4481 : 0 : 'When PAW+U (usepawu/=0) and local exact-exchange (useexexch/=0)',ch10,&
4482 : 0 : 'are selected together, they must apply on the same',ch10,&
4483 : 0 : 'angular momentum (lpawu/=lexexch forbidden, here for typat=',itypat,') !',ch10,&
4484 : 0 : 'Action: correct your input file.'
4485 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4486 : : end if
4487 : : end do
4488 : : end if
4489 : :
4490 : : ! usedmft/usepawu and lpawu
4491 : : ! Restriction when use together
4492 [ + + + + ]: 7013 : if((dt%usedmft>0.and.dt%usedmft/=10).or.dt%usepawu/=0)then
4493 : 159 : nlpawu=0
4494 [ + + ]: 404 : do itypat=1,dt%ntypat
4495 [ + + ]: 404 : if (dt%lpawu(itypat)/=-1) then
4496 : 171 : nlpawu=nlpawu+1
4497 : : end if
4498 : : end do
4499 [ - + ]: 159 : if(nlpawu==0) then
4500 : : write(msg, '(6a)' )&
4501 : 0 : 'When DFT+U or DFT+DMFT is used',ch10,&
4502 : 0 : 'at least one value of lpawu should be different from -1',ch10,&
4503 : 0 : 'Action: correct your input file.'
4504 : 0 : ABI_ERROR(msg)
4505 : : end if
4506 : : end if
4507 : :
4508 : : ! usepotzero
4509 [ + + ]: 7013 : if(dt%usepotzero/=0)then
4510 [ - + ]: 2 : if(dt%iscf<10) then
4511 : : write(msg, '(3a)' )&
4512 : 0 : 'usepotzero can only be used with density mixing (not implemented yet)',ch10,&
4513 : 0 : 'Action: choose iscf > 10 '
4514 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4515 : : end if
4516 : : end if
4517 : :
4518 : : ! use_rcpaw
4519 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'use_rcpaw',dt%use_rcpaw,2,(/0,1/),iout)
4520 [ + + ]: 7013 : if(dt%use_rcpaw==1) then
4521 : : if((dt%npfft/=1).or.(dt%occopt<3).or.(dt%occopt>8).or.&
4522 : : (dt%stmbias/=zero).or.(dt%spinmagntarget/=-99.99_dp).or.&
4523 : : (dt%usewvl==1).or.(dt%positron/=0).or.(dt%icoulomb/=0).or.(dt%iscf<12).or.&
4524 [ + - + - : 3 : (dt%usepaw/=1).or.(dt%usepawu==1).or.(dt%usedmft==1)) then
+ - + - +
- + - + -
+ - + - +
- + - -
+ ]
4525 : 0 : ABI_ERROR('RCPAW: work in progress')
4526 : : endif
4527 [ + + + - : 6 : if (any(pspheads(1:npsp)%pspcod/=17)) then
- + ]
4528 : : write(msg, '(5a)' )&
4529 : 0 : 'Relaxed-core PAW (use_rcpaw=1) can only be used PAW datasets in XML format.',ch10,&
4530 : 0 : 'However one of your PAW atomic dataset is not in PAW-XML format!',ch10,&
4531 : 0 : 'Action: change your pseudopotential file to a PAW-XML one '
4532 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4533 : : end if
4534 : : endif
4535 : :
4536 : : ! usexcnhat
4537 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'usexcnhat',dt%usexcnhat_orig,3,(/-1,0,1/),iout)
4538 : :
4539 : : ! useylm
4540 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'useylm',dt%useylm,2,(/0,1/),iout)
4541 [ + + ]: 7013 : if (usepaw==1) then
4542 : 1217 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
4543 : 1217 : cond_string(2)='usewvl' ; cond_values(2)=usewvl
4544 [ + - ]: 1217 : if(usewvl==0) then
4545 : 1217 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useylm',dt%useylm,1,(/1/),iout)
4546 : : else
4547 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useylm',dt%useylm,1,(/0/),iout)
4548 : : end if
4549 : : end if
4550 : :
4551 : : ! use_slk
4552 [ + + ]: 7013 : if (dt%paral_kgb==1) then
4553 : 628 : call chkint_eq(0,0,cond_string,cond_values,ierr,'use_slk',dt%use_slk,2,(/0,1/),iout)
4554 : : end if
4555 : :
4556 : : ! use_oldchi
4557 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'use_oldchi',dt%use_oldchi,2,(/0,1/),iout)
4558 : :
4559 : : ! vdw_xc
4560 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'vdw_xc',dt%vdw_xc,9,(/0,1,2,5,6,7,10,11,14/),iout)
4561 [ + + - + : 7013 : if (dt%usepaw==1.and.(.not.(dt%vdw_xc==0.or.dt%vdw_xc==5.or.dt%vdw_xc==6.or.dt%vdw_xc==7))) then
- - - - ]
4562 : 0 : write(msg,'(a,i2,a)')'vdw_xc=',dt%vdw_xc,' is not yet available with Projector Augmented-Wave (PAW) formalism!'
4563 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4564 : : end if
4565 : :
4566 : : ! vdw DFT-D2
4567 [ + + ]: 7013 : if (dt%vdw_xc==5.or.dt%vdw_xc==6.or.dt%vdw_xc==7) then
4568 : : ! Only for GS or RF calculations
4569 [ - + ]: 8 : if(optdriver/=RUNL_GSTATE.and.optdriver/=RUNL_RESPFN) then
4570 : 0 : cond_string(1)='vdw_xc' ; cond_values(1)=dt%vdw_xc
4571 : 0 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',optdriver,2,(/RUNL_GSTATE,RUNL_RESPFN/),iout)
4572 : : end if
4573 : : ! Restriction for DFT-D2
4574 [ + + ]: 8 : if (dt%vdw_xc==5) then
4575 : : ! Only with PBE, BP86 or BLYP GGA XC
4576 : : if(dt%ixc/=11.and.dt%ixc/=-101130.and.dt%ixc/=-130101.and. &
4577 : : dt%ixc/=18.and.dt%ixc/=-106131.and.dt%ixc/=-131106.and. &
4578 : : dt%ixc/=19.and.dt%ixc/=-106132.and.dt%ixc/=-132106.and. &
4579 [ - + - - : 1 : dt%ixc/=-202231.and.dt%ixc/=-231202) then
- - - - -
- - - - -
- - - - -
- ]
4580 : 0 : write(msg,'(6a)') ch10,&
4581 : 0 : 'Van der Waals DFT-D2 correction (vdw_xc=5) only available for the following XC functionals:',ch10,&
4582 : 0 : ' GGA-PBE, GGA-BLYP, GGA-BP86, mGGA-TPSS',ch10,&
4583 : 0 : 'Action: change your pseudopotential file.'
4584 : 0 : call wrtout(std_out,msg)
4585 : 0 : ierr=ierr+1
4586 : : end if
4587 : : ! Only for the first 5 lines of the periodic table
4588 [ + + ]: 2 : do itypat=1,dt%ntypat
4589 [ + - - + ]: 2 : if (dt%znucl(itypat)<0.or.dt%znucl(itypat)>54) then
4590 : 0 : write(msg,'(4a,f5.1,a)') ch10,&
4591 : 0 : ' chkinp: ERROR -',ch10,&
4592 : 0 : ' Van der Waals DFT-D2 correction (vdw_xc=5) not available for atom type Z=',dt%znucl(itypat),' !'
4593 : 0 : call wrtout(std_out,msg)
4594 : 0 : ierr=ierr+1
4595 : : end if
4596 : : end do
4597 : : end if
4598 : : ! Restriction for DFT-D3/DFT-D3(BJ)
4599 [ + + ]: 8 : if (dt%vdw_xc==6.or.dt%vdw_xc==7) then
4600 : : ! Only with PBE, BP86 or BLYP GGA XC
4601 : : if(dt%ixc/=11.and.dt%ixc/=-101130.and.dt%ixc/=-130101.and. &
4602 : : dt%ixc/=18.and.dt%ixc/=-106131.and.dt%ixc/=-131106.and. &
4603 : : dt%ixc/=19.and.dt%ixc/=-106132.and.dt%ixc/=-132106.and. &
4604 : : dt%ixc/=-202231.and.dt%ixc/=-231202.and.&
4605 : : dt%ixc/=14.and.dt%ixc/=-102130.and.dt%ixc/=-130102.and. &
4606 [ - + ]: 7 : dt%ixc/=-170.and.dt%ixc/=41.and.dt%ixc/=-406) then
4607 : : write(msg,'(a,i0,5a)') &
4608 : 0 : 'Van der Waals DFT-D correction (vdw_xc=',dt%vdw_xc,') only available for the following XC functionals:',ch10,&
4609 : 0 : ' GGA-PBE, GGA-BLYP, GGA-BP86, mGGA-TPSS, GGA-RevPBE, PBE0',ch10,&
4610 : 0 : 'Action: change your pseudopotential file.'
4611 : 0 : ABI_CHECK_NOSTOP(.False., msg, ierr)
4612 : : end if
4613 : : ! Only up to chemical species 96
4614 [ + + ]: 16 : do itypat=1,dt%ntypat
4615 [ + - + - ]: 16 : if (dt%znucl(itypat)<0.or.dt%znucl(itypat)>96) then
4616 : : write(msg,'(a,i0,1a,f5.1,a)')&
4617 : 0 : 'Van der Waals DFT-D correction (vdw_xc=',dt%vdw_xc,') not available for atom type Z=',dt%znucl(itypat),' !'
4618 : 9 : ABI_CHECK_NOSTOP(.False., msg, ierr)
4619 : : end if
4620 : : end do
4621 : : end if
4622 : : end if
4623 : :
4624 : : ! wfk_task
4625 [ + + - + ]: 7013 : if (optdriver == RUNL_WFK .and. dt%wfk_task == WFK_TASK_PSEUDOBANDS) then
4626 : 0 : ABI_ERROR_NOSTOP('wfk_task "pseudobands" is not implemented yet.', ierr)
4627 : : end if
4628 : :
4629 : : ! wfoptalg
4630 : : ! Must be greater or equal to 0
4631 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'wfoptalg',dt%wfoptalg,0,iout)
4632 : : ! wfoptalg==0,1,4,10,14,111,112 or 114 if PAW
4633 [ + + ]: 7013 : if (usepaw==1) then
4634 : 1217 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
4635 : 1217 : call chkint_eq(0,1,cond_string,cond_values,ierr,'wfoptalg',dt%wfoptalg,8,(/0,1,4,10,14,111,112,114/),iout)
4636 : : end if
4637 : : ! wfoptalg/=114 if PAW+Fock
4638 [ + + + + ]: 7013 : if (usepaw==1 .and. dt%usefock==1) then
4639 : 15 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
4640 : 15 : cond_string(2)='usefock' ; cond_values(2)=dt%usefock
4641 : 15 : call chkint_ne(1,2,cond_string,cond_values,ierr,'wfoptalg',dt%wfoptalg,1,(/114/),iout)
4642 : : end if
4643 : :
4644 : : ! Check if FFT library supports MPI-FFT.
4645 [ + + - + ]: 7013 : if (dt%npfft > 1 .and..not. fftalg_has_mpi(fftalg)) then
4646 : 0 : write(msg,"(a,i0,a)")"fftalg: ",fftalg," cannot be used in MPI-FFT mode (npfft > 1)"
4647 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4648 : : end if
4649 : :
4650 : : ! Chebyshev and Spectrum Slicing
4651 [ + + + + ]: 7013 : if(dt%wfoptalg == 1 .or. dt%wfoptalg == 111 .or. dt%wfoptalg == 112) then
4652 [ + + - + ]: 225 : if(dt%nspinor > 1 .and. dt%wfoptalg == 1) then
4653 : 0 : msg='Nspinor > 1 not yet compatible with wfoptalg 1. Use chebfi V2 instead (wfoptalg=111).'
4654 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4655 : : end if
4656 [ - + ]: 225 : if(dt%usefock > 0) then
4657 : 0 : ABI_ERROR_NOSTOP('Fock not yet compatible with wfoptalg 1 (use Fock-level parallelism)', ierr)
4658 : : end if
4659 [ + + + + : 1836 : if(dt%wfoptalg==1.and.maxval(abs(dt%istwfk(1:nkpt))) > 2) then
- + ]
4660 : 0 : ABI_ERROR_NOSTOP('Istwfk > 2 not compatible with wfoptalg 1. Use chebfi V2 instead (wfoptalg=111).', ierr)
4661 : : end if
4662 [ - + ]: 225 : if(dt%ecutsm > 0) then
4663 : 0 : ABI_ERROR_NOSTOP('ecutsm > 0 not yet compatible with wfoptalg 1', ierr)
4664 : : end if
4665 : : end if
4666 : :
4667 : : ! np_slk
4668 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'np_slk',dt%np_slk,0,iout)
4669 [ + - + + ]: 7013 : if (dt%np_slk>0 .and. dt%wfoptalg /= 114 ) then
4670 [ + + - + ]: 6548 : if(dt%np_slk <= dt%npfft*dt%npband*dt%npspinor .and. MOD(dt%npfft*dt%npband*dt%npspinor, dt%np_slk) /= 0) then
4671 : 0 : ABI_ERROR_NOSTOP('np_slk must divide npfft*npband*npspinor.',ierr)
4672 : : end if
4673 : : end if
4674 : : ! slk_rankpp
4675 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'slk_rankpp',dt%slk_rankpp,0,iout)
4676 : :
4677 : : ! wtk
4678 : : ! Check that no k point weight is < 0:
4679 [ + + ]: 120763 : do ikpt=1,nkpt
4680 [ - + ]: 120763 : if (dt%wtk(ikpt)< -tiny(0.0_dp) ) then
4681 : : write(msg, '(a,i5,a,1p,e12.4,a,a,a)' )&
4682 : 0 : 'At k point number',ikpt,' wtk=',dt%wtk(ikpt),' <0.',ch10,&
4683 : 0 : 'Action: check wtk in input file. Each wtk must be >=0.'
4684 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4685 : : end if
4686 : : end do
4687 : :
4688 : : ! w90prtunk
4689 : 7013 : call chkint_ge(0,0,cond_string,cond_values,ierr,'w90prtunk',dt%w90prtunk,0,iout)
4690 : :
4691 : : ! xc_denpos
4692 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'xc_denpos',dt%xc_denpos,1,tiny(one),iout)
4693 : :
4694 : : ! xc_taupos
4695 : : ! Allow for negative value of xc_taupos (to deactivate it)
4696 : : ! call chkdpr(0,0,cond_string,cond_values,ierr,'xc_taupos',dt%xc_taupos,1,tiny(one),iout)
4697 : :
4698 : : ! xc_tb09_c
4699 : 7013 : call chkdpr(0,0,cond_string,cond_values,ierr,'xc_tb09_c',dt%xc_tb09_c,1,0.0_dp,iout)
4700 : : !if (dt%xc_tb09_c>99._dp.and.dt%iscf==22) then
4701 : : ! write(msg, '(a,i4,a,i4,a,a,a,a,a,a)' )&
4702 : : !& 'TB09 XC functional with variable c is not compatible with ODA mixing (iscf=22)!'
4703 : : ! ABI_ERROR_NOSTOP(msg,ierr)
4704 : : !end if
4705 : :
4706 : : ! xred
4707 : : ! Check that two atoms are not on top of each other
4708 [ + + ]: 14286 : do iimage=1,dt%nimage
4709 [ + + ]: 14286 : if(natom>1)then
4710 [ - + + - : 17805 : ABI_MALLOC(frac,(3,natom))
+ - - + -
+ ]
4711 [ + + ]: 43331 : do ia=1,natom
4712 : : ! Map reduced coordinate xred(mu,ia) into [0,1)
4713 : 37396 : frac(1,ia)=dt%xred_orig(1,ia,iimage)-aint(dt%xred_orig(1,ia,iimage))+0.5_dp-sign(0.5_dp,dt%xred_orig(1,ia,iimage))
4714 : 37396 : frac(2,ia)=dt%xred_orig(2,ia,iimage)-aint(dt%xred_orig(2,ia,iimage))+0.5_dp-sign(0.5_dp,dt%xred_orig(2,ia,iimage))
4715 : 43331 : frac(3,ia)=dt%xred_orig(3,ia,iimage)-aint(dt%xred_orig(3,ia,iimage))+0.5_dp-sign(0.5_dp,dt%xred_orig(3,ia,iimage))
4716 : : end do
4717 [ + + ]: 37396 : do ia=1,natom-1
4718 [ + + ]: 398471 : do ib=ia+1,natom
4719 : : if (abs(frac(1,ia)-frac(1,ib))<1.0d-6 .and. &
4720 [ + + + + : 361075 : abs(frac(2,ia)-frac(2,ib))<1.0d-6 .and. &
- + ]
4721 : 31461 : abs(frac(3,ia)-frac(3,ib))<1.0d-6 ) then
4722 [ # # ]: 0 : if(iimage>1)then
4723 : 0 : write(msg,'(2a,i5)') ch10,' The following was observed for image=',iimage
4724 : 0 : call wrtout(iout,msg)
4725 : 0 : call wrtout(std_out,msg)
4726 : : end if
4727 : : write(msg, '(a,i0,a,i0,6a)') &
4728 : 0 : 'Atoms number',ia,' and',ib,' are located at the same point',' of the unit cell',ch10,&
4729 : 0 : '(periodic images are taken into account).',ch10,&
4730 : 0 : 'Action: change the coordinate of one of these atoms in the input file.'
4731 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4732 : : end if
4733 : : end do
4734 : : end do
4735 [ - + ]: 5935 : ABI_FREE(frac)
4736 : : end if
4737 : : end do
4738 : :
4739 : : ! znucl
4740 : : ! Check that znucl and znuclpsp agree
4741 [ + + ]: 15708 : do ipsp=1,npsp
4742 [ - + ]: 15708 : if (abs(dt%znucl(ipsp)-pspheads(ipsp)%znuclpsp)> tol12 ) then
4743 : : write(msg, '(a,i0,a,es12.4,a,a,es12.4,2a)' )&
4744 : 0 : 'For pseudopotential ',ipsp,' znucl from user input file= ',dt%znucl(ipsp),ch10,&
4745 : 0 : 'while znucl from pseudopotential file=',pspheads(ipsp)%znuclpsp,ch10,&
4746 : 0 : 'Action: check znucl in input file, or check psp file. They must agree.'
4747 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4748 : : end if
4749 : : end do
4750 : :
4751 : : ! ZORA
4752 : : ! only values of -3,-2,-1,0,1,2,3 are allowed. 0 is the default.
4753 : 7013 : call chkint_eq(0,0,cond_string,cond_values,ierr,'zora',dt%zora,7,(/-3,-2,-1,0,1,2,3/),iout)
4754 [ + + ]: 7013 : if(dt%zora .NE. 0) then
4755 : 16 : cond_string(1)='zora';cond_values(1)=dt%zora
4756 : : ! require PAW
4757 : 16 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepaw',dt%usepaw,1,(/1/),iout)
4758 : : end if
4759 [ + + ]: 7013 : if(dt%zora .NE. 0 .and. dt%zora .NE. 1) then
4760 : 14 : cond_string(1)='zora';cond_values(1)=dt%zora
4761 : : ! require nspinor 2
4762 : 14 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',dt%nspinor,1,(/2/),iout)
4763 : : end if
4764 : :
4765 : : ! bandFFT
4766 [ + + + + ]: 7013 : if(dt%paral_kgb==1.and.dt%optdriver==RUNL_GSTATE) then
4767 : : if (mod(dt%wfoptalg,10) /= 4 .and. mod(dt%wfoptalg,10) /= 2 .and. &
4768 [ + + - + : 592 : mod(dt%wfoptalg,10) /= 1 .and. dt%use_gbt == 0) then
- - ]
4769 : : write(msg,'(a,i0,a,a,a,a)')&
4770 : 0 : & 'The value of wfoptalg is found to be ',dt%wfoptalg,ch10,&
4771 : 0 : & 'This is not allowed in the case of band-FFT parallelization.',ch10,&
4772 : 0 : & 'Action: put wfoptalg = 4, 14 or 112, 114 in your input file'
4773 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4774 : : end if
4775 : : ! Make sure all nband are equal
4776 [ + + + + : 7472 : if (any(dt%nband(1:nkpt*nsppol) /= maxval(dt%nband(1:nkpt*nsppol)) )) then
+ - - + ]
4777 : : write(msg,'(a,a,a)')&
4778 : 0 : 'The number of bands have to remain constant in the case of band-FFT parallelization.',ch10,&
4779 : 0 : 'Action: set all the nbands to the same value in your input file'
4780 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4781 : : end if
4782 [ - + ]: 592 : if (dt%mkmem == 0) then
4783 : : write(msg,'(a,i0,a,a,a,a)')&
4784 : 0 : 'The value of mkmem is found to be ',dt%mkmem,ch10,&
4785 : 0 : 'An out-of-core solution can''t be used in the case of band-FFT parallelization.',ch10,&
4786 : 0 : 'Action: put mkmem = nkpt in your input file'
4787 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4788 : : end if
4789 : : end if
4790 : :
4791 : : ! WVL - wavelets checks and limitations
4792 [ - + ]: 7013 : if(dt%usewvl == 1) then
4793 [ # # ]: 0 : if (dt%wvl_hgrid <= 0) then
4794 : : write(msg,'(a,i0,a,a,a,a)')&
4795 : 0 : 'The value of wvl_hgrid is found to be ',dt%wvl_hgrid,ch10,&
4796 : 0 : 'This value is mandatory and must be positive.',ch10,&
4797 : 0 : 'Action: put wvl_hgrid to a positive value in your input file'
4798 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4799 : : end if
4800 [ # # # # ]: 0 : if (dt%nsym /= 1 .and. dt%icoulomb == 1) then
4801 : : write(msg,'(a,i0,a,a,a,a)')&
4802 : 0 : 'The value of nsym is found to be ',dt%nsym,ch10,&
4803 : 0 : 'No symmetry operations are allowed for isolated systems.',ch10,&
4804 : 0 : 'Action: put nsym = 1 in your input file'
4805 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4806 : : end if
4807 [ # # ]: 0 : if (dt%optstress > 0) then
4808 : : write(msg,'(a,i0,a,a,a,a)')&
4809 : 0 : 'The value of optstress is found to be ', dt%optstress, ch10,&
4810 : 0 : 'There is no stress computation available with the wavelet code.',ch10,&
4811 : 0 : 'Action: put optstress = 0 in your input file'
4812 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4813 : : end if
4814 [ # # ]: 0 : if (usepaw == 1) then
4815 : 0 : ABI_WARNING('WVL+PAW is under development')
4816 : : end if
4817 [ # # ]: 0 : if (dt%nspden > 2) then
4818 : : write(msg,'(a,i0,a,a,a,a)')&
4819 : 0 : 'The value of nspden is found to be ', dt%nspden, ch10, &
4820 : 0 : 'The wavelet computation is not allowed with non-colinear spin.',ch10,&
4821 : 0 : 'Action: put nspden = 1 or 2 in your input file'
4822 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4823 : : end if
4824 [ # # ]: 0 : if (dt%nspden /= dt%nsppol) then
4825 : : write(msg,'(a,i0,2a,i0,2a)')&
4826 : 0 : 'The value of nspden is found to be ', dt%nspden, ch10, &
4827 : 0 : 'and the one of nsppol is found to be ', dt%nsppol, ch10, &
4828 : 0 : 'In wavelet computation, nspden and nsppol must be equal.'
4829 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4830 : : end if
4831 : : ! We check the consistency of occupation, empty bands are not allowed.
4832 [ # # ]: 0 : if (dt%nsppol == 2) then
4833 : 0 : mband = dt%nelect
4834 : : else
4835 : 0 : mband = dt%mband
4836 : : end if
4837 [ # # ]: 0 : do iimage=1,dt%nimage
4838 [ # # ]: 0 : do ii = 1, mband, 1
4839 [ # # # # ]: 0 : if (dt%occ_orig(ii,iimage) < tol8 .and. dt%iscf == 0) then
4840 : : write(msg,'(a,f7.4,6a)')&
4841 : 0 : 'One value of occ is found to be ', dt%occ_orig(ii,iimage), ch10, &
4842 : 0 : 'The direct minimization is not allowed with empty bands.',ch10,&
4843 : 0 : 'Action: use occopt = 1 for automatic band filling or', ch10, &
4844 : 0 : 'change occ value in your input file'
4845 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4846 : : end if
4847 : : end do
4848 : : enddo
4849 [ # # ]: 0 : if (npsp /= dt%ntypat) then
4850 : 0 : write(msg, '(a,a,a,a,I0,a,I0,a,a,a)' ) ch10,&
4851 : 0 : 'consistency checks failed,', ch10, &
4852 : 0 : 'dtset%npsp (', npsp, ') /= dtset%ntypat (', dt%ntypat, ').', ch10, &
4853 : 0 : 'No alchemy pseudo are allowed with wavelets.'
4854 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4855 : : end if
4856 : : end if
4857 : :
4858 : : ! Test on tolerances (similar tests are performed in scprqt, so keep the two versions in synch)
4859 [ + + ]: 7013 : if (any(optdriver == [RUNL_GSTATE, RUNL_RESPFN])) then
4860 : 6400 : ttolwfr=0 ; ttoldff=0 ; ttoldfe=0 ; ttolvrs=0; ttolrff=0; ttoldmag=0
4861 [ + + ]: 6400 : if(abs(dt%tolwfr)>tiny(zero))ttolwfr=1
4862 [ + + ]: 6400 : if(abs(dt%toldff)>tiny(zero))ttoldff=1
4863 [ + + ]: 6400 : if(abs(dt%tolrff)>tiny(zero))ttolrff=1
4864 [ + + ]: 6400 : if(abs(dt%toldfe)>tiny(zero))ttoldfe=1
4865 [ + + ]: 6400 : if(abs(dt%tolvrs)>tiny(zero))ttolvrs=1
4866 [ + + ]: 6400 : if(abs(dt%toldmag)>tiny(zero))ttoldmag=1
4867 : :
4868 : : ! If non-scf calculations, tolwfr must be defined
4869 [ + + + - : 6400 : if(ttolwfr /= 1 .and. ((dt%iscf<0 .and. dt%iscf/=-3) .or. dt%rf2_dkdk/=0 .or. dt%rf2_dkde/=0))then
- + ]
4870 : : write(msg,'(a,a,a,es14.6,a,a)')&
4871 : 0 : 'When iscf < 0 and /= -3, or when rf2_dkdk /= 0 or rf2_dkde /= 0, tolwfr must be strictly',ch10,&
4872 : 0 : 'positive as this is the only convergence criterion that can be used, while it is: ',dt%tolwfr,ch10,&
4873 : 0 : 'Action: use tolwfr in your input file and resubmit the job.'
4874 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4875 : : end if
4876 : : ! toldff only allowed when prtfor==1
4877 : : !if((ttoldff == 1 .or. ttolrff == 1) .and. dt%prtfor==0 )then
4878 : : ! ABI_ERROR_NOSTOP('toldff only allowed when prtfor=1!', ierr)
4879 : : !end if
4880 : :
4881 : : ! If SCF calculations, one and only one of these can differ from zero
4882 [ + + + + : 6400 : if ( (dt%iscf>0 .or. dt%iscf==-3) .and. &
- + - + ]
4883 : : & ( (ttolwfr==1.and.ttoldff+ttoldfe+ttolvrs+ttolrff+ttoldmag>1) .or. (ttolwfr==0.and.ttoldff+ttoldfe+ttolvrs+ttolrff+ttoldmag/=1) ) ) then
4884 : : write(msg,'(6a,es14.6,a,es14.6,a,es14.6,a,a,es14.6,a,es14.6,a,i0,2a)' )&
4885 : 0 : 'For the SCF case, one and only one of the input tolerance criteria ',ch10,&
4886 : 0 : 'toldff, tolrff, toldfe, toldmag or tolvrs ','must differ from zero, while they are',ch10,&
4887 : 0 : 'toldff=',dt%toldff,', tolrff=',dt%tolrff,', toldfe=',dt%toldfe,ch10,&
4888 : 0 : 'toldmag=',dt%toldmag,'and tolvrs=',dt%tolvrs,' for idtset: ', idtset, ch10,&
4889 : 0 : 'Action: change your input file and resubmit the job.'
4890 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4891 : : end if
4892 : :
4893 [ + + - + ]: 6400 : if (ttolwfr==1.and.dt%tolwfr_diago>dt%tolwfr) then
4894 : : write(msg, '(2a,2(a,es14.6),a)' )&
4895 : 0 : ' tolwfr_diago cannot be bigger than tolwfr !',ch10,&
4896 : 0 : ' tolwfr=',dt%tolwfr,' and tolwfr_diago=',dt%tolwfr_diago,&
4897 : 0 : ' Action: change the value of tolwfr or tolwfr_diago in the input file.'
4898 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4899 : : end if
4900 : :
4901 : : end if
4902 : :
4903 [ - + ]: 7013 : if (optdriver == RUNL_GWR) then
4904 : 0 : msg = "G0W0, HDIAGO, HDIAGO_FULL, RPA_ENERGY, EGEW, EGW0, G0EW, G0V, CC4S, CC4S_FULL, CC4S_FROM_WFK, GAMMA_GW, CHI0"
4905 [ # # ]: 0 : if (.not. string_in(dt%gwr_task, msg)) then
4906 : 0 : ABI_ERROR_NOSTOP(sjoin("Invalid gwr_task:`", dt%gwr_task, "`, must be among:", msg), ierr)
4907 : : end if
4908 : : #ifndef HAVE_LINALG_SCALAPACK
4909 : 0 : ABI_ERROR("GWR code requires scalapack library")
4910 : : #endif
4911 : :
4912 : : ! Avoid wasting CPUs if nsppol==2.
4913 : : !if (dt%nsppol == 2 .and. .not. iseven(nproc) .and. nproc > 1) then
4914 : : ! write(msg,'(3a)') "Spin-polarized GW calculations should be run with an even number of processors ",ch10,&
4915 : : ! " for achieving an optimal distribution of memory and CPU load. Please change the number of processors."
4916 : : ! ABI_ERROR_NOSTOP(msg, ierr)
4917 : : !end if
4918 [ # # # # ]: 0 : if (dt%usepaw == 1 .and. .not. string_in(dt%gwr_task, "HDIAGO, HDIAGO_FULL, CC4S, CC4S_FULL, CC4S_FROM_WFK")) then
4919 : 0 : ABI_ERROR_NOSTOP("GWR with PAW not yet implemented", ierr)
4920 : : end if
4921 : : !if (dt%nshiftk /= 1 .or. any(abs(dt%shiftk(:,1)) > tol6)) then
4922 : : ! ABI_ERROR_NOSTOP('GWR requires Gamma-centered k-meshes', ierr)
4923 : : !end if
4924 : : !if (dt%nspinor == 2 .and. .not. string_in(dt%gwr_task, "HDIAGO, HDIAGO_FULL")) then
4925 : : ! ABI_ERROR_NOSTOP('GWR does not support nspinor == 2', ierr)
4926 : : !end if
4927 : : end if
4928 : :
4929 : : ! ===========================================================
4930 : : ! Write COMMENTs if some combination of input vars look weird
4931 : : ! ===========================================================
4932 [ + + + + : 37328 : if (optdriver == RUNL_EPH .and. dt%dipdip /= 0 .and. any(dt%occopt == [3, 4, 5, 6, 7])) then
+ + + - +
+ ]
4933 : 31 : ABI_COMMENT("dipdip can be set to 0 in case of metals whereas dipdip 1 should be used in polar materials.")
4934 : : end if
4935 : :
4936 : : ! Check features that are not compatible with the generalized Bloch theorem.
4937 [ + + ]: 7013 : if (dt%use_gbt /= 0) then
4938 : : ! ABI_CHECK_NOSTOP(optdriver == RUNL_GSTATE, 'GBT can only be used in GS calculations', ierr)
4939 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%usepaw == 0, 'GBT does not support PAW', ierr)
4940 [ - + ]: 14 : if (dt%paral_kgb /= 0) then
4941 [ # # ]: 0 : ABI_CHECK_NOSTOP(dt%use_gbt == 1 .or. dt%use_gbt == 2, 'GBT with paral_kgb currently supports use_gbt 1 (SOC-free) and 2 (PSOC)', ierr)
4942 [ # # ]: 0 : ABI_CHECK_NOSTOP(mpi_enregs(idtset)%nproc_spinor == 1, 'GBT with paral_kgb currently requires npspinor 1', ierr)
4943 [ # # # # ]: 0 : if (mpi_enregs(idtset)%nproc_band > 1 .or. mpi_enregs(idtset)%nproc_fft > 1) then
4944 [ # # ]: 0 : ABI_CHECK_NOSTOP(mod(dt%wfoptalg,10) == 4, 'GBT band/FFT parallelism currently requires wfoptalg 4, 14 or 114', ierr)
4945 : : else
4946 [ # # ]: 0 : ABI_CHECK_NOSTOP(dt%wfoptalg == 0, 'GBT k-point-only parallelism currently requires wfoptalg 0', ierr)
4947 : : end if
4948 : : else
4949 [ - + - - ]: 14 : ABI_CHECK_NOSTOP(dt%wfoptalg == 0 .or. mod(dt%wfoptalg,10) == 4, 'GBT currently supports wfoptalg 0, 4, 14 or 114 without paral_kgb', ierr)
4950 : : end if
4951 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%nsym == 1, 'GBT cannot exploit spatial symmetries, please use nsym 1', ierr)
4952 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%kptopt == 4, 'GBT requires kptopt 4', ierr)
4953 [ + + - + ]: 14 : ABI_CHECK_NOSTOP(dt%use_gbt == 1 .or. dt%useylm == 0, 'GBT with spin-orbit coupling requires useylm 0', ierr)
4954 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%gpu_option == ABI_GPU_DISABLED, 'GBT is not compatible with GPUs', ierr)
4955 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%nspinor == 2, 'GBT requires nspinor 2', ierr)
4956 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%npspinor == 1, 'GBT does not support spinor parallelization, please use npspinor 1', ierr)
4957 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%nspden == 4, 'GBT requires nspden 4', ierr)
4958 [ + + + - : 126 : ABI_CHECK_NOSTOP(all(dt%istwfk(1:nkpt) == 1), 'GBT requires istwfk == 1', ierr)
- + ]
4959 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%usefock == 0, 'GBT with Fock is not coded', ierr)
4960 [ - + ]: 14 : ABI_CHECK_NOSTOP(.not. xc_is_mgga, 'GBT with meta-GGA is not coded', ierr)
4961 : : ! ABI_CHECK_NOSTOP(dt%ionmov == 0, 'GBT and atomic relaxation not tested', ierr)
4962 : : ! ABI_CHECK_NOSTOP(dt%optcell == 0, 'GBT and cell relaxation not coded', ierr)
4963 [ + - + - : 14 : if (all(abs(dt%spinat(1:2, 1:dt%natom)) < tol8)) then
- + - + ]
4964 : 0 : ABI_CHECK_NOSTOP(.False., 'at least one spinat(:,iat) should have non-zero x or y components', ierr)
4965 : : end if
4966 [ + + ]: 14 : if(dt%use_gbt == 1) then
4967 [ + + + - : 20 : ABI_CHECK_NOSTOP(all(dt%so_psp(1:npsp) == 0), 'use_gbt = 1 requires so_psp == 0', ierr)
- + ]
4968 : : end if
4969 [ + + ]: 14 : if(dt%use_gbt == 3 .or. dt%use_gbt == 4) then
4970 [ + + ]: 2 : if (dt%use_gbt == 4) then
4971 : 1 : msg='use_gbt = 4 uses the self-consistent SOC-free GBT Hamiltonian as reference;'
4972 [ + - ]: 1 : msg=trim(msg)//' full SOC is added by post-SCF k-string diagonalization.'
4973 : 1 : ABI_COMMENT(msg)
4974 : : else
4975 : 1 : msg='use_gbt = 3 uses the self-consistent GBT+PSOC Hamiltonian as reference;'
4976 [ + - ]: 1 : msg=trim(msg)//' full-SOC k-string correction is not part of the SCF Hamiltonian.'
4977 : 1 : ABI_COMMENT(msg)
4978 : : end if
4979 [ + - - + : 2 : if (dt%nstep == 0 .and. dt%getwfk == 0 .and. dt%irdwfk == 0 .and. &
- - - - ]
4980 : : & dt%getwfk_filepath == ABI_NOFILE) then
4981 : 0 : write(msg,'(a,i0,a)')'use_gbt = ',dt%use_gbt,&
4982 : 0 : & ' with nstep = 0 is a correction-only restart and requires a reference WFK input.'
4983 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4984 : : end if
4985 [ - + - - : 2 : if (dt%nstep /= 0 .and. &
- - ]
4986 : : & (xmpi_comm_size(mpi_enregs(idtset)%comm_cell) /= 1 .or. dt%mkmem /= nkpt)) then
4987 : 0 : write(msg,'(a,i0,a)')'use_gbt = ',dt%use_gbt,&
4988 : 0 : & ' full-SOC correction during the reference calculation currently requires'
4989 [ # # ]: 0 : msg=trim(msg)//' one MPI rank and mkmem = nkpt.'
4990 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4991 : : end if
4992 [ - + ]: 2 : if (.not. gbt_kmesh_is_closed_q(dt%qgbt, dt%kptns, nkpt)) then
4993 : : write(msg,'(a,3es16.8)')&
4994 : 0 : & 'Full-SOC GBT requires qgbt to map the k-point mesh onto closed k strings; qgbt=',dt%qgbt
4995 [ # # ]: 0 : msg=trim(msg)//' Use a commensurate ngkpt/shiftk so every k+qgbt point is present.'
4996 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4997 : : end if
4998 : : end if
4999 : :
5000 : : ! in calcdenmagsph we wrap the atoms in the first unit cell assuming the magnetization is periodic
5001 : : ! but this is not the case when GBT is used. So make sure all atomic sites are in the first unit cell.
5002 [ - + + - : 42 : ABI_MALLOC(my_xred, (3, dt%natom))
+ - + - -
+ - + ]
5003 [ - + + - : 28 : ABI_MALLOC(xshift, (3, dt%natom))
- + - + ]
5004 [ + + + + ]: 82 : call wrap2_zero_one(dt%xred_orig(:,1:dt%natom,1), my_xred, xshift)
5005 : :
5006 [ + + + + : 82 : if (any(abs(dt%xred_orig(:,1:dt%natom,1) - my_xred) > tol6)) then
+ - - + ]
5007 : 0 : ABI_CHECK_NOSTOP(.False., "GBT requires fractional coordinates to be in the unit cell when computing mx, my!", ierr)
5008 : : end if
5009 : :
5010 [ - + ]: 14 : ABI_FREE(my_xred)
5011 [ - + ]: 14 : ABI_FREE(xshift)
5012 : : end if
5013 : :
5014 : : ! Consistency check for GSTORE input variables.
5015 [ + + - + ]: 7013 : if (dt%gstore_kzone == "ibz" .and. dt%gstore_qzone == "ibz") then
5016 : 0 : ABI_CHECK_NOSTOP(.False., "gstore_kzone and gstore_qzone cannot be both in the 'ibz' ", ierr)
5017 : : end if
5018 [ + + - + ]: 7013 : if (dt%gstore_use_lgk /= 0 .and. dt%gstore_qzone /= "bz") then
5019 : 0 : ABI_CHECK_NOSTOP(.False., "when gstore_use_lgk /= 0, gstore_qzone must be 'bz' ", ierr)
5020 : : end if
5021 [ - + - - ]: 7013 : if (dt%gstore_use_lgq /= 0 .and. dt%gstore_kzone /= "bz") then
5022 : 0 : ABI_CHECK_NOSTOP(.False., "when gstore_use_lgq /= 0, gstore_kzone must be 'bz' ", ierr)
5023 : : end if
5024 [ - + ]: 7013 : if (dt%gstore_sym /= 0 .and. dt%gstore_sym /= 1 .and. dt%gstore_sym /= 2) then
5025 : 0 : ABI_CHECK_NOSTOP(.False., "gstore_sym must be 0, 1, or 2 ", ierr)
5026 : : end if
5027 [ + - - - : 7013 : if (dt%gstore_sym /= 0 .and. .not. (dt%gstore_kzone == "bz" .and. dt%gstore_qzone == "bz")) then
- - ]
5028 : 7013 : ABI_CHECK_NOSTOP(.False., "gstore_sym /= 0 requires gstore_kzone == 'bz' and gstore_qzone == 'bz' ", ierr)
5029 : : end if
5030 : : !if (dt%gstore_sym == 2 .and. dt%gstore_use_lgk == 0) then
5031 : : ! ABI_CHECK_NOSTOP(.False., "gstore_sym == 2 requires gstore_use_lgk == 1 ", ierr)
5032 : : !end if
5033 [ - + - - ]: 7013 : if (dt%gstore_sym /= 0 .and. nspinor == 2) then
5034 : 0 : ABI_CHECK_NOSTOP(.False., "gstore_sym /= 0 is not compatible with nspinor 2 ", ierr)
5035 : : end if
5036 : :
5037 : : ! If molecular dynamics or structural optimization is being done
5038 : : ! (dt%ionmov>0), make sure not all atoms are fixed
5039 : : ! if (dt%ionmov > 0) then
5040 : : ! if (natfix == natom) then
5041 : : ! write(msg, '(a,a,a,a,i4,a,i5,a,a,i5,a,a,a,a,a,a)' ) ch10,&
5042 : : ! & ' setup1: ERROR -',ch10,&
5043 : : ! & ' ionmov is ',dt%ionmov,' and number of fixed atoms is ',natfix,ch10,&
5044 : : ! & ' while number of atoms natom is ',natom,'.',ch10,&
5045 : : ! & ' Thus all atoms are fixed and option ionmov to move atoms',&
5046 : : ! & ' is inconsistent.',ch10,&
5047 : : ! & ' Action: change ionmov or natfix and iatfix in input file and resubmit.'
5048 : : ! call wrtout(std_out,msg)
5049 : : ! ierr = ierr + 1
5050 : : ! end if
5051 : : ! end if
5052 : :
5053 : : ! Should check that the symmetry operations are consistent with iatfixx,
5054 : : ! iatfixy and iatfixz (diagonal symmetry operations)
5055 : :
5056 : : ! Should check values of fftalg
5057 : :
5058 : : ! Must have nqpt=1 for rfphon=1
5059 : :
5060 : : ! Here ends the checking section **************************************
5061 : 7013 : call dt%free()
5062 : 8458 : ierr_dtset(idtset)=ierr
5063 : : end do ! idtset
5064 : :
5065 [ + + - + ]: 9903 : if (maxval(dtsets(:)%usewvl) > 0) then
5066 : 0 : write(msg,'(4a)') ch10,&
5067 : 0 : ' Comparison between wvl_hgrid and ecut',ch10,&
5068 : 0 : ' real-space mesh | eq. Ec around atoms | eq. Ec further from atoms'
5069 : 0 : ABI_COMMENT(msg)
5070 : 0 : wvl_hgrid = zero
5071 : 0 : twvl = .false.
5072 [ # # ]: 0 : do idtset=1,ndtset_alloc
5073 : : ! Give an indication to the equivalent ecut corresponding to given hgrid.
5074 [ # # # # ]: 0 : if (dtsets(idtset)%usewvl == 1 .and. wvl_hgrid /= dtsets(idtset)%wvl_hgrid) then
5075 : : write(msg,'(F11.3,A,F16.1,A,F16.1,A)') &
5076 : 0 : dtsets(idtset)%wvl_hgrid, " bohr |", &
5077 : 0 : two * pi * pi / (dtsets(idtset)%wvl_hgrid ** 2), " Ht | ", &
5078 : 0 : half * pi * pi / (dtsets(idtset)%wvl_hgrid ** 2), " Ht"
5079 : 0 : call wrtout(std_out,msg)
5080 : 0 : wvl_hgrid = dtsets(idtset)%wvl_hgrid
5081 : : end if
5082 [ # # # # : 0 : twvl = twvl .or. (dtsets(idtset)%usewvl == 1 .and. dtsets(idtset)%iomode /= IO_MODE_ETSF)
# # ]
5083 : : end do
5084 [ # # ]: 0 : if (twvl) then
5085 : : write(msg,'(5a)') &
5086 : 0 : 'Restart files from wavelets in non ETSF format does not follow', ch10, &
5087 : 0 : 'the ABINIT standards.', ch10, &
5088 : 0 : 'Set iomode to 3 to use ETSF restart files.'
5089 : 0 : ABI_WARNING(msg)
5090 : : end if
5091 : : end if
5092 : :
5093 : : ! If there was a problem, then stop.
5094 : 1445 : call xmpi_sum(ierr_dtset, comm, mpierr)
5095 [ + + ]: 8458 : ierr=sum(ierr_dtset(1:ndtset_alloc)/mpi_enregs(1:ndtset_alloc)%nproc)
5096 : :
5097 [ - + ]: 1445 : if (ierr==1) then
5098 : 0 : write(msg,'(6a)')ch10,&
5099 : 0 : 'Checking consistency of input data against itself revealed some problem(s).',ch10,&
5100 : 0 : 'So, stopping. The details of the problem(s) are given in the error file or the standard output file (= "log" file).',ch10,&
5101 : 0 : 'In parallel, the details might not even be printed there. Then, try running in sequential to see the details.'
5102 : 0 : call wrtout(iout,msg)
5103 : : write(msg,'(a,i0,5a)')&
5104 : 0 : 'Checking consistency of input data against itself gave ',ierr,' inconsistency.',ch10,&
5105 : 0 : 'The details of the problem can be FOUND ABOVE (or in output or log file).',ch10,&
5106 : 0 : 'In parallel, the details might not even be printed there. Then, try running in sequential to see the details.'
5107 : 0 : ABI_ERROR(msg)
5108 : : end if
5109 [ - + ]: 1445 : if (ierr > 1) then
5110 : : write(msg,'(a,i0,7a)')&
5111 : 0 : 'Checking consistency of input data against itself gave ',ierr,' inconsistencies.',ch10,&
5112 : 0 : 'The details of the problems can be FOUND ABOVE (or in output or log file), in an earlier WARNING.',ch10,&
5113 : 0 : 'In parallel, the details might not even be printed there. Then, try running in sequential to see the details.',ch10,&
5114 : 0 : "Also, try to run abinit in sequential in dry-run mode with e.g., `abinit INPUT -d` to detect problems in the INPUT."
5115 : 0 : ABI_ERROR(msg)
5116 : : end if
5117 : :
5118 [ - + ]: 1445 : ABI_FREE(ierr_dtset)
5119 : :
5120 [ + + - + ]: 1445 : if (ndtset_alloc /= 1 .and. get_timelimit() > zero) then
5121 : 0 : ABI_ERROR("--timelimit option cannot be used when ndtset > 1")
5122 : : end if
5123 : :
5124 : : DBG_EXIT("COLL")
5125 : :
5126 [ - + - + : 2890 : end subroutine chkinp
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ ]
5127 : : !!***
5128 : :
5129 : 2 : logical function gbt_kmesh_is_closed_q(qgbt,kptns,nkpt) result(is_closed)
5130 : :
5131 : : !Arguments ------------------------------------
5132 : : !scalars
5133 : : integer,intent(in) :: nkpt
5134 : : !arrays
5135 : : real(dp),intent(in) :: qgbt(3),kptns(3,nkpt)
5136 : :
5137 : : !Local variables-------------------------------
5138 : : !scalars
5139 : : integer :: g0(3),ikpt,jkpt
5140 : : !arrays
5141 : : real(dp) :: target(3)
5142 : : ! *************************************************************************
5143 : :
5144 : 2 : is_closed=.false.
5145 [ + + ]: 18 : do ikpt=1,nkpt
5146 [ + + ]: 64 : target(:)=kptns(:,ikpt)+qgbt(:)
5147 [ - + ]: 72 : do jkpt=1,nkpt
5148 [ + + ]: 72 : if (isamek(target,kptns(:,jkpt),g0)) exit
5149 : : end do
5150 [ + - ]: 18 : if (jkpt > nkpt) return
5151 : : end do
5152 : 2 : is_closed=.true.
5153 : :
5154 : : end function gbt_kmesh_is_closed_q
5155 : : !!***
5156 : :
5157 : : end module m_chkinp
5158 : : !!***
|
