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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 : 1441 : 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 [ + + + + : 184448 : 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 : 1441 : integer,allocatable :: ierr_dtset(:)
112 : : real(dp) :: gmet(3,3),gprimd(3,3),rmet(3,3),rprimd(3,3)
113 : 1441 : real(dp),allocatable :: frac(:,:),tnons_new(:,:),xred(:,:), my_xred(:,:), xshift(:,:)
114 : : character(len=32) :: cond_string(4)
115 : : character(len=32) :: input_name
116 [ + + ]: 4323 : type(libxc_functional_type) :: xcfunc(2)
117 : : ! *************************************************************************
118 : :
119 : : DBG_ENTER("COLL")
120 : :
121 : 1441 : all_nprocs = xmpi_comm_size(comm)
122 : :
123 : : !Some initialisations
124 [ + + ]: 7205 : cond_string(1:4)='#####'
125 : 1441 : cond_values(1:4)=(/0,0,0,0/)
126 [ - + + - : 4323 : ABI_MALLOC(ierr_dtset,(ndtset_alloc))
+ - + - -
+ - + -
+ ]
127 [ + + ]: 8450 : ierr_dtset=0
128 : :
129 : : !Do loop on idtset (allocate statements are present)
130 [ + + ]: 8450 : do idtset=1,ndtset_alloc
131 [ - + ]: 7009 : if(mpi_enregs(idtset)%me<0) cycle
132 : 7009 : jdtset=dtsets(idtset)%jdtset
133 [ + + ]: 7009 : if(ndtset==0)jdtset=0
134 : 7009 : ierr=0
135 : :
136 [ + + ]: 7009 : if(jdtset/=0)then
137 : 6610 : 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 : 7009 : call wrtout(iout,msg)
142 : 7009 : call wrtout(std_out,msg)
143 : :
144 : : ! Will test directly on the dataset "dt"
145 [ - + - + : 7009 : dt = dtsets(idtset)%copy()
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- + - + ]
146 : :
147 : : ! count nominal valence electrons according to ziontypat
148 : 7009 : zval=zero
149 [ + + ]: 45059 : do iatom=1,dt%natom
150 : 45059 : zval=zval+dt%ziontypat(dt%typat(iatom))
151 : : end do
152 : :
153 : : ! Copy or initialize locally a few input dataset values
154 : 7009 : fftalg =dt%ngfft(7)
155 : 7009 : fftalga =fftalg/100!; fftalgc=mod(fftalg,10)
156 : : nthreads = xomp_get_num_threads(.true.)
157 : 7009 : natom =dt%natom
158 : 7009 : nkpt =dt%nkpt
159 : 7009 : nspden =dt%nspden
160 : 7009 : nspinor =dt%nspinor
161 : 7009 : nsppol =dt%nsppol
162 : 7009 : optdriver=dt%optdriver
163 : 7009 : usepaw =dt%usepaw
164 : 7009 : usewvl =dt%usewvl
165 [ + + ]: 7009 : intimage=1 ; if(dtsets(idtset)%nimage>2)intimage=2
166 [ + + + + ]: 91117 : rprimd(:,:)=dtsets(idtset)%rprimd_orig(:,:,intimage) ! For the purpose of checking symmetries
167 : 7009 : 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 [ + + + + : 7009 : & .or.dt%d3e_pert2_phon/=0.or.dt%d3e_pert3_phon/=0) response=1
+ + + + +
+ + + + +
+ - + - +
+ + - -
+ ]
172 : 7009 : call metric(gmet,gprimd,-1,rmet,rprimd,ucvol)
173 : 7009 : nproc=mpi_enregs(idtset)%nproc
174 : :
175 : : ! Some properties of the XC functional
176 [ + + ]: 7009 : if (dt%ixc>=0) then
177 : 5816 : xc_is_lda=((dt%ixc>=1.and.dt%ixc<=10).or.dt%ixc==50)
178 : 5816 : xc_is_gga=((dt%ixc>=11.and.dt%ixc<=16).or.(dt%ixc>=23.and.dt%ixc<=39))
179 : 5816 : xc_is_mgga=(dt%ixc>=31.and.dt%ixc<=35)
180 : 5816 : xc_is_pot_only=.false.
181 : 5816 : xc_is_hybrid=(dt%ixc==40.or.dt%ixc==41.or.dt%ixc==42)
182 [ + + - + ]: 5816 : 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 : 7009 : 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 [ - + - - ]: 7009 : 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 : 7009 : 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 : 7009 : 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 [ + + ]: 14278 : do iimage=1,dt%nimage
218 [ + + ]: 14278 : 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 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'autoparal',dt%autoparal,5,(/0,1,2,3,4/),iout)
229 [ + + + + : 7009 : 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 [ - + ]: 7009 : 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 : 7009 : 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 [ + + + - ]: 7009 : 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 : 7009 : 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 [ - + ]: 7009 : 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 [ + + ]: 7009 : if(dt%occopt/=1)then
295 : 3003 : cond_string(1)='occopt' ; cond_values(1)=dt%occopt
296 : 3003 : 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 [ + + + + : 48907 : 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 [ + + + + ]: 7009 : 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 [ + + + + : 7009 : 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 : 7009 : 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 [ + + + + : 7009 : 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 [ + + ]: 7009 : 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 [ - + ]: 7009 : 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 [ - + ]: 7009 : 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 [ - + ]: 7009 : 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 [ - + ]: 7009 : 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 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'berrystep',dt%berrystep,1,iout)
409 [ + + ]: 7009 : if(nproc>1)then
410 : 1234 : cond_string(1)='nproc'; cond_values(1)=mpi_enregs(idtset)%nproc
411 : 1234 : 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 : 7009 : 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 [ + + - + ]: 7009 : if(dt%imgmov/=6 .or. (dt%occopt/=0 .and. dt%occopt/=2))then
426 [ + + ]: 14260 : do iimage=1,dt%nimage
427 [ - + ]: 14266 : 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 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'chebfi_oracle',dt%chebfi_oracle,3,(/0,1,2/),iout)
443 [ - + ]: 7009 : 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 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'oracle_factor',dt%oracle_factor,1,tol30,iout)
450 : 7009 : 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 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'oracle_min_occ',dt%oracle_factor,1,tol10,iout)
454 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'oracle_min_occ',dt%oracle_factor,-1,0.99_dp,iout)
455 : :
456 : : ! chkdilatmx
457 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'chkdilatmx',dt%chkdilatmx,2,(/0,1/),iout)
458 : :
459 : : ! chkparal
460 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'chkparal',dt%chkparal,2,(/0,1/),iout)
461 : :
462 : : ! chksymbreak
463 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'chksymbreak',dt%chksymbreak,2,(/0,1/),iout)
464 : :
465 : : ! chksymtnons
466 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'chksymtnons',dt%chksymtnons,4,(/0,1,2,3/),iout)
467 : :
468 [ + + ]: 7009 : if(dt%chksymtnons>0)then
469 : : ! Check the values of tnons
470 [ - + + - : 19455 : ABI_MALLOC(tnons_new,(3,dt%nsym))
+ - + - -
+ - + ]
471 [ - + + - : 19455 : ABI_MALLOC(xred,(3,dt%natom))
+ - + - -
+ - + ]
472 [ + + + + ]: 154349 : 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 : 6485 : fixed_mismatch=fixed_mismatch,mismatch_fft_tnons=mismatch_fft_tnons,tnons_new=tnons_new,tolsym=one)
476 [ - + ]: 6485 : ABI_FREE(tnons_new)
477 : :
478 [ + + ]: 6485 : 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 [ - + ]: 6485 : ABI_FREE(xred)
526 : : end if
527 : :
528 : : ! constraint_kind
529 [ + + ]: 15676 : do itypat=1,dt%ntypat
530 : 8667 : 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 : 8667 : 10,(/0,1,2,3,4,10,11,12,13,14/),iout)
533 : : !Only potential self-consistency is currently allowed with constrained_dft
534 [ + + ]: 8667 : if (dt%iscf>10) then
535 : 1556 : cond_string(1)='itypat';cond_values(1)=itypat
536 : 1556 : cond_string(2)='iscf';cond_values(2)=dt%iscf
537 : 1556 : call chkint_eq(2,2,cond_string,cond_values,ierr,'constraint_kind',dt%constraint_kind(itypat),1,(/0/),iout)
538 : : endif
539 [ + + ]: 8667 : 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 [ + + ]: 8667 : 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 [ + + ]: 15676 : if (dt%chksymtnons==1 .or. dt%chksymtnons==2) then
550 : 7985 : cond_string(1)='itypat';cond_values(1)=itypat
551 : 7985 : cond_string(2)='chksymtnons';cond_values(2)=dt%chksymtnons
552 : 7985 : 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 [ + + ]: 7009 : 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 [ + + - + ]: 7009 : 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 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'d3e_pert1_atpol(1)',dt%d3e_pert1_atpol(1),1,iout)
605 : 7009 : cond_string(1)='natom' ; cond_values(1)=natom
606 : 7009 : 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 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'d3e_pert2_atpol(1)',dt%d3e_pert2_atpol(1),1,iout)
610 : 7009 : cond_string(1)='natom' ; cond_values(1)=natom
611 : 7009 : 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 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'d3e_pert3_atpol(1)',dt%d3e_pert3_atpol(1),1,iout)
615 : 7009 : cond_string(1)='natom' ; cond_values(1)=natom
616 : 7009 : 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 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'d3e_pert1_magat(1)',dt%d3e_pert1_magat(1),1,iout)
620 : 7009 : cond_string(1)='natom' ; cond_values(1)=natom
621 : 7009 : 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 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'d3e_pert2_magat(1)',dt%d3e_pert2_magat(1),1,iout)
625 : 7009 : cond_string(1)='natom' ; cond_values(1)=natom
626 : 7009 : 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 [ + + ]: 7009 : if(dt%iscf>0)then
630 : 6292 : cond_string(1)='iscf';cond_values(1)=dt%iscf
631 : 6292 : call chkint_le(0,1,cond_string,cond_values,ierr,'densfor_pred',dt%densfor_pred,6,iout)
632 : 6292 : call chkint_ge(0,1,cond_string,cond_values,ierr,'densfor_pred',dt%densfor_pred,-6,iout)
633 [ - + - - : 6292 : 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 [ + + ]: 7009 : 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 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'diemac',dt%diemac,1,0.01_dp,iout)
656 : :
657 : : ! dilatmx
658 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'dilatmx',dt%dilatmx,1,zero,iout)
659 [ + + ]: 7009 : if(dt%chkdilatmx==1)then
660 : 6967 : cond_string(1)='chkdilatmx' ; cond_values(1)=dt%chkdilatmx
661 : : ! Checks that presently chkdilatmx is smaller than 1.15
662 : 6967 : call chkdpr(1,1,cond_string,cond_values,ierr,'dilatmx',dt%dilatmx,-1,1.15_dp,iout)
663 : : end if
664 [ + + ]: 7009 : 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 [ + + + + ]: 7009 : 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 [ + + ]: 7009 : if (dt%usepawu>0) then
678 : 144 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
679 : 144 : 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 [ + + ]: 7009 : if (dt%usepawu>0) then
684 : 144 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
685 : 144 : 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 [ + + ]: 7009 : if (dt%usedmft>0.and.dt%usedmft/=10) then
691 : 43 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
692 : 43 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftcheck',dt%dmftcheck,4,(/-1,0,1,2/),iout)
693 [ + + ]: 43 : if(dt%dmftcheck/=-1) then
694 : :
695 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
696 : 42 : call chkint_eq(1,1,cond_string,cond_values,ierr,'occopt',dt%occopt,1,(/3/),iout)
697 : :
698 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
699 : 42 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftbandi',dt%dmftbandi,1,iout)
700 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
701 : 42 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftbandf',dt%dmftbandf,dt%dmftbandi,iout)
702 : :
703 : 42 : cond_string(1)='mband' ; cond_values(1)=dt%mband
704 : 42 : call chkint_le(0,1,cond_string,cond_values,ierr,'dmftbandi',dt%dmftbandi,dt%mband,iout)
705 : 42 : cond_string(1)='mband' ; cond_values(1)=dt%mband
706 : 42 : call chkint_le(0,1,cond_string,cond_values,ierr,'dmftbandf',dt%dmftbandf,dt%mband,iout)
707 : :
708 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
709 : 42 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_entropy',dt%dmft_entropy,0,iout)
710 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
711 : 42 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_iter',dt%dmft_iter,0,iout)
712 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
713 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_kspectralfunc',dt%dmft_kspectralfunc,2,(/0,1/),iout)
714 : :
715 [ + + ]: 42 : 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 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_magnfield',dt%dmft_magnfield,3,(/0,1,2/),iout)
721 : :
722 [ + + ]: 42 : 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 [ + - + - ]: 42 : if(dt%ucrpa==0.and.dt%dmft_solv/=9.and.dt%dmft_solv/=6.and.dt%dmft_solv/=7) then
728 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
729 : 42 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_nwlo',dt%dmft_nwlo,1,iout)
730 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
731 : 42 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_nwli',dt%dmft_nwli,1,iout)
732 : : end if
733 : :
734 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
735 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_read_occnd',dt%dmft_read_occnd,3,(/0,1,2/),iout)
736 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
737 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_occnd_imag',dt%dmft_occnd_imag,2,(/0,1/),iout)
738 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
739 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_prt_maxent',dt%dmft_prt_maxent,2,(/0,1/),iout)
740 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
741 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_prtself',dt%dmft_prtself,2,(/0,1/),iout)
742 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
743 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_prtwan',dt%dmft_prtwan,2,(/0,1/),iout)
744 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
745 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_rslf',dt%dmft_rslf,3,(/-1,0,1/),iout)
746 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
747 : 42 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_fermi_step',dt%dmft_fermi_step,1,zero,iout)
748 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
749 : 42 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_mxsf',dt%dmft_mxsf,1,zero,iout)
750 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
751 : 42 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_mxsf',dt%dmft_mxsf,-1,one,iout)
752 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
753 : 42 : 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 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
755 : 42 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_tolfreq',dt%dmft_tolfreq,-1,0.01_dp,iout)
756 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
757 : 42 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_tollc',dt%dmft_tollc,-1,tol5,iout)
758 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
759 : 42 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_charge_prec',dt%dmft_charge_prec,-1,tol4,iout)
760 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
761 : 42 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_charge_prec',dt%dmft_charge_prec,1,tol20,iout)
762 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
763 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_dc',dt%dmft_dc,6,(/1,2,5,6,7,8/),iout)
764 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
765 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_full_chipsi',dt%dmft_full_chipsi,2,(/0,1/),iout)
766 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
767 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_wanorthnorm',dt%dmft_wanorthnorm,2,(/2,3/),iout)
768 [ + + + + : 42 : 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 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
779 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_t2g',dt%dmft_t2g,2,(/0,1/),iout)
780 : 42 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
781 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_x2my2d',dt%dmft_x2my2d,2,(/0,1/),iout)
782 [ + + + - ]: 42 : 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 : 26 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
784 : 26 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftqmc_l',dt%dmftqmc_l,1,iout)
785 : 26 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
786 : 26 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmftqmc_n',dt%dmftqmc_n,1,one,iout)
787 : 26 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
788 : 26 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftqmc_seed',dt%dmftqmc_seed,0,iout)
789 : 26 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
790 : 26 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftqmc_therm',dt%dmftqmc_therm,1,iout)
791 : : end if
792 : 42 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
793 [ + + ]: 42 : if (dt%usepawu==14) then
794 : 17 : 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 [ - + ]: 42 : 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 [ - + - - ]: 42 : 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 [ - + ]: 42 : if (dt%dmft_solv .eq. 10) then
823 : 0 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
824 : 0 : 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 [ + + ]: 108 : do itypat=1,dt%ntypat
828 [ + + ]: 66 : if (dt%lpawu(itypat)==-1) cycle
829 [ - + - - ]: 84 : 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 [ + + + - ]: 42 : if (dt%dmft_solv>=5.and.dt%dmft_solv/=6.and.dt%dmft_solv/=7) then
842 : 26 : 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 : 26 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_basis',dt%dmftctqmc_basis,4,(/0,1,2,4/),iout)
851 [ - + ]: 26 : 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 : 26 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
857 : 26 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_check',dt%dmftctqmc_check,4,(/0,1,2,3/),iout)
858 : 26 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
859 : 26 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmftctqmc_gmove',dt%dmftctqmc_gmove,0,iout)
860 : 26 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
861 : 26 : 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 [ - + ]: 26 : 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 [ + + ]: 42 : 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 : 42 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
889 : 42 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmftctqmc_localprop',dt%dmftctqmc_localprop,4,(/0,1,2,3/),iout)
890 [ + + ]: 42 : if (dt%dmft_entropy>=1) then
891 : 3 : cond_string(1)='dmft_entropy' ; cond_values(1)=dt%dmft_entropy
892 : 3 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_nlambda',dt%dmft_nlambda,3,iout)
893 : 3 : call chkint_le(0,1,cond_string,cond_values,ierr,'dmft_entropy',dt%dmft_entropy,dt%dmft_nlambda,iout)
894 : 3 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_dc',dt%dmft_dc,1,(/1/),iout)
895 [ - + ]: 3 : if (dt%dmft_solv /= 5) then
896 : : write(msg,'(3a,i3,a,i3,a,i3,a,i3,a)' )&
897 : 0 : 'When dmft_entropy>=1, the impurity solver has to be currently dmft_solv=5:',ch10, &
898 : 0 : 'Action: change your dmft_solv input'
899 : 0 : ABI_ERROR(msg)
900 : : end if
901 : : end if
902 [ - + ]: 42 : if (dt%nspinor==2.and.dt%nspden==1) ABI_ERROR(' nspinor=2, nspden=1 and usedmft=1 is not implemented')
903 [ + + - + ]: 479 : 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")
904 [ + + ]: 134 : do iatom=1,natom
905 : 92 : lpawu = dt%lpawu(dt%typat(iatom))
906 [ + + ]: 92 : if (lpawu==-1) cycle
907 [ + + - + ]: 48 : if (dt%dmft_t2g==1.and.lpawu/=2) ABI_ERROR("lpawu/=2 and dmft_t2g=1 are not compatible")
908 [ - + - - ]: 48 : if (dt%dmft_x2my2d==1.and.lpawu/=2) ABI_ERROR("lpawu/=2 and dmft_x2my2d=1 are not compatible")
909 [ - + - - ]: 48 : if (dt%dmft_dc==7.and.dt%dmft_nominal(iatom)<1) ABI_ERROR("Please set a physical value for nominal occupancies with dmft_nominal")
910 [ - + - - ]: 90 : if (lpawu==0.and.dt%dmft_triqs_basis==4) ABI_ERROR("lpawu must be >0 in order to use JmJ basis")
911 : : end do
912 : : end if
913 : : end if
914 : :
915 : : ! Use of Wannier90 and TRIQS. Could use a new variable name instead. w90dmft?
916 : : #if !defined HAVE_WANNIER90
917 : : if(dt%usedmft==10) then
918 : : write(msg, '(5a)') &
919 : : ' usedmft == 10 is only relevant with Wannier90. This ABINIT was not',ch10,&
920 : : ' compiled with Wannier90.',ch10,&
921 : : ' Action: check compilation options to link Wannier90.'
922 : : ABI_ERROR(msg)
923 : : endif
924 : : #else
925 [ - + ]: 7009 : if(dt%usedmft==10) then
926 [ # # ]: 0 : if(dt%prtwant /=2) then
927 : : write(msg, '(4a,i0,a)' )&
928 : 0 : ' In DMFT with Wannier90 orbital, you have to use the Wannier90 interface,',ch10,&
929 : 0 : ' which requires that you use the prtwant = 2 keyword. It was instead found to be ',ch10,&
930 : 0 : dt%prtwant, '. Please look at the tutorial on Wannier90.'
931 : 0 : ABI_ERROR(msg)
932 : : end if
933 [ # # ]: 0 : if(dt%w90iniprj /=2) then
934 : : write(msg, '(5a,i0,2a)' )&
935 : 0 : ' In DMFT with Wannier90 orbital, the only valid value for w90iniprj is 2,',ch10,&
936 : 0 : ' meaning that the Wannier90 initial projection are defined in a .win file.',ch10,&
937 : 0 : ' For this calculation, it was found to be ', dt%w90iniprj,ch10,&
938 : 0 : ' Action: check the values of w90iniprj and the .win file.'
939 : 0 : ABI_ERROR(msg)
940 : : end if
941 : : endif
942 : : #endif
943 : :
944 : : #if !defined HAVE_TRIQS_INTERNAL && !defined HAVE_TRIQS_v3_2
945 [ - + ]: 7009 : if(dt%dmft_solv>=6.and.dt%dmft_solv<=7) then
946 : : write(msg,'(3a)') &
947 : 0 : & ' dmft_solv=6, or 7 is only relevant if the TRIQS library v3.2>= is linked',ch10,&
948 : 0 : & ' Action: check compilation options'
949 : 0 : ABI_ERROR(msg)
950 : : end if
951 : : #endif
952 : :
953 [ - + ]: 7009 : if(dt%dmft_solv==6.or.dt%dmft_solv==7) then
954 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
955 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_length_cycle',dt%dmft_triqs_length_cycle,1,iout)
956 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
957 : 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)
958 [ # # ]: 0 : if (dt%dmft_triqs_basis == 4) then
959 : 0 : cond_string(1)='dmft_triqs_basis' ; cond_values(1)=dt%dmft_triqs_basis
960 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'nspinor',dt%nspinor,1,(/2/),iout)
961 : : end if
962 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_chiloc',dt%dmft_triqs_chiloc,3,(/0,1,2/),iout)
963 [ # # ]: 0 : if (dt%dmft_triqs_chiloc > 0) then
964 : 0 : cond_string(1)='dmft_triqs_chiloc' ; cond_values(1)=dt%dmft_triqs_chiloc
965 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_chiloc_ins',dt%dmft_triqs_chiloc_ins,1,iout)
966 : : end if
967 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
968 : 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)
969 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
970 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_n_cycles',dt%dmft_triqs_n_cycles,1,iout)
971 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
972 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_n_tau',dt%dmft_triqs_n_tau,1,iout)
973 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
974 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_n_iw',dt%dmft_triqs_n_iw,1,iout)
975 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
976 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_compute_integral',dt%dmft_triqs_compute_integral,2,(/0,1/),iout)
977 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
978 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_prt_entropy',dt%dmft_triqs_prt_entropy,2,(/0,1/),iout)
979 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
980 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_det_init_size',dt%dmft_triqs_det_init_size,1,iout)
981 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
982 : 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)
983 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
984 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_entropy',dt%dmft_triqs_entropy,2,(/0,1/),iout)
985 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
986 : 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)
987 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
988 : 0 : call chkint_ge(0,1,cond_string,cond_values,ierr,'dmft_triqs_loc_n_min',dt%dmft_triqs_loc_n_min,0,iout)
989 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
990 : 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)
991 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
992 : 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)
993 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
994 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_move_double',dt%dmft_triqs_move_double,2,(/0,1/),iout)
995 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
996 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_move_shift',dt%dmft_triqs_move_shift,2,(/0,1/),iout)
997 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
998 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_off_diag',dt%dmft_triqs_off_diag,2,(/0,1/),iout)
999 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1000 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_pauli_prob',dt%dmft_triqs_pauli_prob,1,zero,iout)
1001 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1002 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_pauli_prob',dt%dmft_triqs_pauli_prob,-1,one,iout)
1003 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1004 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_read_ctqmcdata',dt%dmft_triqs_read_ctqmcdata,2,(/0,1/),iout)
1005 : : #if defined HAVE_TRIQS_INTERNAL
1006 : : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1007 : : 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)
1008 : : #endif
1009 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1010 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_time_invariance',dt%dmft_triqs_time_invariance,2,(/0,1/),iout)
1011 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1012 : 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)
1013 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1014 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_det_precision_error',dt%dmft_triqs_det_precision_error,1,zero,iout)
1015 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1016 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_det_precision_warning',dt%dmft_triqs_det_precision_warning,1,zero,iout)
1017 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1018 : 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)
1019 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1020 : 0 : call chkdpr(0,1,cond_string,cond_values,ierr,'dmft_triqs_imag_threshold',dt%dmft_triqs_imag_threshold,1,zero,iout)
1021 [ # # ]: 0 : if (dt%dmft_triqs_time_invariance==1) then
1022 : 0 : cond_string(1)='dmft_triqs_time_invariance' ; cond_values(1)=dt%dmft_triqs_time_invariance
1023 : 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)
1024 : : end if
1025 [ # # ]: 0 : if (dt%dmft_triqs_measure_density_matrix == 1) then
1026 : 0 : cond_string(1)='dmft_triqs_measure_density' ; cond_values(1)=dt%dmft_triqs_measure_density_matrix
1027 : 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)
1028 : : end if
1029 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1030 : 0 : cond_string(2)='dmft_triqs_measure_g_l' ; cond_values(2)=dt%dmft_triqs_measure_g_l
1031 [ # # ]: 0 : if (dt%dmft_triqs_measure_g_l==0) then
1032 : 0 : call chkdpr(0,2,cond_string,cond_values,ierr,'dmft_triqs_dlr_wmax',dt%dmft_triqs_dlr_wmax,1,zero,iout)
1033 : 0 : cond_string(1)='dmft_solv' ; cond_values(1)=dt%dmft_solv
1034 : 0 : cond_string(2)='dmft_triqs_measure_g_l' ; cond_values(2)=dt%dmft_triqs_measure_g_l
1035 : 0 : call chkdpr(0,2,cond_string,cond_values,ierr,'dmft_triqs_dlr_epsilon',dt%dmft_triqs_dlr_epsilon,1,zero,iout)
1036 : : else
1037 : 0 : call chkint_ge(0,2,cond_string,cond_values,ierr,'dmft_triqs_n_l',dt%dmft_triqs_n_l,1,iout)
1038 : : end if
1039 [ # # ]: 0 : if (dt%dmft_triqs_off_diag==1) then
1040 : 0 : cond_string(1)='dmft_triqs_off_diag' ; cond_values(1)=dt%dmft_triqs_off_diag
1041 : 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)
1042 : : end if
1043 [ # # # # ]: 0 : if (dt%dmft_triqs_compute_integral==1.and.dt%dmft_triqs_entropy==1) then
1044 : 0 : cond_string(1)='dmft_triqs_compute_integral' ; cond_values(1)=dt%dmft_triqs_compute_integral
1045 : 0 : cond_string(2)='dmft_triqs_entropy' ; cond_values(2)=dt%dmft_triqs_entropy
1046 : 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)
1047 : 0 : cond_string(1)='dmft_triqs_compute_integral' ; cond_values(1)=dt%dmft_triqs_compute_integral
1048 : 0 : cond_string(2)='dmft_triqs_entropy' ; cond_values(2)=dt%dmft_triqs_entropy
1049 : 0 : call chkint_ge(0,2,cond_string,cond_values,ierr,'dmft_triqs_gaussorder',dt%dmft_triqs_gaussorder,0,iout)
1050 : 0 : cond_string(1)='dmft_triqs_compute_integral' ; cond_values(1)=dt%dmft_triqs_compute_integral
1051 : 0 : cond_string(2)='dmft_triqs_entropy' ; cond_values(2)=dt%dmft_triqs_entropy
1052 : 0 : call chkint_ge(0,2,cond_string,cond_values,ierr,'dmft_triqs_nsubdivisions',dt%dmft_triqs_nsubdivisions,1,iout)
1053 : : end if
1054 [ # # ]: 0 : if (dt%dmft_t2g==1) then
1055 : 0 : cond_string(1)='dmft_t2g' ; cond_values(1)=dt%dmft_t2g
1056 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_basis',dt%dmft_triqs_basis,1,(/0/),iout)
1057 : : end if
1058 [ # # ]: 0 : if (dt%dmft_x2my2d==1) then
1059 : 0 : cond_string(1)='dmft_x2my2d' ; cond_values(1)=dt%dmft_x2my2d
1060 : 0 : call chkint_eq(0,1,cond_string,cond_values,ierr,'dmft_triqs_basis',dt%dmft_triqs_basis,1,(/0/),iout)
1061 : : end if
1062 : : end if
1063 : :
1064 : : ! dosdeltae
1065 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'dosdeltae',dt%dosdeltae,1,0.0_dp,iout)
1066 : :
1067 : : ! dynimage between 0 and 1
1068 [ + + ]: 14299 : maxidyn=maxval(dt%dynimage(:))
1069 [ + + ]: 14299 : minidyn=minval(dt%dynimage(:))
1070 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'dynimage',minidyn,0,iout)
1071 : 7009 : call chkint_le(0,0,cond_string,cond_values,ierr,'dynimage',maxidyn,1,iout)
1072 : :
1073 : : ! ecut
1074 : : ! With planewaves, one must use positive ecut
1075 [ + - ]: 7009 : if(usewvl==0)then
1076 [ - + ]: 7009 : if (dt%ecut < tol2) then
1077 : : write(msg, '(3a)' )&
1078 : 0 : 'The input keyword "ecut" is compulsory !',ch10,&
1079 : 0 : 'Action: add a value for "ecut" in the input file.'
1080 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1081 : : else
1082 : 7009 : cond_string(1)='usewvl' ; cond_values(1)=usewvl
1083 : 7009 : call chkdpr(1,1,cond_string,cond_values,ierr,'ecut',dt%ecut,1,tol8,iout)
1084 : : end if
1085 : : end if
1086 : :
1087 : : ! pawecutdg (placed here to stop before ngfftdg)
1088 [ + + ]: 7009 : if (usepaw==1) then
1089 [ + - ]: 1213 : if(usewvl==0) then
1090 : 1213 : call chkdpr(1,0,cond_string,cond_values,ierr,'pawecutdg',dt%pawecutdg,1,tol8,iout)
1091 : 1213 : cond_string(1)='pawecutdg>=ecut' ; cond_values(1)=0
1092 : 1213 : call chkdpr(1,1,cond_string,cond_values,ierr,'pawecutdg',dt%pawecutdg,1,dt%ecut,iout)
1093 : : else
1094 [ # # ]: 0 : if(dt%pawecutdg > tol8) then
1095 : 0 : ABI_ERROR('In PAW+WVL do not use pawecutdg')
1096 : : end if
1097 : : end if
1098 : : end if
1099 : :
1100 : : ! ecuteps
1101 [ + + ]: 7009 : if (any(optdriver == [RUNL_SCREENING]) )then
1102 : 150 : call chkdpr(0,0,cond_string,cond_values,ierr,'ecuteps',dt%ecuteps,1,0.0_dp,iout)
1103 [ - + ]: 150 : if (dt%ecuteps <= 0) then
1104 : 0 : ABI_ERROR_NOSTOP("ecuteps must be > 0 if optdriver == 3", ierr)
1105 : : end if
1106 [ + + ]: 150 : if(dt%fftgw<20 .and. dt%fftgw/=0)then
1107 [ - + ]: 12 : if(dt%ecutwfn<dt%ecuteps-tol8)then
1108 : : write(msg,'(a,es16.6,a,es16.6,a,6a)')&
1109 : 0 : 'The values of ecutwfn and ecuteps are ', dt%ecutwfn,' and ',dt%ecuteps,ch10,&
1110 : 0 : 'With fftgw lower than 20, one expect ecuteps to be smaller or equal to ecutwfn.',ch10,&
1111 : 0 : 'Indeed, one is wasting memory without gaining CPU time or accuracy.',ch10,&
1112 : 0 : 'Action: use another value of fftgw (e.g. 21), or adjust ecutwfn with ecuteps.'
1113 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1114 : : end if
1115 : : end if
1116 [ - + ]: 150 : if (any(dt%gw_icutcoul == [14, 15, 16])) then
1117 : 0 : msg = "Monte-carlo integration method should not be used when computing the screening. Please change gw_icutcoul."
1118 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1119 : : end if
1120 : : end if
1121 : :
1122 : : ! ecutsigx
1123 : : ! @MG FIXME reinstate this check, after having rewritten FFT treatment in GW
1124 : 7009 : if( ANY( optdriver == [RUNL_SIGMA] ) .and..FALSE.)then
1125 : : call chkdpr(0,0,cond_string,cond_values,ierr,'ecutsigx',dt%ecutsigx,1,0.0_dp,iout)
1126 : : if(dt%fftgw<20)then
1127 : : if(dt%ecutwfn<dt%ecutsigx-tol8)then
1128 : : write(msg,'(a,es16.6,a,es16.6,a,6a)')&
1129 : : 'The values of ecutwfn and ecutsigx are ', dt%ecutwfn,' and ',dt%ecutsigx,ch10,&
1130 : : 'With fftgw lower than 20, one expect ecutsigx to be smaller or equal to ecutwfn.',ch10,&
1131 : : 'Indeed, one is wasting memory without gaining CPU time or accuracy.',ch10,&
1132 : : 'Action: use another value of fftgw (e.g. 21), or adjust ecutwfn with ecutsigx.'
1133 : : ABI_ERROR_NOSTOP(msg, ierr)
1134 : : end if
1135 : : end if
1136 : : end if
1137 : :
1138 [ + + ]: 7009 : if (optdriver == RUNL_BSE) then
1139 : : ! Check for BSE calculations that are not implemented.
1140 [ - + ]: 29 : if (dt%nspinor == 2) then
1141 : 0 : ABI_ERROR_NOSTOP("BSE with nspinor 2 not implemented", ierr)
1142 : : end if
1143 : : end if
1144 : :
1145 : : ! ecutsigx
1146 : :
1147 : : ! Check for GW calculations that are not implemented.
1148 [ + + ]: 7009 : if (ANY(optdriver == [RUNL_SCREENING, RUNL_SIGMA])) then
1149 [ + + ]: 356 : if (dt%nspinor == 2) then
1150 [ - + ]: 9 : if (dt%usepaw == 1) then
1151 : 0 : ABI_ERROR_NOSTOP("GW with PAW and nspinor 2 not implemented", ierr)
1152 : : end if
1153 : : !if (optdriver == RUNL_SCREENING .and. dt%symchi == 1) then
1154 : : ! ABI_ERROR_NOSTOP("Screening with symchi 1 and nspinor 2 not implemented", ierr)
1155 : : !end if
1156 : : !if (optdriver == RUNL_SIGMA .and. dt%symsigma == 1) then
1157 : : ! ABI_ERROR_NOSTOP("Self-energy with symsigma 1 and nspinor 2 not implemented", ierr)
1158 : : !end if
1159 [ - + ]: 7 : if (optdriver == RUNL_SIGMA .and. &
1160 [ + + ]: 9 : any(mod(dt%gwcalctyp, 10) == [SIG_QPGW_PPM, SIG_QPGW_CD])) then
1161 : 0 : ABI_ERROR_NOSTOP("model GW with nspinor 2 are not implemented", ierr)
1162 : : end if
1163 : : !if (optdriver == RUNL_SIGMA .and. mod(dt%gwcalctyp, 100) >= 10) then
1164 : : ! ABI_ERROR_NOSTOP("Self-consistent GW with nspinor == 2 not implemented", ierr)
1165 : : !end if
1166 [ + + + + : 9 : if (optdriver == RUNL_SIGMA .and. dt%symsigma > 0 .and. dt%gwcalctyp >= 20) then
- + ]
1167 : 0 : ABI_ERROR_NOSTOP("gwcalctyp >= 0 requires symsigma == 0 in input. New default in Abinit9 is symsigma 1!", ierr)
1168 : : end if
1169 [ + + + + : 9 : if (optdriver == RUNL_SIGMA .and. dt%symsigma > 0 .and. dt%ucrpa > 0) then
- + ]
1170 : 0 : ABI_ERROR_NOSTOP("ucrpa requires symsigma == 0 in input. New default in Abinit9 is symsigma 1!", ierr)
1171 : : end if
1172 [ - + ]: 9 : if (dt%gwcomp /= 0 .and. dt%gwcomp /= 1) then
1173 : 0 : ABI_ERROR_NOSTOP("gwcomp 2 and -2 with nspinor 2 not implemented (gwcomp 1 is)", ierr)
1174 : : end if
1175 [ + + + - : 9 : if (optdriver == RUNL_SCREENING .and. dt%usepaw == 0 .and. dt%inclvkb /= 0) then
- + ]
1176 : : ! The commutator [Vnl, r] for q --> 0 is coded for nspinor 1 only (add_vnlr_commutator in m_vkbr).
1177 : 0 : ABI_ERROR_NOSTOP("inclvkb /= 0 with nspinor 2 not implemented. Action: set inclvkb 0", ierr)
1178 : : end if
1179 : : end if ! nspinor 2
1180 : :
1181 [ + + + + : 2451 : if (maxval(abs(dt%istwfk(1:nkpt))) > 1 .and. mod(dt%gwcalctyp, 100) >= 20) then
- + ]
1182 : 0 : write(msg, "(3a)")"Self-consistent GW with istwfk > 1 not supported.",ch10, &
1183 : 0 : "Please regenerate your WFK file with istwfk *1"
1184 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1185 : : end if
1186 : :
1187 : : ! Avoid wasting CPUs if nsppol==2.
1188 [ + + + - : 356 : if (dt%nsppol == 2 .and. .not. iseven(nproc) .and. nproc > 1) then
- + ]
1189 : 0 : write(msg,'(3a)') "Spin-polarized GW calculations should be run with an even number of processors ",ch10,&
1190 : 0 : " for achieving an optimal distribution of memory and CPU load. Please change the number of processors."
1191 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1192 : : end if
1193 : : end if
1194 : :
1195 : : ! ecutsm
1196 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'ecutsm',dt%ecutsm,1,0.0_dp,iout)
1197 : :
1198 : : ! With non-zero optcell, one must use non-zero ecutsm
1199 : : !if(dt%optcell/=0 )then
1200 : : ! cond_string(1)='optcell' ; cond_values(1)=dt%optcell
1201 : : ! call chkdpr(1,1,cond_string,cond_values,ierr,'ecutsm',dt%ecutsm,1,tol8,iout)
1202 : : !end if
1203 : : ! At present (v10.2.2), Chebyshev filtering algorithm (wfoptalg=1 or 111) cannot be used with ecutsm>0.
1204 : : ! So we allow ecutsm=0 but with a warning.
1205 [ + + + + : 7009 : if(dt%optcell/=0 .and. dt%ecutsm < tol8 .and. dt%wfoptalg/=1 .and. dt%wfoptalg/=111) then
+ - + + ]
1206 : 3 : write(msg, "(2a)") 'For optcell > 0, it is highly recommended to set ecutsm > 0 to have better precision on stress',&
1207 : 6 : & ' (available only if wfoptalg is neither 1 nor 111).'
1208 : 3 : ABI_WARNING(msg)
1209 : : end if
1210 : :
1211 : : ! ecutwfn <= ecut. This is also needed for the correct evaluation
1212 : : ! of the Kleynman-Bylander form factors as the spline in Psps% is done with ecut
1213 : : ! while we need |q+G| up to ecut. enlargement due to the q is already
1214 : : ! taken into account by enlarging the spline mesh by around 20%.
1215 [ + + ]: 7009 : if ( ANY(optdriver == [RUNL_SCREENING, RUNL_SIGMA, RUNL_BSE]) ) then
1216 : 385 : call chkdpr(0,0,cond_string,cond_values,ierr,'ecutwfn',dt%ecuteps,1,0.0_dp,iout)
1217 [ - + ]: 385 : if(dt%ecut<dt%ecutwfn-tol8)then
1218 : : write(msg,'(a,es16.6,a,es16.6,a,6a)')&
1219 : 0 : 'The values of ecut and ecutwfn are ', dt%ecut,' and ',dt%ecutwfn,ch10,&
1220 : 0 : 'One expects ecutwfn to be smaller or equal to ecut.',ch10,&
1221 : 0 : 'Action: adjust ecutwfn with ecut.'
1222 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1223 : : end if
1224 : : end if
1225 : :
1226 : : ! Check variables used to specify k-points in self-energy.
1227 [ + + + + : 20898 : if (dt%nkptgw /= 0 .and. (any(dt%sigma_erange > tol8 .or. dt%gw_qprange /= 0))) then
+ + + + -
+ ]
1228 : 0 : ABI_ERROR_NOSTOP("nkptw cannot be used with sigma_erange or gw_qprange", ierr)
1229 : : end if
1230 [ + + + + : 21004 : if (any(dt%sigma_erange > tol8) .and. dt%gw_qprange /= 0) then
+ + - + ]
1231 : 0 : ABI_ERROR_NOSTOP("sigma_erange and gw_qprange are mutually exclusive", ierr)
1232 : : end if
1233 [ + + + + : 42027 : if (any(dt%sigma_erange < -tol8) .and. any(dt%sigma_erange > tol8)) then
+ + + + -
+ ]
1234 : 0 : ABI_ERROR_NOSTOP("Found negative sigma_erange entry (metals) with another positive entry (semiconductors)!", ierr)
1235 : : end if
1236 : :
1237 : : ! effmass_free
1238 [ + + + + : 7009 : if(abs(dt%effmass_free-one)>tol8.and.dt%ixc/=31.and.dt%ixc/=35.and.xc_is_mgga)then
+ - - + ]
1239 : : write(msg, '(5a)' )&
1240 : 0 : 'A modified electronic effective mass is not usable with a meta-GGA XC functional!',ch10,&
1241 : 0 : 'Except with some fake metaGGAs (ixc=31 or ixc=35).',ch10,&
1242 : 0 : 'effmass should be included in kinetic energy density (tau).'
1243 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1244 : : end if
1245 : :
1246 : : ! efmas
1247 [ + + ]: 7009 : if(optdriver==RUNL_RESPFN) then !.and.usepaw==1)then
1248 : 721 : cond_string(1)='optdriver' ; cond_values(1)=RUNL_RESPFN
1249 : 721 : cond_string(2)='usepaw' ; cond_values(2)=dt%usepaw !usepaw
1250 : 721 : cond_string(3)='ieig2rf' ; cond_values(3)=dt%ieig2rf
1251 : 721 : cond_string(4)='nsym' ; cond_values(4)=dt%nsym
1252 : 721 : call chkint_eq(1,4,cond_string,cond_values,ierr,'efmas',dt%efmas,2,(/0,1/),iout)
1253 [ + + ]: 721 : if (dt%paral_rf==1) then
1254 : 26 : cond_string(1)='paral_rf' ; cond_values(1)=dt%paral_rf
1255 : 26 : call chkint_eq(1,1,cond_string,cond_values,ierr,'efmas',dt%efmas,1,(/0/),iout)
1256 : : end if
1257 : : end if
1258 : :
1259 [ + + ]: 7009 : if (dt%efmas==1) then
1260 : : ! Consistency check for efmas calculations.
1261 : 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)
1262 : :
1263 : 17 : call chkint_eq(0,0,cond_string,cond_values,ierr,'efmas_deg',dt%efmas_deg,2,[0,1],iout)
1264 : :
1265 : 17 : call chkdpr(0,0,cond_string,cond_values,ierr,'efmas_deg_tol',dt%efmas_deg_tol,1,0.0_dp,iout)
1266 : :
1267 : 17 : call chkint_eq(0,0,cond_string,cond_values,ierr,'efmas_dim',dt%efmas_dim,3,[1,2,3],iout)
1268 : :
1269 : 17 : call chkint_ge(0,0,cond_string,cond_values,ierr,'efmas_n_dirs',dt%efmas_n_dirs,0,iout)
1270 : :
1271 : 17 : call chkint_ge(0,0,cond_string,cond_values,ierr,'efmas_ntheta',dt%efmas_ntheta,1,iout)
1272 : :
1273 [ - + ]: 17 : ABI_CHECK_NOSTOP(all_nprocs == 1, "efmas 1 is not compatible with MPI. Use 1 processor", ierr)
1274 : : end if
1275 : :
1276 : : ! enable_mpi_io
1277 [ + + ]: 7009 : if(dt%iomode==IO_MODE_MPI) then
1278 : 28 : cond_string(1)='iomode' ; cond_values(1)=dt%iomode
1279 : 28 : call chkint_eq(1,1,cond_string,cond_values,ierr,'enable_mpi_io',xmpi_mpiio,1,(/1/),iout)
1280 : : end if
1281 : :
1282 : : ! ========
1283 : : ! eph code
1284 : : ! ========
1285 [ + + ]: 7009 : if (optdriver == RUNL_EPH) then
1286 : 109 : cond_string(1)='optdriver'; cond_values(1)=optdriver
1287 : : call chkint_eq(1,1,cond_string,cond_values,ierr,'eph_task',dt%eph_task, &
1288 : 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)
1289 : :
1290 [ + + + - : 436 : if (any(dt%ddb_ngqpt <= 0)) then
- + ]
1291 : 0 : ABI_ERROR_NOSTOP("ddb_ngqpt must be specified when performing EPH calculations.", ierr)
1292 : : end if
1293 : :
1294 : : ! TODO: Activate this check and update the two EPH tests that started to failed
1295 : : ! We need "enough" valence states to compute the mu(T) in semiconductors
1296 : : if ((dt%nsppol == 1 .and. dt%nspinor == 1 .and. dt%nband(1) <= zval/two) .or. &
1297 [ + - + - : 109 : (dt%nsppol == 2 .and. dt%nband(1) <= zval) .or. & ! Magnetic semiconductors are not easy to predict!
+ + - + -
- - + -
- ]
1298 : : (dt%nspinor == 2 .and. dt%nband(1) <= zval)) then
1299 : : !ABI_ERROR_NOSTOP("Please add enough conduction bands (including degenerate states) to compute the Fermi level.", ierr)
1300 : 3 : ABI_WARNING("Please add enough conduction bands (including degenerate states) to compute the Fermi level.")
1301 : : end if
1302 : :
1303 [ + + - + ]: 109 : if (dt%eph_task == 1 .and. dt%ph_nqpath <= 0) then
1304 : 0 : ABI_ERROR("When eph_task == 1, the q-path for the linewidth must be specified via ph_nqpath and ph_qpath")
1305 : : end if
1306 [ + + - + ]: 109 : if (dt%eph_task == 1 .and. dt%nshiftk <= 0) then
1307 : 0 : ABI_ERROR_NOSTOP('phgamma does not work with multiple k-shifts', ierr)
1308 : : end if
1309 [ + + - + ]: 109 : if (dt%eph_task == 1 .and. .not. isdiagmat(dt%kptrlatt)) then
1310 : 0 : ABI_ERROR_NOSTOP("kptrlatt must be diagonal in phgamma.", ierr)
1311 : : end if
1312 : : if (dt%eph_task == 2 .and. dt%irdwfk == 0 .and. &
1313 [ + + + - : 109 : dt%getwfk == 0 .and. dt%getwfk_filepath == ABI_NOFILE) then
- + - - ]
1314 : 0 : ABI_ERROR_NOSTOP('Neither getwfk, irdwfk, getwfk_filepath were given in order to compute the gkk', ierr)
1315 : : end if
1316 [ + + ]: 109 : if (any(dt%eph_task == [-5])) then
1317 [ - + ]: 1 : ABI_CHECK(dt%ph_nqpath > 0, "ph_nqpath must be specified when eph_task == -5")
1318 : : end if
1319 : :
1320 [ + + ]: 109 : if (any(dt%eph_task == [18])) then
1321 [ - + ]: 2 : if (dt%tolwfr == zero) then
1322 : 0 : ABI_ERROR_NOSTOP("tolwfr must be specified when eph_stern /= 0", ierr)
1323 : : end if
1324 [ + + ]: 2 : if (dt%eph_fix_korq == "k") then
1325 [ - + ]: 1 : ABI_CHECK(dt%ph_nqpath > 0, "ph_nqpath must be specified when elh_fix_kord = 'k' with eph_task == -5")
1326 : : end if
1327 [ + + ]: 2 : if (dt%eph_fix_korq == "q") then
1328 [ - + ]: 1 : ABI_CHECK(dt%nkpath > 0, "nkpath and kptbounds must be specified when eph_fix_kord = 'q' with eph_task == -5")
1329 [ - + ]: 1 : ABI_CHECK(allocated(dt%kptbounds), "kptbounds must be specified when eph_fix_kord = 'q' with eph_task == -5")
1330 : : end if
1331 : : end if
1332 : :
1333 [ + + ]: 109 : if (dt%eph_task == 13) then
1334 : 9 : msg = "electron, hole"
1335 [ - + ]: 9 : if (.not. string_in(dt%vpq_pkind, msg)) then
1336 : 0 : ABI_ERROR_NOSTOP(sjoin("Invalid vpq_pkind: `", dt%vpq_pkind, "`, must be among:", msg), ierr)
1337 : : end if
1338 : 9 : msg = "polaron, hopping, debug_dw"
1339 [ - + ]: 9 : if (.not. string_in(dt%vpq_mode, msg)) then
1340 : 0 : ABI_ERROR_NOSTOP(sjoin("Invalid vpq_mode: `", dt%vpq_mode, "`, must be among:", msg), ierr)
1341 : : end if
1342 [ - + - - : 9 : if (dt%vpq_aseed == "localize" .and. (dt%vpq_atloc < 1 .or. dt%vpq_atloc > dt%natom)) then
- - ]
1343 : 0 : ABI_ERROR_NOSTOP(sjoin("vpq_atloc must be from 1 to natom if vpq_aseed = `", dt%vpq_aseed, "`"), ierr)
1344 : : end if
1345 : : end if
1346 : : !if (dt%eph_task == -4 .and. dt%occopt /= 3) then
1347 : : ! ABI_ERROR_NOSTOP("eph_task -4 requires occopt 3 in the input file (Fermi-Dirac with physical Temperature!", ierr)
1348 : : !end if
1349 [ + + - + ]: 109 : if (dt%eph_fermie /= zero .and. nint(dt%tmesh(3)) /= 1) then
1350 : 0 : ABI_ERROR_NOSTOP("eph_fermie does not support multiple temperatures in tmesh !", ierr)
1351 : : end if
1352 [ + + - + ]: 109 : if (dt%eph_fermie /= zero .and. dt%eph_extrael /= zero) then
1353 : 0 : ABI_ERROR_NOSTOP("eph_fermie and (eph_extrael|eph_doping) are mutually exclusive", ierr)
1354 : : end if
1355 : :
1356 : 109 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
1357 : 109 : call chkint_eq(1,1,cond_string,cond_values,ierr,'eph_frohlichm',dt%eph_frohlichm,2,[0,1],iout)
1358 : :
1359 [ + + ]: 109 : if (dt%eph_stern /= 0) then
1360 : : ! Check requirements for Sternheimer.
1361 [ - + ]: 25 : if (dt%tolwfr == zero) then
1362 : 0 : ABI_ERROR_NOSTOP("tolwfr must be specified when eph_stern /= 0", ierr)
1363 : : end if
1364 [ - + ]: 25 : if (dt%getpot_filepath == ABI_NOFILE) then
1365 : 0 : ABI_ERROR_NOSTOP("getpot_filepath is required when eph_stern /= 0", ierr)
1366 : : end if
1367 [ + - - + : 25 : if (all(dt%sigma_bsum_range /= 0)) then
- + ]
1368 : 0 : ABI_ERROR_NOSTOP("sigma_bsum_range cannot be used when eph_stern /= 0", ierr)
1369 : : end if
1370 : : end if
1371 : :
1372 [ + + + + : 418 : if (dt%ibte_prep /= 0 .and. any(dt%sigma_ngkpt /= 0)) then
+ + - + ]
1373 : 0 : ABI_ERROR_NOSTOP("sigma_ngkpt cannot be used to downsample the k-mesh when ibte_prep is used.", ierr)
1374 : : end if
1375 : :
1376 : : ! Additional checks for GWPT
1377 [ + + ]: 109 : if (dt%eph_task == 17) then
1378 : 3 : call chkdpr(0,0,cond_string,cond_values,ierr,'ecuteps',dt%ecuteps,1,0.0_dp,iout)
1379 [ - + ]: 3 : if (dt%ecuteps <= 0) then
1380 : 0 : ABI_ERROR_NOSTOP("ecuteps must be specified if GWPT is activated", ierr)
1381 : : end if
1382 [ - + ]: 3 : if (dt%ecutsigx <= 0) then
1383 : 0 : ABI_ERROR_NOSTOP("ecutsigx must be specified if GWPT is activated", ierr)
1384 : : end if
1385 [ - + ]: 3 : if (any(dt%ppmodel == [3, 4])) then
1386 : 0 : ABI_ERROR_NOSTOP("GWPT does not support ppmodel 3 or 4", ierr)
1387 : : end if
1388 : : end if
1389 : :
1390 [ + + ]: 109 : if (dt%eph_task == 18) then
1391 : : ! Compute e-ph matrix elements along q-path.
1392 [ - + ]: 2 : if (dt%nbdbuf == 0) then
1393 : 0 : msg = "nbdbuf > 0 is required for NSCF. Adjust nband and nbdbuf to converge only the bands of interests"
1394 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1395 : : end if
1396 : : end if
1397 : :
1398 : : end if ! RUNL_EPH
1399 : :
1400 [ + + + - : 42054 : if (any(dt%eph_np_pqbks /= 0)) then
- + ]
1401 : : ! Perform basic consistency check for MPI grid.
1402 : : ! (q-points and k-points will be computed at runtime so cannot perform checks at this level.
1403 [ # # # # ]: 0 : if (product(dt%eph_np_pqbks) /= all_nprocs) then
1404 : : write(msg, "(a,i0,3a, 6(a,1x,i0))") &
1405 : 0 : "Cannot create 5d Cartesian grid with nprocs: ", all_nprocs, ch10, &
1406 : 0 : "Idle processes are not supported. The product of the `nproc_*` vars should be equal to nproc.", ch10, &
1407 : 0 : "nprocs_pert (", dt%eph_np_pqbks(1), ") x nprocs_qpt (", dt%eph_np_pqbks(2), &
1408 : 0 : ") x nprocs_bsum (", dt%eph_np_pqbks(3), ") x nprocs_kcalc (", dt%eph_np_pqbks(4), &
1409 : 0 : ") x nprocs_spin (", dt%eph_np_pqbks(5), ") != ", all_nprocs
1410 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1411 : : end if
1412 : :
1413 : : ! Check spin
1414 [ # # ]: 0 : if (all(dt%eph_np_pqbks(5) /= [0, 1])) then
1415 [ # # ]: 0 : if (dt%nspinor == 2) then
1416 : 0 : ABI_ERROR_NOSTOP("Spin parallelism cannot be used when nspinor == 2", ierr)
1417 [ # # # # ]: 0 : else if (dt%nspinor == 1 .and. dt%eph_np_pqbks(5) > dt%nsppol) then
1418 : 0 : ABI_ERROR_NOSTOP("nproc for spin parallelism cannot be greater than nsppol", ierr)
1419 : : end if
1420 : : end if
1421 : :
1422 [ # # # # ]: 0 : if (dt%eph_np_pqbks(1) /= 0 .and. dt%eph_np_pqbks(1) > 3 * dt%natom ) then
1423 : 0 : ABI_ERROR_NOSTOP("nproc for pert parallelism cannot be greater than 3 * natom", ierr)
1424 : : end if
1425 : :
1426 [ # # ]: 0 : if (mod(3 * dt%natom, dt%eph_np_pqbks(1)) /= 0) then
1427 : 0 : ABI_ERROR_NOSTOP("nproc for pert parallelism must divide 3 * natom.", ierr)
1428 : : end if
1429 : :
1430 : : #ifndef HAVE_NETCDF_MPI
1431 : : if (abs(dt%eph_task) == 4 .and. (dt%eph_np_pqbks(4) /= 1 .or. dt%eph_np_pqbks(5) /= 1)) then
1432 : : ABI_ERROR_NOSTOP("k-point and/or spin parallelism in EPH code requires Netcdf4 with MPI-IO support!", ierr)
1433 : : end if
1434 : : #endif
1435 : : end if
1436 : :
1437 : : ! exchmix
1438 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'exchmix',dt%exchmix,1,0.0_dp,iout)
1439 : :
1440 : : ! extrapwf
1441 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'extrapwf',dt%extrapwf,3, [0,1,2], iout)
1442 [ + + - + ]: 7009 : if (dt%extrapwf>0.and.dt%densfor_pred<5) then
1443 : : write(msg,'(3a)')&
1444 : 0 : 'extrapwf keyword (extrapolation of WF) is only compatible with',ch10,&
1445 : 0 : 'densfor_pred=5 or 6; please change densfor_pred value.'
1446 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
1447 : : ! MT oct 14: Should use chkint_eq but the msg is not clear enough
1448 : : end if
1449 : :
1450 : : ! expert_user
1451 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'expert_user',dt%expert_user,4, [0,1,2,3],iout)
1452 : :
1453 : : ! fermie_nest
1454 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'fermie_nest',dt%fermie_nest,1,0.0_dp,iout)
1455 : :
1456 : : ! ffnl_lw
1457 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ffnl_lw',dt%ffnl_lw,2,(/0,1/),iout)
1458 : :
1459 : : ! fftgw
1460 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'fftgw',dt%fftgw,8, [00,01,10,11,20,21,30,31],iout)
1461 : :
1462 : : ! fockoptmix
1463 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'fockoptmix',&
1464 : 7009 : dt%fockoptmix,12,[0,1,11,201,211,301,401,501,601,701,801,901],iout)
1465 : :
1466 [ + + ]: 7009 : if (dt%paral_kgb/=0) then
1467 : 628 : cond_string(1)='paral_kgb' ; cond_values(1)=dt%paral_kgb
1468 : : ! Make sure that dt%fockoptmix is 0, 1 or 11 (wfmixalg==0)
1469 : 628 : call chkint_eq(1,1,cond_string,cond_values,ierr,'fockoptmix',dt%fockoptmix,3,(/0,1,11/),iout)
1470 : : end if
1471 : :
1472 : : ! fock_icutcoul ! FBruneval: I have forbidden values 1, 2, 4 since they are buggy
1473 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'fock_icutcoul',dt%fock_icutcoul,3,[0,3,5],iout)
1474 : :
1475 : : ! frzfermi
1476 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'frzfermi',dt%frzfermi,2,[0,1],iout)
1477 : :
1478 : : ! fxcartfactor
1479 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'fxcartfactor',dt%fxcartfactor,1,zero,iout)
1480 : :
1481 : : ! ga_algor
1482 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ga_algor',dt%ga_algor,3,[1,2,3],iout)
1483 : :
1484 : : ! ga_fitness
1485 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ga_fitness',dt%ga_fitness,3,[1,2,3],iout)
1486 : :
1487 : : ! ga_opt_percent
1488 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'ga_opt_percent',dt%ga_opt_percent,1,tol8,iout)
1489 : :
1490 : : ! getxred
1491 [ + + ]: 7009 : if(dt%getxcart/=0)then
1492 : 30 : cond_string(1)='getxcart' ; cond_values(1)=dt%getxcart
1493 : : ! Make sure that dt%getxred is 0. NB: this has already been checked elsewhere:
1494 : : ! that only one of xred xcart xrandom getxred getxcart are set
1495 : 30 : call chkint_eq(1,1,cond_string,cond_values,ierr,'getxred',dt%getxred,1,[0],iout)
1496 : : end if
1497 : :
1498 : : ! goprecon
1499 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'goprecon',dt%goprecon,4,[0,1,2,3],iout)
1500 : :
1501 : : ! gpu_devices
1502 [ - + ]: 7009 : if (dt%gpu_option/=ABI_GPU_DISABLED) then
1503 [ # # # # : 0 : if (all(gpu_devices(:)==-2)) then
# # ]
1504 [ # # ]: 0 : gpu_devices(:)=dt%gpu_devices(:)
1505 [ # # # # : 0 : else if (any(dt%gpu_devices(:)/=gpu_devices(:))) then
# # ]
1506 : : write(msg,'(3a)')&
1507 : 0 : 'GPU device(s) selection cannot be different from one dataset to another!',ch10,&
1508 : 0 : 'Action: change gpu_devices in input file.'
1509 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1510 : : end if
1511 : : end if
1512 : :
1513 : : ! gpu_nfft_blocks
1514 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gpu_nfft_blocks',dt%gpu_nfft_blocks,0,iout)
1515 [ + - - + ]: 7009 : if (dt%gpu_option/=ABI_GPU_OPENMP .and. dt%gpu_nfft_blocks/=0) then
1516 : 0 : ABI_WARNING('gpu_nfft_blocks is ignored outside of OpenMP GPU (gpu_option 2)!')
1517 : : end if
1518 : :
1519 : : ! gpu_kokkos_nthrd
1520 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gpu_kokkos_nthrd',dt%gpu_kokkos_nthrd,1,iout)
1521 : :
1522 : : ! gpu_nl_distrib
1523 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gpu_nl_distrib',dt%gpu_nl_distrib,2,(/0,1/),iout)
1524 [ + - - + ]: 7009 : if (dt%gpu_option/=ABI_GPU_OPENMP .and. dt%gpu_nl_distrib==1) then
1525 : 0 : ABI_WARNING('gpu_nl_distrib is ignored outside of OpenMP GPU (gpu_option 2)!')
1526 : : end if
1527 : :
1528 : : ! gpu_nl_splitsize
1529 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gpu_nl_splitsize',dt%gpu_nl_splitsize,0,iout)
1530 [ + - - + ]: 7009 : if (dt%gpu_option/=ABI_GPU_OPENMP .and. dt%gpu_nl_splitsize/=0) then
1531 : 0 : ABI_WARNING('gpu_nl_splitsize is ignored outside of OpenMP GPU (gpu_option 2)!')
1532 : : end if
1533 : :
1534 : : ! gpu_option
1535 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'gpu_option',dt%gpu_option,4, &
1536 : 7009 : & (/ABI_GPU_DISABLED,ABI_GPU_LEGACY,ABI_GPU_OPENMP,ABI_GPU_KOKKOS/),iout)
1537 [ - + ]: 7009 : if (dt%gpu_option/=ABI_GPU_DISABLED) then
1538 : : ! if (dt%nspinor==2) then
1539 : : ! write(msg,'(3a)')&
1540 : : !& 'Use of GPU is not allowed when nspinor==2 !',ch10,&
1541 : : !& 'Action: impose gpu_option=0 in your input file.'
1542 : : ! ABI_ERROR_NOSTOP(msg, ierr)
1543 : : ! end if
1544 : : ! if (dt%optdriver==RUNL_GSTATE.and.mod(dt%wfoptalg,10)/=4) then
1545 : : ! write(msg,'(6a)') ch10,&
1546 : : ! & ' chkinp: ERROR -',ch10,&
1547 : : ! & ' When GPU is in use (gpu_option>0), wfoptalg must be 4 or 14 !',ch10,&
1548 : : ! & ' Action: change wfoptalg in your input file.'
1549 : : ! call wrtout(std_out,msg)
1550 : : ! ierr=ierr+1
1551 : : ! end if
1552 [ # # # # ]: 0 : if (dt%useylm == 0 .and. dt%optdriver /= RUNL_GWR) then
1553 : : write(msg,'(3a)')&
1554 : 0 : 'Use of GPU is not allowed when useylm==0 !',ch10,&
1555 : 0 : 'Action: impose useylm=1 in your input file.'
1556 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1557 : : end if
1558 [ # # ]: 0 : if (dt%tfkinfunc>0) then
1559 : : write(msg,'(5a)')&
1560 : 0 : 'gpu_option/=0 (use of GPU) is not allowed when tfkinfunc>0 !',ch10,&
1561 : 0 : 'Action: suppress gpu_option from your input file',ch10,&
1562 : 0 : ' (GPU will be used but with another mechanism)'
1563 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1564 : : end if
1565 [ # # # # : 0 : if (dt%ngfft(4)/=dt%ngfft(1).or.dt%ngfft(5)/=dt%ngfft(2).or.dt%ngfft(6)/=dt%ngfft(3)) then
# # ]
1566 : : write(msg,'(3a)')&
1567 : 0 : 'When GPU is in use (gpu_option/=0), ngfft(4:6) must be equal to ngfft(1:3) !',ch10,&
1568 : 0 : 'Action: suppress ngfft in input file or change it.'
1569 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1570 : : end if
1571 : : #ifndef HAVE_GPU
1572 : 0 : write(msg,'(6a)') ch10,&
1573 : 0 : ' invars0: ERROR -',ch10,&
1574 : 0 : ' Input variable gpu_option is on but abinit hasn''t been built with GPU mode enabled !',ch10,&
1575 : 0 : ' Action: suppress the input variable gpu_option or re-compile ABINIT with GPU enabled.'
1576 : 0 : call wrtout(std_out,msg)
1577 : 0 : ierr=ierr+1
1578 : : #endif
1579 : : !#ifndef HAVE_GPU_CUDA_DP
1580 : : ! write(msg,'(10a)') ch10,&
1581 : : !& ' invars0: ERROR -',ch10,&
1582 : : !& ' Input variable gpu_option is on but abinit hasn''t been built',ch10,&
1583 : : !& ' with GPU mode in DOUBLE PRECISION enabled !',ch10,&
1584 : : !& ' Action: suppress input variable gpu_option',ch10,&
1585 : : !& ' or re-compile ABINIT with double precision GPU enabled.'
1586 : : ! call wrtout(std_out,msg)
1587 : : ! ierr=ierr+1
1588 : : !#endif
1589 : : end if
1590 : :
1591 : : ! gpu_thread_limit
1592 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gpu_thread_limit',dt%gpu_thread_limit,0,iout)
1593 : :
1594 : : ! RT-TDDFT
1595 [ + + ]: 7009 : if (dt%optdriver == RUNL_RTTDDFT) then
1596 : : ! getwfk / getwfk_filepath / irdwfk
1597 [ + + + - : 50 : if (dt%getwfk == 0 .and. dt%irdwfk == 0 .and. dt%getwfk_filepath==ABI_NOFILE .and. dt%td_restart==0) then
+ + - + ]
1598 : : write(msg, '(3a)' ) &
1599 : 0 : 'Initial KS orbitals need to be read in WFK file for RT-TDDFT runs!',ch10,&
1600 : 0 : 'Action: set irdwfk or getwfk /= 0 or specify the WFK filename using getwfk_filepath.'
1601 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1602 : : endif
1603 : : ! usewvl
1604 [ - + ]: 50 : if (dt%usewvl /= 0) then
1605 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and wavelets are not compatible, set usewvl to 0.', ierr)
1606 : : endif
1607 : : ! nimage
1608 [ - + ]: 50 : if (dt%nimage > 1) then
1609 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and multiple images are not compatible, set nimage to 1.', ierr)
1610 : : endif
1611 : : ! tfkinfunc
1612 [ - + ]: 50 : if (dt%tfkinfunc == 2) then
1613 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and Thomas-Fermi functionals are not compatible, set tfkinfunc to 0.', ierr)
1614 : : endif
1615 : : ! positron
1616 [ - + ]: 50 : if (dt%positron /= 0) then
1617 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and Positron are not compatible, set positron to 0.', ierr)
1618 : : endif
1619 : : ! usefock
1620 [ - + ]: 50 : if (dt%usefock==1) then
1621 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and Exact exchange are not compatible, set usefock to 0.', ierr)
1622 : : end if
1623 : : ! usedmft
1624 [ - + ]: 50 : if (dt%usedmft /= 0) then
1625 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT and DMFT are not compatible, set usedmft to 0.', ierr)
1626 : : endif
1627 : : ! usepawu
1628 [ - + ]: 50 : if (dt%usepawu /= 0) then
1629 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT with DFT+U has not been tested yet, set usepawu to 0.', ierr)
1630 : : endif
1631 : : ! usekden
1632 [ - + ]: 50 : if (xc_is_mgga) then
1633 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT with mGGA has not been tested yet and is thus not available.', ierr)
1634 : : end if
1635 : : ! vdw_xc
1636 [ - + ]: 50 : if (dt%vdw_xc /= 0) then
1637 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT with VDW corrected functionals has not been tested yet, set vdw_xc to 0.', ierr)
1638 : : endif
1639 : : ! ecutsm
1640 [ - + ]: 50 : if (dt%ecutsm > 0.0) then
1641 : 0 : ABI_ERROR_NOSTOP('RT-TDDFT is not compatible with ecutsm, set ecutsm to 0.', ierr)
1642 : : end if
1643 : : !TODO FB: Should probably be made possible later
1644 : : ! useextfpmd
1645 [ - + ]: 50 : if (dt%useextfpmd /= 0) then
1646 : 0 : write(msg,'(a)') 'RT-TDDFT and extFPMD has not been tested yet, set useextfpmd to 0.'
1647 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1648 : : endif
1649 : : ! Magnetic case and spin-orbit
1650 : : ! nsspol, nspden, spinor
1651 [ + - - + ]: 50 : if (dt%nsppol /= 1 .or. dt%nspden /= 1 .or. dt%nspinor /=1) then
1652 : : write(msg,'(a)') 'RT-TDDFT has not been tested yet for magnetic cases nor with spin-orbit coupling, &
1653 : 0 : & set nsppol, nspden and nspinor to 1.'
1654 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1655 : : endif
1656 : : endif
1657 : :
1658 : : ! gw_invalid_freq
1659 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gw_invalid_freq',dt%gw_invalid_freq,3,[0,1,2],iout)
1660 : :
1661 : : ! gw_icutcoul
1662 : 7009 : 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)
1663 : :
1664 : : ! gw_sigxcore
1665 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gw_sigxcore',dt%gw_sigxcore,2,[0,1],iout)
1666 : :
1667 [ + + + + : 7009 : if (dt%gw_sigxcore==1.and.dt%usepaw==1.and.optdriver==RUNL_SIGMA) then !SF check if core wf file is present
+ + ]
1668 [ + + ]: 5 : do ipsp=1,npsp
1669 : 3 : call pawpsp_check_corefile(corewf_str,corewf_exist,pspheads(ipsp)%filpsp)
1670 [ - + ]: 5 : if (.not. corewf_exist) then
1671 : 0 : write(msg,'(7a)') 'gw_sigxcore=1, but the core wave function file corresponding to ', ch10,&
1672 [ # # ]: 0 : trim(pspheads(ipsp)%filpsp), ch10,&
1673 : 0 : 'cannot be found.', ch10,&
1674 : 0 : 'Action: Provide a core wave function file for each atom type OR set gw_sigxcore=0'
1675 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1676 : : endif
1677 : : enddo
1678 : : endif
1679 : :
1680 : : ! gwcomp
1681 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gwcomp',dt%gwcomp,4,[-2,0,1,2],iout)
1682 : :
1683 [ - + - - ]: 7009 : if (dt%gwcomp == -2 .and. optdriver == RUNL_SIGMA) then
1684 : : ! Dynamic remainder: only GW with Godby-Needs or Hybertsen-Louie plasmon-pole models.
1685 : 0 : mod10=MOD(dt%gwcalctyp,10)
1686 [ # # # # ]: 0 : if (.not. ANY(mod10 == [SIG_GW_PPM, SIG_QPGW_PPM]) .or. ALL(dt%ppmodel /= [1,2])) then
1687 : 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)
1688 : : end if
1689 : : end if
1690 : :
1691 [ - + - - ]: 7009 : if (abs(dt%gwcomp) == 2 .and. optdriver == RUNL_SCREENING) then
1692 : : ! The static (2) and dynamic (-2) remainders are for Sigma_c only: chi0 implements gwcomp 0 and 1.
1693 : 0 : write(msg,'(a,i0,3a)')'gwcomp ',dt%gwcomp,' is not available in the screening calculation (only 0 or 1).',ch10,&
1694 : 0 : 'Action: use gwcomp 0 or 1 for the screening dataset (e.g. gwcomp2 2 for the sigma dataset only)'
1695 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1696 : : end if
1697 : :
1698 [ + + ]: 7009 : if (dt%gwcomp/=0) then
1699 [ + + + - : 40 : if (optdriver==RUNL_SCREENING .and. dt%gwcomp == 1 .and. (dt%awtr /=1 .or. dt%spmeth /=0)) then
+ - - + ]
1700 : : write(msg,'(3a)' )&
1701 : 0 : 'When gwcomp == 1, the Adler-Wiser formula with time-reversal should be used',ch10,&
1702 : 0 : 'Action: set awtr to 1 or/and spmeth to 0'
1703 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1704 : : end if
1705 : :
1706 : : ! Extrapolar trick with HF, SEX and COHSEX is meaningless for Sigma
1707 [ + + ]: 40 : if(optdriver == RUNL_SIGMA) then
1708 : 19 : mod10=MOD(dt%gwcalctyp,10)
1709 [ - + ]: 19 : if ( ANY(mod10 == [SIG_HF, SIG_SEX, SIG_COHSEX]) ) then
1710 : : write(msg,'(3a)' )&
1711 : 0 : 'gwcomp/=0, is meaningless in the case of HF, SEX or COHSEX calculations. ',ch10,&
1712 : 0 : 'Action: set gwcomp to 0 or change gwcalctyp'
1713 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1714 : : end if
1715 : : end if
1716 [ - + ]: 40 : if (optdriver==RUNL_SIGMA .and. ALL( dt%ppmodel /= [0,1,2] )) then
1717 : : write(msg,'(a,i0,a)')&
1718 : 0 : 'The completeness trick cannot be used when ppmodel is ',dt%ppmodel,'. It should be set to 0, 1 or 2. '
1719 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1720 : : end if
1721 : : end if
1722 : :
1723 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gwmem',dt%gwmem,4,[0,1,10,11],iout)
1724 : :
1725 : : ! gwpara
1726 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'gwpara',dt%gwpara,3,[0,1,2],iout)
1727 : :
1728 : : ! gwrpacorr
1729 [ + + ]: 7009 : if(dt%gwrpacorr>0) then
1730 : 5 : mod10=MOD(dt%gwcalctyp,10)
1731 [ - + ]: 5 : if (optdriver /= RUNL_SCREENING) then
1732 : : write(msg,'(3a)' )&
1733 : 0 : 'gwrpacorr>0 can only be used when calculating the screening',ch10,&
1734 : 0 : 'Action: set gwrpacorr to 0 or optdriver to 3'
1735 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1736 : : end if
1737 [ - + ]: 5 : if( mod10 /= SIG_GW_AC ) then
1738 : : write(msg,'(3a)' )&
1739 : 0 : 'gwrpacorr > 0 can only be used with purely imaginary frequencies',ch10,&
1740 : 0 : 'Action: set gwrpacorr to 0 or change gwcalctyp'
1741 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1742 : : end if
1743 : : end if
1744 : : ! gwgmcorr
1745 [ + + - + ]: 7009 : if(dt%gwgmcorr==1 .and. dt%gwrpacorr==0) then
1746 : : write(msg,'(3a)' )&
1747 : 0 : 'gwgmcorr=1 can only be used with gwrpacorr/=0',ch10,&
1748 : 0 : 'Action: set gwgmcorr to 0 or gwrpacorr > 0'
1749 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1750 : : end if
1751 : :
1752 : : ! gwls_stern_kmax
1753 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_stern_kmax',dt%gwls_stern_kmax,1,iout)
1754 : :
1755 : : ! gwls_npt_gauss_quad
1756 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_npt_gauss_quad',dt%gwls_npt_gauss_quad,1,iout)
1757 : :
1758 : : ! gwls_diel_model
1759 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_diel_model',dt%gwls_diel_model,1,iout)
1760 : 7009 : call chkint_le(0,0,cond_string,cond_values,ierr,'gwls_diel_model',dt%gwls_diel_model,3,iout)
1761 : :
1762 : : ! gwls_model_parameter
1763 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'gwls_model_parameter',dt%gwls_model_parameter,1,zero,iout)
1764 : :
1765 : : ! gwls_print_debug
1766 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_print_debug',dt%gwls_print_debug,0,iout)
1767 : :
1768 : : ! gwls_nseeds
1769 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_nseeds',dt%gwls_nseeds,1,iout)
1770 : :
1771 : : ! gwls_kmax_complement
1772 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_kmax_complement',dt%gwls_kmax_complement,0,iout)
1773 : :
1774 : : ! gwls_kmax_poles
1775 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_kmax_poles',dt%gwls_kmax_poles,0,iout)
1776 : :
1777 : : ! gwls_kmax_analytic
1778 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_kmax_analytic',dt%gwls_kmax_analytic,0,iout)
1779 : :
1780 : : ! gwls_kmax_numeric
1781 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_kmax_numeric',dt%gwls_kmax_numeric,0,iout)
1782 : :
1783 : : ! gwls_band_index
1784 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_band_index',dt%gwls_band_index,1,iout)
1785 : :
1786 : : ! gwls_exchange
1787 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_exchange',dt%gwls_exchange,0,iout)
1788 : :
1789 : : ! gwls_correlation
1790 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_correlation',dt%gwls_correlation,0,iout)
1791 : :
1792 : : ! gwls_first_seed
1793 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_first_seed',dt%gwls_first_seed,1,iout)
1794 : :
1795 : : ! gwls_recycle
1796 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'gwls_recycle',dt%gwls_recycle,0,iout)
1797 : 7009 : call chkint_le(0,0,cond_string,cond_values,ierr,'gwls_recycle',dt%gwls_recycle,2,iout)
1798 : :
1799 : : ! iatsph must between 1 and natom
1800 [ + + ]: 45031 : maxiatsph=maxval(dt%iatsph(1:dt%natsph))
1801 [ + + ]: 45031 : miniatsph=minval(dt%iatsph(1:dt%natsph))
1802 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'iatsph',miniatsph,1,iout)
1803 : 7009 : call chkint_le(0,0,cond_string,cond_values,ierr,'iatsph',maxiatsph,natom,iout)
1804 : :
1805 : : ! icoulomb
1806 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'icoulomb',dt%icoulomb,3,[0,1,2],iout)
1807 [ + + ]: 7009 : if (dt%nspden > 2) then
1808 : 180 : cond_string(1)='nspden' ; cond_values(1)=nspden
1809 : 180 : call chkint_eq(1,1,cond_string,cond_values,ierr,'icoulomb',dt%icoulomb,1,[0],iout)
1810 : : end if
1811 : :
1812 : : ! icutcoul
1813 : 7009 : 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)
1814 : :
1815 [ + + - + ]: 7009 : if(optdriver/=RUNL_RESPFN.and.dt%icutcoul==55)then
1816 : : write(msg, '(3a)' ) &
1817 : 0 : 'The PCM short-circuit Coulomb cutoff is only available for linear-esponse calculations',ch10,&
1818 : 0 : 'Action: set icutcoul /= 55 .'
1819 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1820 : : end if
1821 : :
1822 : : ! ieig2rf
1823 [ + + ]: 7009 : if(optdriver==RUNL_RESPFN.and.usepaw==1)then
1824 : 117 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
1825 : 117 : cond_string(2)='usepaw' ; cond_values(2)=usepaw
1826 : 117 : call chkint_eq(1,2,cond_string,cond_values,ierr,'ieig2rf',dt%ieig2rf,1,[0],iout)
1827 : : end if
1828 [ + + + + ]: 7009 : if(optdriver==RUNL_RESPFN.and.dt%paral_rf==1)then
1829 : 26 : cond_string(1)='paral_rf' ; cond_values(1)=dt%paral_rf
1830 : 26 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ieig2rf',dt%ieig2rf,1,[0],iout)
1831 : : end if
1832 : :
1833 : : ! imgmov
1834 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'imgmov',dt%imgmov,9,(/0,1,2,4,5,6,9,10,13/),iout)
1835 [ + + ]: 7009 : if (dt%imgmov>0 .and. dt%imgmov/=6) then ! when imgmov>0, except imgmov==6, allow only ionmov=0 and optcell=0
1836 : 37 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
1837 : 37 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ionmov',dt%ionmov,1,(/0/),iout)
1838 : 37 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
1839 : 37 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optcell',dt%optcell,1,(/0/),iout)
1840 : : end if
1841 : :
1842 : : ! imgwfstor
1843 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'imgwfstor',dt%imgwfstor,2,(/0,1/),iout)
1844 [ + + ]: 7009 : if (dt%extrapwf/=0) then ! extrapwf/=0 not allowed presently with imgwfstor
1845 : 1 : cond_string(1)='extrapwf' ; cond_values(1)=dt%extrapwf
1846 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'imgwfstor',dt%imgwfstor,1,(/0/),iout)
1847 : : endif
1848 [ + + ]: 7009 : if (dt%ntimimage<=1) then ! imgwfstor activate only when there is more than one time step for images
1849 : 6966 : cond_string(1)='ntimimage' ; cond_values(1)=dt%ntimimage
1850 : 6966 : call chkint_eq(1,1,cond_string,cond_values,ierr,'imgwfstor',dt%imgwfstor,1,(/0/),iout)
1851 : : endif
1852 : :
1853 : : ! inclvkb
1854 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'inclvkb',dt%inclvkb,2,(/0,2/),iout)
1855 : :
1856 : : ! intxc
1857 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'intxc',dt%intxc,2,(/0,1/),iout)
1858 [ + + ]: 7009 : if(dt%iscf==-1)then
1859 : 22 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
1860 : : ! Make sure that dt%intxc is 0
1861 : 22 : call chkint_eq(1,1,cond_string,cond_values,ierr,'intxc',dt%intxc,1,(/0/),iout)
1862 : : end if
1863 : : ! TEMPORARY
1864 [ + + ]: 7009 : if(optdriver==RUNL_RESPFN)then ! Make sure that dt%intxc is 0
1865 : 721 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
1866 : 721 : call chkint_eq(1,1,cond_string,cond_values,ierr,'intxc',dt%intxc,1,(/0/),iout)
1867 : : end if
1868 : :
1869 : : ! invovl_algo
1870 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'invovl_algo',dt%invovl_algo,2,(/0,1/),iout)
1871 : :
1872 : : ! invovl_dyn_prec
1873 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'invovl_dyn_prec',dt%invovl_dyn_prec,2,(/0,1/),iout)
1874 : :
1875 : : ! invovl_precision: must be > 1e-30 and below 1
1876 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'invovl_precision',dt%invovl_precision,1,tol30,iout)
1877 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'invovl_precision',dt%invovl_precision,-1,0.99_dp,iout)
1878 : :
1879 : : ! invovl_prec_ceil: must be >= invovl_precision and below 1 if dynamic precision is used
1880 [ + + ]: 7009 : if (dt%invovl_dyn_prec==1) then
1881 : 6 : cond_string(1)='invovl_dyn_prec' ; cond_values(1)=dt%invovl_dyn_prec
1882 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'invovl_prec_ceil',dt%invovl_prec_ceil,1,dt%invovl_precision,iout)
1883 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'invovl_prec_ceil',dt%invovl_prec_ceil,-1,0.99_dp,iout)
1884 : : end if
1885 : :
1886 : : ! invovl_algo, invovl_dyn_prec: warn if set but unused
1887 [ + + + + : 7009 : if (usepaw==1 .and. dt%cprj_in_memory/=0 .and. &
+ - - + ]
1888 : : & (dt%invovl_algo/=0 .or. dt%invovl_dyn_prec/=0)) then
1889 : 0 : write(msg,'(a)') 'invovl_algo and invovl_dyn_prec have no effect with cprj_in_memory/=0 (inverse overlap not used).'
1890 : 0 : ABI_WARNING(msg)
1891 : : end if
1892 [ + + + - : 7009 : if (dt%invovl_algo/=0 .and. (dt%wfoptalg==1 .or. dt%gpu_option==ABI_GPU_LEGACY .or. dt%gpu_option==ABI_GPU_KOKKOS)) then
+ - - + ]
1893 : 0 : write(msg,'(a)') 'invovl_algo/=0 is only implemented for wfoptalg=111/112 with gpu_option=0 or 2. It will be ignored.'
1894 : 0 : ABI_WARNING(msg)
1895 : : end if
1896 : :
1897 : : ! ionmov
1898 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'ionmov',&
1899 : 7009 : 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)
1900 : :
1901 : : ! When optcell/=0, ionmov must be 2, 3, 13, 22 or 25, 28 (except if imgmov>0)
1902 [ + + ]: 7009 : if(dt%optcell/=0)then
1903 [ + - ]: 97 : if (dt%imgmov==0) then
1904 : 97 : cond_string(1)='optcell' ; cond_values(1)=dt%optcell
1905 : 97 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ionmov',dt%ionmov,8,[2,3,13,15,16,22,25,28],iout)
1906 : : else
1907 : 0 : cond_string(1)='optcell' ; cond_values(1)=dt%optcell
1908 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ionmov',dt%ionmov,1,(/0/),iout)
1909 : : end if
1910 : : end if
1911 [ + + ]: 7009 : if (dt%ionmov == 13) then
1912 : 5 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
1913 : : ! Make sure that nnos is not null
1914 : 5 : call chkint_ge(1,1,cond_string,cond_values,ierr,'nnos',dt%nnos,1,iout)
1915 : : end if
1916 : :
1917 : : ! iprcel
1918 : 7009 : call chkint(0,0,cond_string,cond_values,ierr,'iprcel',dt%iprcel,1,(/0/),1,21,iout)
1919 : : if(nsppol==2 .and. (dt%occopt>=3 .and. dt%occopt<=9).and.mod(dt%iprcel,10)>49 )then
1920 : : write(msg,'(5a)')&
1921 : : 'For spin-polarized metallic systems (occopt>3),',ch10,&
1922 : : 'only RPA dielectric matrix can be evaluated) !',ch10,&
1923 : : 'Action: change iprcel value in input file (mod(iprcel,100)<50) !'
1924 : : ABI_ERROR_NOSTOP(msg, ierr)
1925 : : end if
1926 [ + + - + ]: 7009 : if(dt%npspinor>1.and.dt%iprcel>0)then
1927 : : write(msg,'(5a)')&
1928 : 0 : 'When parallelization over spinorial components is activated (npspinor>1),',ch10,&
1929 : 0 : 'only model dielectric function is allowed (iprcel=0) !',ch10,&
1930 : 0 : 'Action: change iprcel value in input file !'
1931 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
1932 : : end if
1933 [ + + ]: 7009 : if(dt%iprcel>=200 .and. dt%iprcel<300) then
1934 : :
1935 : 2 : cond_string(1)='iprcel' ; cond_values(1)=dt%iprcel
1936 : : !Implemented models for chi0-based preconditioning are 200, 201, 202, [203, 210, 211, 212, 299]
1937 : 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)
1938 : : !chi0-based preconditioning (iprcel=2**) incompatible with fft-grid parallelization.
1939 : 2 : call chkint_eq(1, 1, cond_string, cond_values, ierr, 'npfft', dt%npfft, 1, [1], iout)
1940 : : !chi0-based preconditioning (iprcel=2**) needs a smooth smearing.
1941 : 2 : call chkint_eq(1, 1, cond_string, cond_values, ierr, 'occopt', dt%occopt, 5, [3, 4, 5, 6, 7], iout)
1942 : : !chi0-based preconditioning (iprcel=2**) only implemented on the fine grid (PAW).
1943 [ - + ]: 2 : if (usepaw==1) then
1944 : 0 : call chkint_eq(1, 1, cond_string, cond_values, ierr, 'pawmixdg', dt%pawmixdg, 1, [1], iout)
1945 : : end if
1946 : : !chi0-based preconditioning without RPA (iprcel=201/2/3) incompatible with non-collinear magnetism and non-LDA functionals.
1947 [ + + ]: 2 : if (dt%iprcel>=201 .and. dt%iprcel<=203) then
1948 [ + - ]: 1 : if (.not. xc_is_lda) then
1949 : 1 : cond_string(2)='ixc' ; cond_values(2)=dt%ixc
1950 : 1 : call chkint_ne(1, 2, cond_string, cond_values, ierr, 'nspden', dt%nspden, 1, [4], iout)
1951 : : end if
1952 : : end if
1953 : : !Hybrid preconditioning (iprcel=202/3)
1954 [ + + ]: 2 : if (dt%iprcel>=202 .and. dt%iprcel<=203) then
1955 : : !Hybrid preconditioning (iprcel=202/3) not (yet) implemented with band parallelisation and non-collinear magnetism.
1956 [ - + ]: 1 : if (dt%nspden>2) then
1957 : 0 : cond_string(2)='nspden' ; cond_values(2)=dt%nspden
1958 : 0 : call chkint_eq(1, 2, cond_string, cond_values, ierr, 'npband', dt%npband, 1, [1], iout)
1959 : : end if
1960 : : !Hybrid preconditioning (iprcel=202/3) needs nsppol=2 => nspden=2 and nspinor=2 => nspden=4
1961 [ + - ]: 1 : if (dt%nsppol==2) then
1962 : 1 : cond_string(2)='nsppol' ; cond_values(2)=dt%nsppol
1963 : 1 : call chkint_eq(1, 2, cond_string, cond_values, ierr, 'nspden', dt%nspden, 1, [2], iout)
1964 : : end if
1965 [ - + ]: 1 : if (dt%nspinor==2) then
1966 : 0 : cond_string(2)='nspinor' ; cond_values(2)=dt%nspinor
1967 : 0 : call chkint_eq(1, 2, cond_string, cond_values, ierr, 'nspden', dt%nspden, 1, [4], iout)
1968 : : end if
1969 : : !Hybrid preconditioning (iprcel=202/3) needs precon_in_memory=1 with band parallelization.
1970 [ - + ]: 1 : if (dt%npband>1) then
1971 : 0 : cond_string(2)='npband' ; cond_values(2)=dt%npband
1972 : 0 : call chkint_eq(1, 2, cond_string, cond_values, ierr, 'precon_in_memory', dt%precon_in_memory, 1, [1], iout)
1973 : : end if
1974 : : end if
1975 : :
1976 : : end if
1977 : :
1978 : : ! irandom
1979 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'irandom',dt%irandom,3, [1,2,3], iout)
1980 : :
1981 : : ! iscf
1982 [ + - ]: 7009 : if (usewvl ==0) then
1983 : : call chkint_eq(0,0,cond_string,cond_values,ierr,&
1984 : 7009 : 'iscf',dt%iscf,18, [-3,-2,-1,1,2,3,4,5,6,7,11,12,13,14,15,16,17,22], iout)
1985 : : else
1986 : : ! If usewvl: wvlbigdft indicates that the BigDFT workflow will be followed
1987 [ # # # # ]: 0 : wvlbigdft=(dt%usewvl==1.and.dt%wvl_bigdft_comp==1)
1988 : 0 : cond_string(1)='wvl_bigdft_comp' ; cond_values(1)=dt%wvl_bigdft_comp
1989 [ # # ]: 0 : if(wvlbigdft) then
1990 : : call chkint_eq(1,1,cond_string,cond_values,ierr,&
1991 : 0 : 'iscf',dt%iscf,15,(/0,1,2,3,4,5,6,7,11,12,13,14,15,16,17/),iout)
1992 : : else
1993 : : call chkint_eq(1,1,cond_string,cond_values,ierr,&
1994 : 0 : 'iscf',dt%iscf,18,(/-3,-2,-1,1,2,3,4,5,6,7,11,12,13,14,15,16,17,22/),iout)
1995 : : end if
1996 : : ! If wvl+metal, iscf cannot be 0
1997 [ # # ]: 0 : if (dt%occopt>2) then
1998 : 0 : cond_string(1)='occopt' ; cond_values(1)=dt%occopt
1999 : : call chkint_eq(1,1,cond_string,cond_values,ierr,&
2000 : 0 : 'iscf',dt%iscf,18,(/-3,-2,-1,1,2,3,4,5,6,7,11,12,13,14,15,16,17,22/),iout)
2001 : : end if
2002 : : end if
2003 : :
2004 : : ! If ionmov==4, iscf must be 2, 12, 5 or 6.
2005 [ + + ]: 7009 : if(dt%ionmov==4)then
2006 : 6 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
2007 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'iscf',dt%iscf,4,(/2,12,5,6/),iout)
2008 : : end if
2009 : : ! If PAW, iscf cannot be -1, 11
2010 [ + + ]: 7009 : if (usepaw==1 .and. usewvl==0) then
2011 : 1213 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
2012 : 1213 : 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)
2013 : : end if
2014 : : ! Mixing on density is only allowed for GS calculations or for drivers where it is not used.
2015 [ + + + + : 59472 : if(optdriver /= RUNL_GSTATE .and. all(optdriver /= [RUNL_SCREENING,RUNL_SIGMA,RUNL_BSE,RUNL_EPH, &
+ + ]
2016 : : RUNL_WFK,RUNL_NONLINEAR,RUNL_RTTDDFT, RUNL_GWR])) then
2017 : 746 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
2018 : 746 : call chkint_le(1,1,cond_string,cond_values,ierr,'iscf',dt%iscf,9,iout)
2019 : : end if
2020 : : ! When pawoptmix=1 and nspden=4, iscf must be >=10
2021 [ + + - + ]: 7009 : if(dt%pawoptmix/=0.and.nspden==4)then
2022 : 0 : cond_string(1)='nspden' ; cond_values(1)=nspden
2023 : 0 : cond_string(2)='pawoptmix' ; cond_values(2)=dt%pawoptmix
2024 : 0 : call chkint_ge(2,2,cond_string,cond_values,ierr,'iscf',dt%iscf,10,iout)
2025 : : end if
2026 : :
2027 : : ! istatimg
2028 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'istatimg',dt%istatimg,2,(/0,1/),iout)
2029 [ - + ]: 7009 : if (dt%string_algo==STRING_ALGO_SIMPLIFIED_ENERGY) then
2030 : 0 : cond_string(1)='string_algo' ; cond_values(1)=dt%string_algo
2031 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'istatimg',dt%istatimg,1,(/1/),iout)
2032 : : end if
2033 : :
2034 : : ! istwfk
2035 [ + + + + : 120708 : 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
+ + + - -
+ ]
2036 : : write(msg,'(3a)' )&
2037 : 0 : 'When usefock==1 and several k-points, unless sigma calculation, all the components of istwfk must be 1.',ch10,&
2038 : 0 : 'Action: set istwfk to 1 for all k-points'
2039 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2040 : : end if
2041 : :
2042 [ + + - + : 120708 : if(dt%usewvl==1 .and. maxval( abs(dt%istwfk(1:nkpt)-1) ) >0)then
- - ]
2043 : : write(msg,'(3a)' )&
2044 : 0 : 'When usewvl==1, 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 [ + + + + : 120708 : if(response==1 .and. maxval( abs(dt%istwfk(1:nkpt)-1) ) >0)then
- + ]
2050 : : ! Force istwfk to be 1 for RF calculations
2051 : : ! Other choices cannot be realized yet, because of the ddk perturbation.
2052 : : write(msg,'(5a)' )&
2053 : 0 : 'When response==1, all the components of istwfk must be 1.',ch10,&
2054 : 0 : 'Not yet programmed for time-reversal symmetry.',ch10,&
2055 : 0 : 'Action: set istwfk to 1 for all k-points'
2056 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2057 : : end if
2058 [ + + + + : 120708 : if(dt%nbandkss/=0 .and. dt%kssform/=3 .and. maxval( abs(dt%istwfk(1:nkpt)-1) ) >0)then
+ + - + ]
2059 : : write(msg,'(5a)' )&
2060 : 0 : 'When nbandkss/=0 and kssform/=3 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 [ + + + + : 173199 : if(dt%berryopt/=0 .and. maxval(dt%istwfk(:))/=1)then
- + ]
2066 : : write(msg,'(5a)' )&
2067 : 0 : 'When berryopt/=0, 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 [ + + - + : 120708 : if ( dt%gpu_option/=0 .and. dt%gpu_option/=2 .and. maxval( abs(dt%istwfk(1:nkpt)-1) ) > 0 ) then
- - ]
2073 : : write(msg,'(3a)' )&
2074 : 0 : 'When gpu_option is neither 0 nor 2, all the components of istwfk must be 1.',ch10,&
2075 : 0 : 'Action: set istwfk to 1 for all k-points or change gpu_option.'
2076 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2077 : : end if
2078 : :
2079 [ + + + + : 108662 : if ( dt%npfft>1 .and. any( dt%istwfk(1:nkpt) > 2 ) ) then
+ + - + ]
2080 : : write(msg,'(3a)' )&
2081 : 0 : 'When npfft>1, all the components of istwfk must be 1 or 2.',ch10,&
2082 : 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".'
2083 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2084 : : end if
2085 : :
2086 : : ! ixc
2087 : : call chkint(0,0,cond_string,cond_values,ierr,&
2088 : 7009 : & '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
2089 [ + + ]: 7009 : if(dt%iscf==-1)then
2090 : 22 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
2091 : : ! Make sure that ixc is 1, 7, 8, 20, 21 or 22 (native functionals only for TDDFT - LibXC functionals have not been tested !)
2092 : 22 : call chkint(1,1,cond_string,cond_values,ierr,'ixc',dt%ixc,6,(/1,7,8,20,21,22/),0,0,iout)
2093 : : end if
2094 [ + + ]: 7009 : if(response==1)then
2095 : 755 : cond_string(1)='response' ; cond_values(1)=response
2096 : : ! Make sure that ixc is between 0 and 9, or 11, 12, 14, 15, 23 or 24 or negative
2097 : : call chkint(1,1,cond_string,cond_values,ierr,&
2098 : 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)
2099 : : end if
2100 [ + + ]: 7009 : if(nspden/=1)then
2101 : 1971 : cond_string(1)='nspden' ; cond_values(1)=nspden
2102 : : ! Make sure that ixc is 0, 1 , the gga, or Fermi-Amaldi, or negative
2103 : : call chkint(1,1,cond_string,cond_values,ierr,&
2104 : 1971 : '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)
2105 : : end if
2106 [ + + + + ]: 7009 : if (dt%usepaw>0.and.(dt%ixc==-427.or.dt%ixc==-428)) then
2107 : 4 : ABI_WARNING('Range-separated Hybrid Functionals have not been extensively tested in PAW!!!')
2108 : : end if
2109 [ + + + + : 7009 : allowed=((xc_is_lda.and.dt%ixc<0).or.dt%ixc==0.or.dt%ixc==3.or.dt%ixc==7.or.dt%ixc==8)
+ + ]
2110 : : if(.not.allowed)then
2111 : 5481 : cond_string(1)='ixc' ; cond_values(1)=dt%ixc
2112 : 5481 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_NONLINEAR/),iout)
2113 : : end if
2114 [ + + ]: 7009 : if (xc_is_mgga) then
2115 : : ! mGGA not allowed for different drivers
2116 : 59 : cond_string(1)='ixc' ; cond_values(1)=dt%ixc
2117 : : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,5, &
2118 : 59 : [RUNL_SCREENING,RUNL_SIGMA,RUNL_BSE,RUNL_NONLINEAR,RUNL_LONGWAVE, RUNL_GWR, RUNL_EPH], iout)
2119 : : end if
2120 : :
2121 : : ! ixcpositron
2122 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ixcpositron',dt%ixcpositron,8,(/0,-1,1,11,2,3,31,4/),iout)
2123 : :
2124 : : ! ixcrot
2125 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ixcrot',dt%ixcrot,3,(/1,2,3/),iout)
2126 [ + + ]: 7009 : if(dt%rfmagn/=0)then
2127 [ + + ]: 12 : if(dt%ixcrot/=3)then
2128 : 2 : cond_string(1)='rfmagn' ; cond_values(1)=dt%rfmagn
2129 : 2 : cond_string(2)='ixcrot' ; cond_values(2)=dt%ixcrot
2130 : 2 : call chkdpr(1,2,cond_string,cond_values,ierr,'qptn(1)',dt%qptn(1),0,zero,iout)
2131 : 2 : call chkdpr(1,2,cond_string,cond_values,ierr,'qptn(2)',dt%qptn(2),0,zero,iout)
2132 : 2 : call chkdpr(1,2,cond_string,cond_values,ierr,'qptn(3)',dt%qptn(3),0,zero,iout)
2133 : : end if
2134 : : endif
2135 : :
2136 : : ! tim1rev
2137 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'tim1rev',dt%tim1rev,2,(/0,1/),iout)
2138 : :
2139 : : ! kptnrm and kpt
2140 : : ! Coordinates components must be between -1 and 1.
2141 [ - + ]: 7009 : if(dt%kptnrm<1.0-1.0d-10)then
2142 : : write(msg, '(a,es22.14,a,a,a)' )&
2143 : 0 : 'The input variable kptnrm is',dt%kptnrm,' while it must be >=1.0_dp.',ch10,&
2144 : 0 : 'Action: change the input variable kptnrm.'
2145 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2146 : : end if
2147 [ + + ]: 120708 : do ikpt=1,nkpt
2148 [ + + ]: 461805 : do mu=1,3
2149 [ - + ]: 454796 : if ( abs(dt%kpt(mu,ikpt))> dt%kptnrm*1.0000001_dp ) then
2150 : : write(msg, '(a,i5,a,a,a,a,3es22.14,a,a,a,a)' )&
2151 : 0 : 'For k point number',ikpt,' the reduced coordinates',ch10,&
2152 : 0 : 'generated by the input variables kpt and kptnrm are',ch10,&
2153 : 0 : dt%kpt(1,ikpt)/dt%kptnrm,dt%kpt(2,ikpt)/dt%kptnrm,dt%kpt(3,ikpt)/dt%kptnrm,ch10,&
2154 : 0 : 'while they must be between -1.0_dp and 1.0_dp (included).',ch10,&
2155 : 0 : 'Action: check kpt and kptnrm in the input file.'
2156 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2157 : : end if
2158 : : end do
2159 : : end do
2160 : :
2161 : : ! jellslab
2162 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'jellslab',dt%jellslab,2,(/0,1/),iout)
2163 : :
2164 [ + + ]: 7009 : if (dt%jellslab==1) then
2165 [ - + ]: 6 : if(dt%nimage>1)then
2166 : 0 : cond_string(1)='nimage' ; cond_values(1)=dt%nimage
2167 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'jellslab',dt%jellslab,1,(/0/),iout)
2168 : : end if
2169 : : ! slabwsrad must be positive
2170 : 6 : cond_string(1)='jellslab' ; cond_values(1)=dt%jellslab
2171 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'slabwsrad',dt%slabwsrad,1,zero,iout)
2172 : : ! slabzbeg must be positive
2173 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'slabzbeg',dt%slabzbeg,1,zero,iout)
2174 : : ! slabzend must be bigger than slabzbeg
2175 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'slabzend',dt%slabzend,1,dt%slabzbeg,iout)
2176 : : ! rprimd(3,3) must be bigger than slabzend
2177 : 6 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd33',rprimd(3,3),1,dt%slabzend,iout)
2178 : : ! Third real space primitive translation has to be orthogonal to the other ones,
2179 : : ! actually, for convenience it is useful that rprimd is something like:
2180 : : ! a b 0
2181 : : ! c d 0
2182 : : ! 0 0 e
2183 [ - + ]: 6 : if(abs(rprimd(1,3))+abs(rprimd(2,3))+abs(rprimd(3,1))+abs(rprimd(3,2))>tol12) then
2184 : : write(msg,'(3a)')&
2185 : 0 : 'Third real space vector is not orthogonal to the other ones,',ch10,&
2186 : 0 : 'this is needed to use jellium'
2187 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2188 : : end if
2189 : :
2190 : : ! Atoms have to be placed in the vacuum space
2191 [ + + ]: 12 : do iatom=1,natom
2192 : 6 : zatom=(dt%xred_orig(3,iatom,intimage)-anint(dt%xred_orig(3,iatom,intimage)-half+tol6))*rprimd(3,3)
2193 [ + + - + ]: 6 : if(abs(zatom-dt%slabzbeg)<tol8 .or. abs(zatom-dt%slabzend)<tol8) then
2194 [ - + ]: 2 : if(dt%znucl(dt%typat(iatom))>tol6) then
2195 : 0 : write(msg,'(a,i0,a)')'atom number=',iatom,' lies precisely on the jellium edge !'
2196 : 0 : ABI_WARNING(msg)
2197 : : end if
2198 : : cycle
2199 : : end if
2200 [ - + - - ]: 10 : if(zatom>dt%slabzbeg .and. zatom<dt%slabzend) then
2201 : 0 : write(msg,'(a,i0,a)')' atom number=',iatom,' is inside the jellium slab.'
2202 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2203 : : end if
2204 : : end do
2205 : : end if
2206 : :
2207 : : ! kptopt
2208 : 7009 : call chkint_le(0,0,cond_string,cond_values,ierr,'kptopt',dt%kptopt,4,iout)
2209 : : ! If kptopt < 0, it is only valid when iscf = -2
2210 [ + + ]: 7009 : if (dt%iscf/=-2) then
2211 : 6513 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
2212 : 6513 : call chkint_ge(1,1,cond_string,cond_values,ierr,'kptopt',dt%kptopt,0,iout)
2213 : : end if
2214 : : ! If hspinfield is applied, only kptopt = 0, 3, 4 are allowed
2215 [ + + + + : 28018 : if (any(abs(dt%hspinfield)>tol8)) then
+ + ]
2216 : 12 : cond_string(1) = 'hspinfield(x)' ; cond_values(1) = dt%hspinfield(1)
2217 : 12 : cond_string(2) = 'hspinfield(y)' ; cond_values(2) = dt%hspinfield(2)
2218 : 12 : cond_string(3) = 'hspinfield(z)' ; cond_values(3) = dt%hspinfield(3)
2219 : 12 : call chkint_eq(3,3,cond_string,cond_values,ierr,'kptopt',dt%kptopt,3,(/0,3,4/),iout)
2220 : : end if
2221 : :
2222 : : ! kssform
2223 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'kssform',dt%kssform,3,(/0,1,3/),iout)
2224 : :
2225 [ + - + + ]: 7009 : if (dt%kssform/=0 .and. dt%nbandkss/=0) then ! Check for outkss limitations.
2226 : 6 : call wrtout(std_out," Checking if input is consistent with KSS generation")
2227 : 6 : call chkint_eq(0,0,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,1,(/0/),iout)
2228 : 6 : call chkint_eq(0,0,cond_string,cond_values,ierr,'iomode',dt%iomode,2,(/IO_MODE_FORTRAN,IO_MODE_ETSF/),iout)
2229 : : end if
2230 : :
2231 : : ! localrdwf
2232 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'localrdwf',dt%localrdwf,2,(/0,1/),iout)
2233 [ - + ]: 7009 : if(dt%mkmem==0)then
2234 : 0 : cond_string(1)='mkmem' ; cond_values(1)=dt%mkmem
2235 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'localrdwf',dt%localrdwf,1,(/1/),iout)
2236 : : end if
2237 [ - + ]: 7009 : if(dt%mkqmem==0)then
2238 : 0 : cond_string(1)='mkqmem' ; cond_values(1)=dt%mkqmem
2239 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'localrdwf',dt%localrdwf,1,(/1/),iout)
2240 : : end if
2241 [ - + ]: 7009 : if(dt%mk1mem==0)then
2242 : 0 : cond_string(1)='mk1mem' ; cond_values(1)=dt%mk1mem
2243 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'localrdwf',dt%localrdwf,1,(/1/),iout)
2244 : : end if
2245 [ + + ]: 7009 : if(dt%iomode==IO_MODE_MPI)then
2246 : 28 : cond_string(1)='iomode' ; cond_values(1)=dt%iomode
2247 : 28 : call chkint_eq(1,1,cond_string,cond_values,ierr,'localrdwf',dt%localrdwf,1,(/1/),iout)
2248 : : end if
2249 : :
2250 : :
2251 : : ! LOTF
2252 : : #if defined HAVE_LOTF
2253 : : if (dt%ionmov==23) then
2254 : : write(msg, '(a,a)' ) ch10, '=== LOTF METHOD ================================================================'
2255 : : call wrtout(ab_out,msg)
2256 : : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
2257 : : call chkint_eq(0,1,cond_string,cond_values,ierr,'lotf_classic',dt%lotf_classic,1,(/5/),iout)
2258 : : call chkint_ge(0,1,cond_string,cond_values,ierr,'lotf_nitex',dt%lotf_nitex,1,iout)
2259 : : call chkint_ge(0,1,cond_string,cond_values,ierr,'lotf_nneigx',dt%lotf_nneigx,2,iout)
2260 : : call chkint_eq(0,1,cond_string,cond_values,ierr,'lotf_version',dt%lotf_version,1,(/2/),iout)
2261 : : end if
2262 : : #endif
2263 : :
2264 : : ! lw_flexo
2265 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'lw_flexo',dt%lw_flexo,5,(/0,1,2,3,4/),iout)
2266 [ + + ]: 7009 : if(dt%lw_flexo/=0)then
2267 : 3 : cond_string(1)='lw_flexo' ; cond_values(1)=dt%lw_flexo
2268 : 3 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
2269 : : end if
2270 : :
2271 : : ! lw_qdrpl
2272 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'lw_qdrpl',dt%lw_qdrpl,2,(/0,1/),iout)
2273 [ + + ]: 7009 : if(dt%lw_qdrpl/=0)then
2274 : 7 : cond_string(1)='lw_qdrpl' ; cond_values(1)=dt%lw_qdrpl
2275 : 7 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
2276 : : end if
2277 : :
2278 : : ! lw_natopt
2279 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'lw_natopt',dt%lw_natopt,2,(/0,1/),iout)
2280 [ + + ]: 7009 : if(dt%lw_natopt/=0)then
2281 : 1 : cond_string(1)='lw_natopt' ; cond_values(1)=dt%lw_natopt
2282 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
2283 : : end if
2284 : :
2285 : : ! magconon
2286 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'magconon',dt%magconon,3,(/0,1,2/),iout)
2287 : : !! impose nspden 4 for the moment and spinors
2288 : : ! if (dt%magconon == 1) then
2289 : : ! if (dt%nspinor /= 2 .or. dt%nspden /= 4) then
2290 : : ! write (msg, '(4a)') &
2291 : : !& ' magnetization direction constraint is only compatible with non-collinear calculations', ch10,&
2292 : : !& ' Action: set nspinor 2 and nspden 4 in the input file.'
2293 : : ! ABI_ERROR_NOSTOP(msg,ierr)
2294 : : ! end if
2295 : : ! end if
2296 : :
2297 : : ! magpen
2298 [ + + ]: 7009 : if(dt%magpen/=zero)then
2299 : 7 : cond_string(1)='magpen' ; cond_values(1)=dt%magpen
2300 : 7 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspden',dt%nspden,1,(/4/),iout)
2301 : : end if
2302 : :
2303 : : ! macro_uj
2304 [ + + ]: 7009 : if(dt%macro_uj/=0) then
2305 [ - + ]: 10 : if (dt%ionmov/=0) then
2306 : : write(msg, '(3a,i2,2a,i2,3a)' )&
2307 : 0 : 'Determination of U can not be combined with ionic movements.',ch10,&
2308 : 0 : 'Here ionmov= ',dt%ionmov,ch10,&
2309 : 0 : 'and macro_uj=',dt%macro_uj,'.',ch10,&
2310 : 0 : 'Action: change ionmov in input file.'
2311 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2312 [ - + ]: 10 : else if (dt%nstep<3) then
2313 : : write(msg, '(3a,i1,2a,i2,3a)' )&
2314 : 0 : 'Determination of U needs at least 3 scf steps:',ch10,&
2315 : 0 : ' nstep = ',dt%nstep,ch10,&
2316 : 0 : ' and macro_uj=',dt%macro_uj,'.',ch10,&
2317 : 0 : 'Action: increase nstep in input file.'
2318 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2319 [ + + + + : 130 : else if ((dt%pawujv==0.0d0).or.(sum(abs(dt%atvshift(1:dt%natvshift,1:dt%nsppol,dt%pawujat)))<1.0d-9)) then
+ - - + ]
2320 : : write(msg,'(5a)')&
2321 : 0 : 'pawujv and/or atvshift found to be 0.0d0.',ch10,&
2322 : 0 : 'When engaging the linear response procedure, the perturbation strength',ch10,&
2323 : 0 : 'must be non-zero. Action: change pawujv and/or atvshift to a non-zero value.'
2324 : 0 : ABI_ERROR(msg)
2325 : : end if
2326 : : end if
2327 : :
2328 : : ! mep_solver
2329 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'mep_solver',dt%mep_solver,&
2330 [ + + ]: 42054 : & 5,(/MEP_SOLVER_STEEPEST,MEP_SOLVER_QUICKMIN,MEP_SOLVER_LBFGS,MEP_SOLVER_GBFGS,MEP_SOLVER_RK4/),iout)
2331 : : ! String method
2332 [ + + ]: 7009 : if(dt%imgmov==2) then
2333 : 24 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
2334 : : ! Some restriction for the solver
2335 [ - + ]: 24 : if(dt%string_algo==STRING_ALGO_ORIGINAL)then
2336 : 0 : cond_string(2)='string_algo' ; cond_values(2)=dt%string_algo
2337 : : call chkint_eq(1,1,cond_string,cond_values,ierr,'mep_solver',dt%mep_solver,&
2338 [ # # ]: 0 : & 1,(/MEP_SOLVER_STEEPEST/),iout)
2339 : : end if
2340 [ - + - - ]: 24 : if(dt%string_algo==STRING_ALGO_SIMPLIFIED_EQUAL.or.&
2341 : : & dt%string_algo==STRING_ALGO_SIMPLIFIED_ENERGY)then
2342 : 24 : cond_string(2)='string_algo' ; cond_values(2)=dt%string_algo
2343 : : call chkint_eq(1,1,cond_string,cond_values,ierr,'mep_solver',dt%mep_solver,&
2344 [ + + ]: 72 : & 2,(/MEP_SOLVER_STEEPEST,MEP_SOLVER_RK4/),iout)
2345 : : end if
2346 : : end if
2347 : : ! NEB
2348 [ + + ]: 7009 : if(dt%imgmov==5)then
2349 : 4 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
2350 : : ! Some restriction for the solver
2351 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'mep_solver',dt%mep_solver,&
2352 [ + + ]: 20 : & 4,(/MEP_SOLVER_STEEPEST,MEP_SOLVER_QUICKMIN,MEP_SOLVER_LBFGS,MEP_SOLVER_GBFGS/),iout)
2353 : : ! Only steepest descent for variable-cell NEB
2354 [ + + - + ]: 4 : if (dt%neb_cell_algo/=NEB_CELL_ALGO_NONE.and.dt%mep_solver/=MEP_SOLVER_STEEPEST) then
2355 : : write(msg, '(5a)' )&
2356 : 0 : 'When using NEB with variable cell, you can only use',ch10,&
2357 : 0 : ' steepest-descent algorithm (i.e. mep_solver=steepest-descent)!',ch10,&
2358 : 0 : 'Action: change mep_solver to 0.'
2359 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2360 : : end if
2361 : : ! Static image energy is needed if spring constant is variable
2362 [ - + - - ]: 4 : if (abs(dt%neb_spring(1)-dt%neb_spring(2))>=tol8.and.dt%istatimg==0) then
2363 : : write(msg, '(7a)' )&
2364 : 0 : 'When using variable NEB spring constants (which is the default for CI-NEB),',ch10,&
2365 : 0 : 'all the energies of the cell images are needed (including static images!).',ch10,&
2366 : 0 : 'You cannot use istatimg=0!',ch10,&
2367 : 0 : 'Action: put istatimg=1 in input file.'
2368 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2369 : : end if
2370 : : ! Static image energy is needed for CI-NEB or improved tangent
2371 [ + + + + : 4 : if ((dt%neb_algo==NEB_ALGO_IMPROVED_TAN.or.dt%neb_algo==NEB_ALGO_CINEB).and.dt%istatimg==0) then
- + ]
2372 : : write(msg, '(7a)' )&
2373 : 0 : 'When using Improved-tangent-NEB or CI-NEB,',ch10,&
2374 : 0 : 'all the energies of the cell images are needed (including static images!).',ch10,&
2375 : 0 : 'You cannot use istatimg=0!',ch10,&
2376 : 0 : 'Action: put istatimg=1 in input file.'
2377 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2378 : : end if
2379 : : end if
2380 : :
2381 : : ! mffmem
2382 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'mffmem',dt%mffmem,2,(/0,1/),iout)
2383 : :
2384 : : ! mixalch_orig
2385 : : ! For each type of atom, the sum of the psp components must be one.
2386 [ + + ]: 14278 : do iimage=1,dt%nimage
2387 [ + + ]: 14278 : if(dt%ntypalch>0)then
2388 [ + + ]: 52 : do itypat=1,dt%ntypalch
2389 [ + + ]: 94 : sumalch=sum(dt%mixalch_orig(:,itypat,iimage))
2390 [ - + ]: 52 : if(abs(sumalch-one)>tol10)then
2391 [ # # ]: 0 : if(dt%npspalch<=6)then
2392 : 0 : write(msg, '(2a,6es12.4)' )ch10,' chkinp: mixalch(:,itypat,iimage)=',dt%mixalch_orig(:,itypat,iimage)
2393 : : end if
2394 : 0 : call wrtout(iout,msg)
2395 : 0 : call wrtout(std_out, msg)
2396 : : write(msg, '(a,i4,2a,i4,2a,f8.2,4a)' )&
2397 : 0 : 'For the alchemical atom number',itypat,ch10,&
2398 : 0 : 'image number',iimage,ch10,&
2399 : 0 : 'the sum of the pseudopotential coefficients is',sumalch,ch10,&
2400 : 0 : 'while it should be one.',ch10,&
2401 : 0 : 'Action: check the content of the input variable mixalch.'
2402 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2403 : : end if
2404 : : end do
2405 : : end if
2406 : : end do
2407 : :
2408 : : ! mixesimgf
2409 : : ! The sum of the mixing image factors must be one
2410 [ + + ]: 7009 : if(dt%imgmov==6)then
2411 [ + + ]: 18 : summix=sum(dt%mixesimgf(1:dt%nimage))
2412 [ - + ]: 6 : if(abs(summix-one)>tol10)then
2413 : 0 : write(msg, '(2a,20es12.4)' )ch10,' chkinp: mixesimgf(1:dt%nimage)=',dt%mixesimgf(1:dt%nimage)
2414 : 0 : call wrtout(iout,msg)
2415 : 0 : call wrtout(std_out, msg)
2416 : : write(msg, '(a,es12.4,4a)' )&
2417 : 0 : 'The sum of the mixing image factors is',summix,ch10,&
2418 : 0 : 'while it should be one.',ch10,&
2419 : 0 : 'Action: check the content of the input variable mixesimgf.'
2420 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2421 : : end if
2422 : : end if
2423 : :
2424 : : ! mpatpol
2425 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'mpatpol(1)',dt%mpatpol(1),1,iout)
2426 : 7009 : cond_string(1)='natom' ; cond_values(1)=natom
2427 : 7009 : call chkint_le(1,1,cond_string,cond_values,ierr,'mpatpol(2)',dt%mpatpol(2),natom,iout)
2428 : :
2429 : : ! natom
2430 [ + + ]: 7009 : if(dt%prtgeo>0)then
2431 : 53 : cond_string(1)='prtgeo' ; cond_values(1)=dt%prtgeo
2432 : 53 : call chkint_le(1,1,cond_string,cond_values,ierr,'natom',natom,9999,iout)
2433 : : end if
2434 : :
2435 : : ! nband
2436 : : ! Make sure all nband(nkpt) are > 0
2437 [ + + ]: 15772 : do isppol=1,nsppol
2438 [ + + ]: 133577 : do ikpt=1,nkpt
2439 [ - + ]: 126568 : if (dt%nband(ikpt+(isppol-1)*nkpt)<=0) then
2440 : 0 : cond_string(1)='ikpt' ; cond_values(1)=ikpt
2441 : 0 : cond_string(2)='isppol' ; cond_values(2)=isppol
2442 : 0 : call chkint_ge(0,2,cond_string,cond_values,ierr,'nband',dt%nband(ikpt+(isppol-1)*nkpt),1,iout)
2443 : : end if
2444 : : end do
2445 : : end do
2446 [ + + + + ]: 7009 : if(nproc/=1.and.nsppol==2.and.usewvl==0)then
2447 [ + + ]: 752 : do ikpt=1,nkpt
2448 [ - + ]: 752 : if (dt%nband(ikpt)/=dt%nband(ikpt+nkpt)) then
2449 : : write(msg, '(5a,i4,a,2i5,a)' )&
2450 : 0 : 'the number of bands in the spin up case must be equal to',ch10,&
2451 : 0 : 'the number of bands in the spin down case.',ch10,&
2452 : 0 : 'This is not the case for the k point number:',ikpt,&
2453 : 0 : 'The number of bands spin up and down are:',dt%nband(ikpt),dt%nband(ikpt+nkpt),&
2454 : 0 : 'Action: change nband, or use the sequential version of ABINIT.'
2455 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2456 : : end if
2457 : : end do
2458 : : end if
2459 : :
2460 : : ! nbdbuf
2461 : : ! At this stage, nbdbuf Must be greater or equal to 0, or take the special value -101.
2462 : : ! Note that other negative values are permitted in input, but immediately
2463 : : ! transformed to a fraction of the number of bands hence a positive number.
2464 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nbdbuf',dt%nbdbuf,-101,iout)
2465 [ + + ]: 7009 : if(dt%nbdbuf/=-101)then
2466 : 6994 : cond_string(1)='nbdbuf' ; cond_values(1)=dt%nbdbuf
2467 : 6994 : call chkint_ge(1,1,cond_string,cond_values,ierr,'nbdbuf',dt%nbdbuf,0,iout)
2468 : : endif
2469 : :
2470 : :
2471 : : ! nbandkss
2472 : : ! Must be greater or equal to -1
2473 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nbandkss',dt%nbandkss,-1,iout)
2474 : : ! When ionmov/=0
2475 [ + + - + ]: 7009 : if(dt%ionmov/=0 .and. dt%nbandkss/=0)then
2476 : : write(msg,'(11a)')&
2477 : 0 : 'Ions (or cell) are allowed to move (ionmov/=0),',ch10,&
2478 : 0 : 'and a _KSS file is requested (nbandkss/=0).',ch10,&
2479 : 0 : 'A _KSS file will be created at each geometry-optimisation step.',ch10,&
2480 : 0 : 'Note that this is time consuming !',ch10,&
2481 : 0 : 'Action: use datasets (one for geometry optimisation,',ch10,&
2482 : 0 : ' one for states output).'
2483 : 0 : ABI_WARNING(msg)
2484 : : end if
2485 : :
2486 : : ! nbdblock
2487 : : ! Must be greater or equal to 1
2488 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nbdblock',dt%nbdblock,1,iout)
2489 : : ! When wfoptalg==0, nbdblock must be 1
2490 [ + + ]: 7009 : if(mod(dt%wfoptalg,10)==0)then
2491 : 6292 : cond_string(1)='wfoptalg' ; cond_values(1)=dt%wfoptalg
2492 : 6292 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nbdblock',dt%nbdblock,1,(/1/),iout)
2493 : : end if
2494 : : ! When wfoptalg==2, nbdblock must be 1
2495 [ - + ]: 7009 : if(dt%wfoptalg==2)then
2496 : 0 : cond_string(1)='wfoptalg' ; cond_values(1)=dt%wfoptalg
2497 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nbdblock',dt%nbdblock,1,(/1/),iout)
2498 : : end if
2499 : : ! When wfoptalg==3, nbdblock must be 1, and iscf must be -2
2500 [ + + ]: 7009 : if(dt%wfoptalg==3)then
2501 : 2 : cond_string(1)='wfoptalg' ; cond_values(1)=dt%wfoptalg
2502 : 2 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nbdblock',dt%nbdblock,1,(/1/),iout)
2503 : 2 : call chkint_eq(1,1,cond_string,cond_values,ierr,'iscf',dt%iscf,1,(/-2/),iout)
2504 : : end if
2505 : : ! When wfoptalg==4, nbdblock must be a divisor of nband
2506 [ + + + + ]: 7009 : if(mod(dt%wfoptalg,10)==4.and.dt%optdriver==RUNL_GSTATE)then
2507 [ + + ]: 1000 : do isppol=1,nsppol
2508 [ + + ]: 3588 : do ikpt=1,nkpt
2509 [ - + ]: 3102 : if(mod(dt%nband(ikpt+(isppol-1)*nkpt),dt%nbdblock)/=0) then
2510 : : write(msg, '(5a)' )&
2511 : 0 : 'For the moment, when wfoptalg=4,',ch10,&
2512 : 0 : 'nband must be a multiple of nbdblock.',ch10,&
2513 : 0 : 'Action: check the value of the input variable nbdblock.'
2514 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2515 : : end if
2516 : : end do
2517 : : end do
2518 : : end if
2519 : :
2520 : : ! nberry
2521 : : ! must be between 0 and 20
2522 [ + + ]: 7009 : if(dt%berryopt/=0)then
2523 : 83 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nberry',dt%nberry,0,iout)
2524 : 83 : call chkint_le(0,0,cond_string,cond_values,ierr,'nberry',dt%nberry,20,iout)
2525 : : if(xmpi_paral==1)then
2526 : : ! MPI Parallel case
2527 : : if (dt%nberry/=0.and.dt%berryopt>0.and.&
2528 : : dt%berryopt/= 4.and.dt%berryopt/= 5.and.dt%berryopt/= 6.and.dt%berryopt/= 7.and.&
2529 [ + - + + ]: 83 : dt%berryopt/=14.and.dt%berryopt/=15.and.dt%berryopt/=16.and.dt%berryopt/=17) then
2530 : : write(msg,'(a,a,a,a,a,i4,a,a,a)')&
2531 : 0 : 'Berry phase calculation of polarisation with positive berryopt is not',ch10,&
2532 : 0 : 'allowed in the parallel version of ABINIT.',ch10,&
2533 : 0 : 'So, the value of nberry=',dt%nberry,' is not allowed,',ch10,&
2534 : 0 : 'Action: change berryopt to negative values or change nberry, or use the sequential version.'
2535 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2536 : : end if
2537 : : end if
2538 : : end if
2539 : :
2540 [ + + - + ]: 7009 : if (dt%optcell /=0 .and. dt%berryopt == 4) then
2541 : 0 : write(msg,'(a,a,a,a,a,a,a,a,a,a,a,a,a)') ch10,&
2542 : 0 : ' chkinp : WARNING -',ch10,&
2543 : 0 : ' Constant unreduced E calculation with relaxation of cell parameters is allowed.',ch10,&
2544 : 0 : ' But we strongly recommend users to use reduced ebar calculation (berryopt=14)',ch10,&
2545 : 0 : ' with the relaxation of cell parameters, for internal consistency purpose.',ch10, &
2546 : 0 : ' For more information, please refer to "M. Stengel, N.A. Spaldin and D.Vanderbilt,', ch10, &
2547 : 0 : ' Nat. Phys., 5, 304,(2009)" and its supplementary notes.', ch10 ! [[cite:Stengel2009]]
2548 : 0 : call wrtout(ab_out,msg)
2549 : 0 : call wrtout(std_out,msg)
2550 : : end if
2551 : :
2552 [ + + - + ]: 7009 : if (dt%optcell /=0 .and. (dt%berryopt == 6 )) then
2553 : 0 : write(msg,'(12a)') ch10,&
2554 : 0 : ' chkinp : WARNING -',ch10,&
2555 : 0 : ' Constant unreduced D calculation with relaxation of cell parameters is allowed.',ch10,&
2556 : 0 : ' But we strongly recommend users to use reduced d calculation (berryopt=16)',ch10,&
2557 : 0 : ' with the relaxation of cell parameters, for internal consistency purpose.',ch10, &
2558 : 0 : ' For more information, please refer to "M. Stengel, N.A. Spaldin and D.Vanderbilt,', ch10, &
2559 : 0 : ' Nat. Phys., 5, 304,(2009)" and its supplementary notes.' ! [[cite:Stengel2009]]
2560 : 0 : call wrtout(ab_out,msg)
2561 : 0 : call wrtout(std_out,msg)
2562 : : end if
2563 : :
2564 : : ! ndynimage
2565 : : ! Must be greater or equal to 1
2566 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'ndynimage',dt%ndynimage,1,iout)
2567 : :
2568 : : ! neb_algo
2569 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'neb_algo',dt%neb_algo,&
2570 [ + + ]: 28036 : & 3,(/NEB_ALGO_STANDARD,NEB_ALGO_IMPROVED_TAN,NEB_ALGO_CINEB/),iout)
2571 : :
2572 : : ! neb_cell_algo
2573 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'neb_cell_algo',dt%neb_cell_algo,&
2574 [ + + ]: 28036 : & 3,(/NEB_CELL_ALGO_NONE,NEB_CELL_ALGO_GSSNEB,NEB_CELL_ALGO_VCNEB/),iout)
2575 : : !Forbid fixed atoms for variable-cell NEB
2576 [ + + ]: 7009 : if (dt%neb_cell_algo/=NEB_CELL_ALGO_NONE) then
2577 [ + + + + : 9 : if (any(dt%iatfix(:,:)==1)) then
+ - - + ]
2578 : : write(msg,'(3a)') &
2579 : 0 : & 'Having fixed atoms is forbidden when performing variable-cell',ch10,&
2580 : 0 : & 'mimimum energy path searching (NEB) (imgmov=5)!'
2581 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2582 : : end if
2583 : : end if
2584 : :
2585 : : ! nfft and nfftdg
2586 : : ! Must have nfft<=nfftdg
2587 [ + + ]: 7009 : if (usepaw==1) then
2588 : 1213 : nfft =dt%ngfft(1) *dt%ngfft(2) *dt%ngfft(3)
2589 : 1213 : nfftdg=dt%ngfftdg(1)*dt%ngfftdg(2)*dt%ngfftdg(3)
2590 : 1213 : cond_string(1)='nfft' ; cond_values(1)=nfft
2591 : 1213 : call chkint(1,1,cond_string,cond_values,ierr,'nfftdg',nfftdg,1,(/0/),1,nfft,iout) ! Must be 0 or nfft
2592 : : end if
2593 : :
2594 : : ! diismemory
2595 : : ! Must be greater or equal to 1
2596 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'diismemory',dt%diismemory,1,iout)
2597 : :
2598 : : ! nimage
2599 : : ! Must be greater or equal to 1
2600 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nimage',dt%nimage,1,iout)
2601 [ - + ]: 7009 : if (usewvl==1) then
2602 : 0 : cond_string(1)='usewvl' ; cond_values(1)=usewvl
2603 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nimage',dt%nimage,1,(/1/),iout)
2604 : : end if
2605 [ + + ]: 7009 : if (optdriver/=RUNL_GSTATE) then
2606 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
2607 : 1334 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nimage',dt%nimage,1,(/1/),iout)
2608 : : end if
2609 [ + + ]: 7009 : if (dt%tfkinfunc==2) then
2610 : 6 : cond_string(1)='tfkinfunc' ; cond_values(1)=dt%tfkinfunc
2611 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nimage',dt%nimage,1,(/1/),iout)
2612 : : end if
2613 [ + + ]: 7009 : if (dt%prtxml==1) then
2614 : 1 : cond_string(1)='prtxml' ; cond_values(1)=dt%prtxml
2615 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nimage',dt%nimage,1,(/1/),iout)
2616 : : end if
2617 [ + + ]: 7009 : if (dt%imgmov==9.or.dt%imgmov==13) then
2618 [ + + - + ]: 7 : if (dt%pitransform==1.and.(mod(dt%nimage,2)/=0)) then
2619 : 0 : write(msg,'(6a)')ch10,&
2620 : 0 : 'Path-Integral Molecular Dynamics (imgmov=9,13)',ch10,&
2621 : 0 : 'in normal mode transformation (pitransform=1).',ch10,&
2622 : 0 : 'requires nimage to be even!'
2623 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2624 : : end if
2625 : : end if
2626 [ - + - - ]: 7009 : if (dt%imgmov==10.and.dt%pitransform>0) then
2627 : 0 : write(msg,'(4a)')ch10,&
2628 : 0 : 'Path-Integral Molecular Dynamics (imgmov=10) with QTB',ch10,&
2629 : 0 : 'requires primitive coordinates (pitransform=0).'
2630 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2631 : : end if
2632 : :
2633 : : ! nkpt
2634 : : ! Must be greater or equal to 1
2635 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nkpt',nkpt,1,iout)
2636 : : ! If prtdos>=2, nkpt must be greater or equal to 2
2637 [ + + ]: 7009 : if(dt%prtdos>=2)then
2638 : 48 : cond_string(1)='prtdos' ; cond_values(1)=dt%prtdos
2639 : 48 : call chkint_ge(1,1,cond_string,cond_values,ierr,'nkpt',nkpt,2,iout)
2640 : : end if
2641 : : ! Must be smaller than 50 if iscf=-2 (band structure)
2642 : : ! while prteig=0 and prtvol<2, except if kptopt>0
2643 [ + + + + : 7009 : if(dt%iscf==-2 .and. dt%prteig==0 .and. dt%prtvol<2 .and. dt%kptopt<=0)then
+ - - + ]
2644 : 0 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
2645 : 0 : cond_string(2)='prteig' ; cond_values(2)=dt%prteig
2646 : 0 : cond_string(3)='prtvol' ; cond_values(3)=dt%prtvol
2647 : 0 : call chkint_le(1,3,cond_string,cond_values,ierr,'nkpt',nkpt,50,iout)
2648 : : end if
2649 : :
2650 : : ! nline
2651 : : ! Must be equal to mdeg_filter for filtering algorithms
2652 [ + + ]: 7009 : if (mod(dt%wfoptalg,10) == 1) then
2653 [ - + ]: 216 : if (dt%nline/=dt%mdeg_filter) then
2654 : : write(msg,'(5a)') &
2655 : 0 : "If you use a subspace filtering algorithm to optimize wavefunctions,",ch10,&
2656 : 0 : "the degree of the polynomial filter (i.e. mdeg_filter) must be equal to",ch10,&
2657 : 0 : "the value of nline parameter (which is obsolete for filtering algorithms)!"
2658 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2659 : : end if
2660 : : end if
2661 : :
2662 : : ! nloalg(1)= nloc_alg
2663 [ + + ]: 7009 : if(dt%useylm==0) then
2664 : : ! Must be 2, 3, 4
2665 : 5659 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nloc_alg',dt%nloalg(1),3,(/2,3,4/),iout)
2666 : : else
2667 : : ! Must be between 2 and 10
2668 : 1350 : 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)
2669 : : end if
2670 : :
2671 : : ! nloc_mem= nloalg(2)*(nloalg(3)+1)
2672 : : ! nloalg(2) must be -1 or 1 ; nloalg(3) is 0 or 1.
2673 : 7009 : nloc_mem=dt%nloalg(2)*(dt%nloalg(3)+1)
2674 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nloc_mem',nloc_mem,4,(/-2,-1,1,2/),iout)
2675 : :
2676 : : ! npband
2677 : : ! Must be greater or equal to 1
2678 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'npband',dt%npband,1,iout)
2679 : :
2680 : : ! npfft
2681 : : ! Must be greater or equal to 1
2682 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'npfft',dt%npfft,1,iout)
2683 : :
2684 : : ! If usepaw==1 and pawmixdg==0, npfft must be equal to 1
2685 [ + + + + ]: 7009 : if(usepaw==1 .and. dt%pawmixdg==0)then
2686 : 1020 : cond_string(1)='usepaw ' ; cond_values(1)=usepaw
2687 : 1020 : cond_string(2)='pawmixdg' ; cond_values(2)=dt%pawmixdg
2688 : 1020 : call chkint_eq(1,2,cond_string,cond_values,ierr,'npfft',dt%npfft,1,(/1/),iout)
2689 : : end if
2690 : : #ifdef HAVE_OPENMP
2691 : : if (dt%wfoptalg==114 .or. dt%wfoptalg==1 .or. dt%wfoptalg==111 .or. dt%wfoptalg==112) then
2692 : : if ( nthreads > 1 ) then
2693 : : if ( dt%npfft > 1 ) then
2694 : : write(msg,'(4a,i4,a,i4,a)') "Using LOBPCG algorithm (wfoptalg=114), the FFT parallelization is not ",&
2695 : : "compatible with multiple threads.",ch10,"Please set npfft to 1 (currently npfft=",dt%npfft,&
2696 : : ") or export OMP_NUM_THREADS=1 (currently: the number of threads is ",nthreads,")"
2697 : : ABI_ERROR_NOSTOP(msg, ierr)
2698 : : end if
2699 : : if ( dt%npspinor > 1 ) then
2700 : : write(msg,'(4a,i1,a,i4,a)') "Using LOBPCG algorithm (wfoptalg=114), the parallelization on spinorial components is not",&
2701 : : " compatible with multiple threads.",ch10,"Please set npspinor to 1 (currently npspinor=",dt%npspinor,&
2702 : : ") or export OMP_NUM_THREADS=1 (currently: the number of threads is ",nthreads,")"
2703 : : ABI_ERROR_NOSTOP(msg, ierr)
2704 : : end if
2705 : : if ( dt%bandpp>1.and.fftalga==FFT_SG ) then
2706 : : write(msg,'(4a,i1,a,i4,a)') "To use bandpp > 1 and nthreads > 1 is not possible with S. Goedecker FFT (fftalg=1XX).",ch10,&
2707 : : "Change nthreads, bandpp, or fftalg (for example fftalg=401)."
2708 : : ABI_ERROR_NOSTOP(msg, ierr)
2709 : : end if
2710 : : end if
2711 : : end if
2712 : : #endif
2713 : : !Not yet implemented
2714 [ + + - + ]: 7009 : if ((dt%wfoptalg==111 .or. dt%wfoptalg==112) .and. dt%npfft > 1) then
2715 : 0 : write(msg,'(5a,i3,5a)') "The FFT parallelization (npfft>1) is not compatible ",&
2716 : 0 : & "with Chebyshev filtering algorithm (wfoptalg=111)!",ch10,&
2717 : 0 : & "Please use multithreading instead (export OMP_NUM_THREADS=...)",&
2718 : 0 : & " and set npfft to 1 (currently npfft=",dt%npfft,&
2719 : : #ifdef HAVE_OPENMP
2720 : : & ")."
2721 : : #else
2722 : 0 : & ").",ch10,"But for that, you need to recompile ABINIT for multithreading,",ch10,&
2723 : 0 : & "setting --enable-openmp at configure stage."
2724 : : #endif
2725 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2726 : : end if
2727 : :
2728 : : ! npimage
2729 : : ! Must be greater or equal to 1
2730 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'npimage',dt%npimage,1,iout)
2731 : : ! At present, parallelism over images is not coded ...
2732 : : ! call chkint_eq(0,0,cond_string,cond_values,ierr,'npimage',dt%npimage,1,(/1/),iout)
2733 : :
2734 : : ! np_spkpt
2735 : : ! Must be greater or equal to 1
2736 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'np_spkpt',dt%np_spkpt,1,iout)
2737 : :
2738 : : ! nppert
2739 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nppert',dt%nppert,1,iout)
2740 : :
2741 : : ! nproc
2742 [ + + + + : 7009 : if (response==1.and.nsppol==2.and.nproc>1.and.modulo(nproc,2)>0) then
+ + - + ]
2743 : : write(msg,'(3a)' ) &
2744 : 0 : 'For DFPT parallel calculations on spin-polarized systems (nsppol=2),',ch10,&
2745 : 0 : 'the number of processors must be even!'
2746 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2747 : : end if
2748 : :
2749 : : ! nproj
2750 : : ! If there is more than one projector for some angular momentum channel of some pseudopotential
2751 : : ! do ilang=0,3
2752 : : ! nprojmax(ilang)=pspheads(1)%nproj(ilang)
2753 : : ! if(npsp>=2)then
2754 : : ! do ii=2,npsp
2755 : : ! nprojmax(ilang)=max(pspheads(ii)%nproj(ilang),nprojmax(ilang))
2756 : : ! end do
2757 : : ! end if
2758 : : ! end do
2759 : :
2760 : : ! npspinor
2761 : : ! Must be equal to 1 or 2
2762 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'npspinor',dt%npspinor,2,(/1,2/),iout)
2763 : : ! If nspinor==1, npspinor must be equal to 1
2764 [ + + ]: 7009 : if(dt%nspinor==1 )then
2765 : 6654 : cond_string(1)='nspinor' ; cond_values(1)=dt%nspinor
2766 : 6654 : call chkint_eq(0,1,cond_string,cond_values,ierr,'npspinor',dt%npspinor,1,(/1/),iout)
2767 : : end if
2768 : : ! When NC+SOC with useylm=1 (nonlop_ylm pathway), spinor parallelism (npspinor>1) is incompatible
2769 [ + + + + : 7009 : if (dt%nspinor==2 .and. dt%usepaw==0 .and. dt%useylm==1 .and. dt%npspinor>1) then
+ + - + ]
2770 : 0 : write(msg,'(3a)') 'NC+SOC with useylm=1 (nonlop_ylm pathway) does not support spinor parallelism.',ch10,&
2771 : 0 : & 'Action: set npspinor=1 (or use useylm=0, or use PAW pseudopotentials).'
2772 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2773 : : end if
2774 : :
2775 : : ! npvel (must be positive)
2776 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'npvel',dt%npvel,0,iout)
2777 : :
2778 : : ! npwkss
2779 : : ! Must be greater or equal to -1
2780 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'npwkss',dt%npwkss,-1,iout)
2781 : :
2782 : : ! nqpt
2783 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nqpt',dt%nqpt,2,(/0,1/),iout)
2784 : :
2785 : : ! nscforder
2786 : 7009 : 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)
2787 : :
2788 : : ! nshiftk
2789 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nshiftk',dt%nshiftk,8,(/1,2,3,4,5,6,7,8/),iout)
2790 : : ! If chksymbreak=1, nshiftk must be equal to 1, 2, 4.
2791 [ + + ]: 7009 : if(dt%chksymbreak==1 )then
2792 : 6768 : cond_string(1)='chksymbreak' ; cond_values(1)=dt%chksymbreak
2793 : 6768 : call chkint_eq(0,1,cond_string,cond_values,ierr,'nshiftk',dt%nshiftk,3,(/1,2,4/),iout)
2794 : : end if
2795 : :
2796 : : ! nspden
2797 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nspden',nspden,3,(/1,2,4/),iout)
2798 : :
2799 [ + + ]: 7009 : if(nsppol==2)then ! When nsppol=2, nspden must be 2
2800 : 1754 : cond_string(1)='nsppol' ; cond_values(1)=nsppol
2801 : 1754 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspden',nspden,1,(/2/),iout)
2802 : : end if
2803 [ + + + + : 7009 : if(nspden==2 .and. nsppol==1 .and. response==1)then
- + ]
2804 : : write(msg,'(13a)')&
2805 : 0 : 'nspden==2 together with nsppol==1 is not allowed',ch10,&
2806 : 0 : 'for response function calculations.',ch10,&
2807 : 0 : 'For antiferromagnetic materials, use nspden==2 and nsppol=2.',ch10,&
2808 : 0 : 'In this case, Shubnikov symmetries will be used to decrease',ch10,&
2809 : 0 : 'the number of perturbations. In a future version, it will also be',ch10,&
2810 : 0 : 'used to decrease the number of spin components (to be coded).',ch10,&
2811 : 0 : 'Action: change nsppol to 1, or check nspden.'
2812 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2813 : : end if
2814 [ + + + + ]: 7009 : if(nspden==4.and.response==1)then
2815 : : write(msg,'(3a)')&
2816 : 24 : 'nspden==4 allowed in response formalism.',ch10,&
2817 : 48 : 'BUT Non collinear magnetism under development in perturbative treatment.'
2818 : 24 : ABI_WARNING(msg)
2819 : : end if
2820 : : ! TR symmetry not allowed for NC magnetism, in the present version
2821 : : ! (to be investigated further)
2822 [ + + - + ]: 7009 : if (nspden==4.and.(dt%kptopt==1.or.dt%kptopt==2)) then
2823 : 0 : write(msg, '(8a)' ) ch10,&
2824 : 0 : 'When non-collinear magnetism is activated (nspden=4),',ch10,&
2825 : 0 : 'time-reversal symmetry cannot be used in the present',ch10,&
2826 : 0 : 'state of the code (to be checked and validated).',ch10,&
2827 : 0 : 'Action: choose kptopt different from 1 or 2.'
2828 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2829 : : end if
2830 : : ! When densfor_pred<0 or 3, nspden must be 1 or 2
2831 [ + + ]: 7009 : if(dt%densfor_pred<0.or.dt%densfor_pred==3)then
2832 : 2 : cond_string(1)='densfor_pred' ; cond_values(1)=dt%densfor_pred
2833 : 2 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspden',nspden,2,(/1,2/),iout)
2834 : : end if
2835 : : ! When ionmov=4 and iscf>10, nspden must be 1 or 2
2836 [ + + - + ]: 7009 : if(dt%ionmov==4.and.dt%iscf>10)then
2837 : 0 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
2838 : 0 : cond_string(2)='iscf' ; cond_values(2)=dt%iscf
2839 : 0 : call chkint_eq(1,2,cond_string,cond_values,ierr,'nspden',nspden,2,(/1,2/),iout)
2840 : : end if
2841 : : ! When iprcel>49, nspden must be 1 or 2
2842 [ + + ]: 7009 : if(mod(dt%iprcel,100)>49)then
2843 : 5 : cond_string(1)='iprcel' ; cond_values(1)=dt%iprcel
2844 : 5 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspden',nspden,2,(/1,2/),iout)
2845 : : end if
2846 [ + + - + ]: 7009 : if(xc_is_mgga.and.nspden==4)then
2847 : : write(msg, '(3a)' )&
2848 : 0 : 'The meta-GGA XC kernel is not yet implemented for non-colinear magnetism case',ch10, &
2849 : 0 : 'Please use "nspden=1 or 2".'
2850 : 0 : ABI_ERROR(msg)
2851 : : end if
2852 : : ! When abs(usepawu) is not 0, 1, 4, 10 or 14, nspden must be 1 or 2
2853 : : if (abs(dt%usepawu)/=0 .and. abs(dt%usepawu)/=1 .and. abs(dt%usepawu)/=4 .and. &
2854 [ + + + + : 7009 : abs(dt%usepawu)/=10 .and. abs(dt%usepawu)/=14 )then
+ + ]
2855 : 6 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
2856 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspden',nspden,2,(/1,2/),iout)
2857 : : end if
2858 : :
2859 : : ! nspinor
2860 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nspinor',nspinor,2,(/1,2/),iout)
2861 [ + + ]: 7009 : if(nspden==2)then ! When nspden=2, nspinor must be 1
2862 : 1791 : cond_string(1)='nspden' ; cond_values(1)=nspden
2863 : 1791 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',nspinor,1,(/1/),iout)
2864 : : end if
2865 : :
2866 [ + + ]: 7009 : if(nspden==4)then ! When nspden=4, nspinor must be 2
2867 : 180 : cond_string(1)='nspden' ; cond_values(1)=nspden
2868 : 180 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',nspinor,1,(/2/),iout)
2869 : : end if
2870 : : ! When iscf=-1, nspinor must be 1
2871 [ + + ]: 7009 : if(dt%iscf==-1)then
2872 : 22 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
2873 : : ! Make sure that nsppol is 1
2874 : 22 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',nspinor,1,(/1/),iout)
2875 : : end if
2876 : : ! spin-orbit is not implemented for the strain perturbation
2877 [ + + ]: 7009 : if(dt%rfstrs/=0)then
2878 : 37 : cond_string(1)='rfstrs' ; cond_values(1)=dt%rfstrs
2879 : 37 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',nspinor,1,(/1/),iout)
2880 : : end if
2881 : : ! When usepawu=2 or -2, nspinor must be 1
2882 [ + + ]: 7009 : if(abs(dt%usepawu)==2)then
2883 : 6 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
2884 : : ! Make sure that nspinor is 1
2885 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',nspinor,1,(/1/),iout)
2886 : : end if
2887 : :
2888 : : ! nsppol
2889 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'nsppol',nsppol,2,(/1,2/),iout)
2890 : :
2891 : : ! nstep
2892 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nstep',dt%nstep,0,iout)
2893 [ + + ]: 7009 : if(dt%nstep==0)then
2894 : : ! nstep==0 computation of energy not yet implemented with Fock term, see m_energy.F90
2895 : 38 : cond_string(1)='usefock' ; cond_values(1)=dt%usefock
2896 [ + - ]: 38 : if(dt%usefock/=1) then
2897 : 38 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usefock',dt%usefock,1,(/0/),iout)
2898 : : else
2899 : : write(msg,'(a)')&
2900 : 0 : 'For usefock=1 and nstep=0, the Fock energy is not available and will not be computed.'
2901 : 0 : ABI_WARNING(msg)
2902 : : endif
2903 : : endif
2904 : :
2905 : : ! nsym
2906 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nsym',dt%nsym,1,iout)
2907 : : ! check if nsym=1 in phonon calculation in finite electric field
2908 [ + + + + ]: 7009 : if (response==1.and.&
2909 : : (dt%berryopt== 4.or.dt%berryopt== 6.or.dt%berryopt== 7.or.&
2910 : : dt%berryopt==14.or.dt%berryopt==16.or.dt%berryopt==17)) then
2911 : 1 : cond_string(1)='response' ; cond_values(1)=response
2912 : 1 : cond_string(2)='berryopt' ; cond_values(2)=dt%berryopt
2913 : 1 : call chkint_eq(1,2,cond_string,cond_values,ierr,'nsym',dt%nsym,1,(/1/),iout)
2914 : : end if
2915 : :
2916 : : ! ntime
2917 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'ntime',dt%ntime,0,iout)
2918 : :
2919 : : ! ntimimage
2920 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'ntimimage',dt%ntimimage,1,iout)
2921 : :
2922 : : ! ntypalch
2923 [ + + ]: 7009 : if (usepaw==1) then
2924 : 1213 : cond_string(1)='usepaw' ; cond_values(1)=dt%usepaw
2925 : 1213 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ntypalch',dt%ntypalch,1,(/0/),iout)
2926 : : end if
2927 : :
2928 : : ! nucdipmom
2929 : :
2930 [ + + + + : 225829 : if (any(abs(dt%nucdipmom)>tol8)) then
+ + + + ]
2931 : :
2932 : : ! !nucdipmom requires PAW
2933 : : !if(usepaw/=1)then
2934 : : ! write(msg, '(3a)' )&
2935 : : ! 'Nuclear dipole moments (variable nucdipmom or atndlist) input as nonzero but PAW not activated => stop',ch10,&
2936 : : ! 'Action: re-run with PAW '
2937 : : ! ABI_ERROR_NOSTOP(msg, ierr)
2938 : : !end if
2939 : :
2940 : : ! paral_atom not allowed at present
2941 : 48 : call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,1,(/0/),iout)
2942 : :
2943 : : ! nucdipmom with PAW requires complex rhoij
2944 [ + + - + ]: 48 : if((usepaw.EQ.1).AND.(dt%pawcpxocc.NE.2))then
2945 : : write(msg, '(3a)' )&
2946 : 0 : 'Nuclear dipole moments (variable nucdipmom or atndlist) require complex rhoij => stop',ch10,&
2947 : 0 : 'Action: re-run with pawcpxocc = 2 '
2948 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2949 : : end if
2950 : :
2951 : : ! nucdipmom requires no force or stress calculation
2952 [ + - - + ]: 48 : if(dt%optforces/=0 .OR. dt%optstress/=0)then
2953 : : write(msg, '(3a)' )&
2954 : 0 : 'Nuclear dipole moments (variable nucdipmom or atndlist) cannot be used with force or stress calculations => stop',ch10,&
2955 : 0 : 'Action: re-run with optforces = 0 and optstress = 0 '
2956 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2957 : : end if
2958 : :
2959 : : ! nucdipmom requires kptopt 0, 3, or 4 (no time reversal symmetry allowed)
2960 [ - + ]: 48 : if( (dt%kptopt .EQ. 1) .OR. (dt%kptopt .EQ. 2) ) then
2961 : : write(msg, '(a,i4,a,a,a)' )&
2962 : 0 : ' Nuclear dipole moments (variable nucdipmom or atndlist) break time reversal symmetry but kptopt = ',dt%kptopt,&
2963 : 0 : ' => stop ',ch10,&
2964 : 0 : 'Action: re-run with kptopt of 0, 3 or 4'
2965 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2966 : : end if
2967 : :
2968 : : !! nucdipmom is not currently compatible with spinat (this is necessary because both are used in symfind)
2969 : : !if( any(abs(dt%spinat) > tol8) ) then
2970 : : ! write(msg, '(3a)' )&
2971 : : ! ' Nuclear dipole moments (variable nucdipmom or atndlist) input as nonzero but spinat is also nonzero => stop',ch10,&
2972 : : ! 'Action: re-run with spinat zero '
2973 : : ! ABI_ERROR_NOSTOP(msg, ierr)
2974 : : !end if
2975 : :
2976 : : end if
2977 : :
2978 : : ! nzchempot
2979 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'nzchempot',dt%nzchempot,0,iout)
2980 : : ! Cannot be used with response functions at present
2981 [ + + ]: 7009 : if (response==1) then
2982 : 755 : cond_string(1)='response' ; cond_values(1)=response
2983 : 755 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nzchempot',dt%nzchempot,1,(/0/),iout)
2984 : : end if
2985 [ + + ]: 7009 : if(dt%nzchempot>0)then
2986 [ + + ]: 21 : do itypat=1,dt%ntypat
2987 [ + + ]: 28 : do iz=2,dt%nzchempot
2988 : 14 : dz=dt%chempot(1,iz,itypat)-dt%chempot(1,iz-1,itypat)
2989 [ - + ]: 28 : if(dz<-tol12)then
2990 : : write(msg, '(a,2i6,a,a,d17.10,a,a, a,d17.10,a,a, a,a,a)' )&
2991 : 0 : ' For izchempot,itypat=',iz,itypat,ch10,&
2992 : 0 : ' chempot(1,izchempot-1,itypat) = ',dt%chempot(1,iz-1,itypat),' and', ch10,&
2993 : 0 : ' chempot(1,izchempot ,itypat) = ',dt%chempot(1,iz ,itypat),',',ch10,&
2994 : 0 : ' while they should be ordered in increasing values =>stop',ch10,&
2995 : 0 : 'Action: correct chempot(1,*,itypat) in input file.'
2996 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
2997 : : end if
2998 : : end do
2999 : 14 : dz=dt%chempot(1,dt%nzchempot,itypat)-dt%chempot(1,1,itypat)
3000 [ - + ]: 21 : if(dz>one)then
3001 : : write(msg, '(a,2i6,a,a,d17.10,a,a, a,d17.10,a,a, a,a,a)' )&
3002 : 0 : ' For nzchempot,itypat=',dt%nzchempot,itypat,ch10,&
3003 : 0 : ' chempot(1,1,itypat) = ',dt%chempot(1,1,itypat),' and', ch10,&
3004 : 0 : ' chempot(1,nzchempot ,itypat) = ',dt%chempot(1,dt%nzchempot,itypat),'.',ch10,&
3005 : 0 : ' However, the latter should, at most, be one more than the former =>stop',ch10,&
3006 : 0 : 'Action: correct chempot(1,nzchempot,itypat) in input file.'
3007 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3008 : : end if
3009 : : end do
3010 : : end if
3011 : :
3012 : : ! occ
3013 : : ! Do following tests only for occopt==0 or 2, when occupation numbers are needed
3014 [ + + + + : 7009 : if ((dt%iscf>0.or.dt%iscf==-1.or.dt%iscf==-3) .and. (dt%occopt==0 .or. dt%occopt==2) ) then
+ + ]
3015 [ + + ]: 919 : do iimage=1,dt%nimage
3016 : : ! make sure occupation numbers (occ(n)) were defined:
3017 : 463 : sumocc=zero
3018 : 463 : bantot=0
3019 [ + + ]: 1163 : do isppol=1,nsppol
3020 [ + + ]: 2286 : do ikpt=1,nkpt
3021 [ + + ]: 11414 : do iband=1,dt%nband(ikpt+(isppol-1)*nkpt)
3022 : 9591 : bantot=bantot+1
3023 : 9591 : sumocc=sumocc+dt%occ_orig(bantot,iimage)
3024 [ - + ]: 10714 : if (dt%occ_orig(bantot,iimage)<-tol8) then
3025 : : write(msg, '(a,3i6,a,e20.10,a,a,a)' )&
3026 : 0 : 'iband,ikpt,iimage=',iband,ikpt,iimage,' has negative occ=',dt%occ_orig(bantot,iimage),' =>stop',ch10,&
3027 : 0 : 'Action: correct this occupation number in input file.'
3028 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3029 : : end if
3030 : : end do
3031 : : end do
3032 : : end do
3033 [ - + ]: 919 : if (sumocc<=1.0d-8) then
3034 : : write(msg, '(a,1p,e20.10,a,a,a)')&
3035 : 0 : 'Sum of occ=',sumocc, ' =>occ not defined => stop',ch10,&
3036 : 0 : 'Action: correct the array occ in input file.'
3037 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3038 : : end if
3039 : : enddo
3040 : : end if
3041 : :
3042 : : ! occopt
3043 : 7009 : 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)
3044 : : ! When prtdos==1 or 4, occopt must be between 3 and 8
3045 [ + + ]: 7009 : if(dt%prtdos==1.or.dt%prtdos==4)then
3046 : 9 : cond_string(1)='prtdos' ; cond_values(1)=dt%prtdos
3047 : : ! Make sure that occopt is 3,4,5,6,7, or 8
3048 : 9 : call chkint_eq(1,1,cond_string,cond_values,ierr,'occopt',dt%occopt,7,(/3,4,5,6,7,8,9/),iout)
3049 : : end if
3050 : : ! When nsppol==2 and spinmagntarget is the default value (-99.99d0), occopt cannot be 1.
3051 [ + + + + : 7009 : if(nsppol==2.and.dt%occopt==1.and.abs(dt%spinmagntarget+99.99d0)<tol8)then
+ + ]
3052 [ + - - + ]: 8 : if(natom/=1 .or. abs(dt%znucl(dt%typat(1))-one)>tol8)then
3053 : : write(msg,'(a,i3,2a,i3,4a,f7.2,7a)' )&
3054 : 0 : 'This is a calculation with spin-up and spin-down wavefunctions, ... nsppol=',nsppol,ch10,&
3055 : 0 : 'in which the occupation numbers are to be determined automatically. ... occopt=',dt%occopt,ch10,&
3056 : 0 : 'However, in this case, the target total spin magnetization',ch10,&
3057 : 0 : 'must be specified, while the default value is observed. ... spinmagntarget=',dt%spinmagntarget,ch10,&
3058 : 0 : 'Action: if you are doing an antiferromagnetic calculation, please use nsppol=1 with nspden=2;',ch10,&
3059 : 0 : 'on the other hand, if you are doing a ferromagnetic calculation, either specify your own spinmagntarget,',ch10,&
3060 : 0 : 'or let the code determine the total spin-polarization, by using a metallic value for occopt (e.g. 7 or 4 ...).'
3061 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3062 : : end if
3063 : : end if
3064 : :
3065 : : ! optcell
3066 : 7009 : 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)
3067 : : ! With dt%berryopt=4, one must have optcell==0
3068 : : ! if(dt%berryopt==4)then
3069 : : ! cond_string(1)='berryopt' ; cond_values(1)=dt%berryopt
3070 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'optcell',dt%optcell,1,(/0/),iout)
3071 : : ! end if
3072 : :
3073 : : ! optdcmagpawu
3074 [ + + + + ]: 7009 : if (dt%usepawu/=0.and.dt%nspden==4) then
3075 : 25 : call chkint_eq(0,0,cond_string,cond_values,ierr,'optdcmagpawu',dt%optdcmagpawu,3,(/1,2,3/),iout)
3076 : : end if
3077 : :
3078 : : ! Check the value of optdriver
3079 : : call chkint_eq(0, 0, cond_string, cond_values, ierr, 'optdriver', optdriver, 12,&
3080 : : [RUNL_GSTATE,RUNL_RESPFN,RUNL_SCREENING,RUNL_SIGMA,RUNL_NONLINEAR,RUNL_GWR, RUNL_BSE, &
3081 : 7009 : RUNL_GWLS, RUNL_WFK,RUNL_EPH,RUNL_LONGWAVE,RUNL_RTTDDFT], iout)
3082 : :
3083 [ + + + + : 7009 : if (response==1.and.all(dt%optdriver/=[RUNL_RESPFN,RUNL_NONLINEAR,RUNL_LONGWAVE])) then
- + ]
3084 : : write(msg,'(a,i3,3a,13(a,i2),4a)' )&
3085 : 0 : 'The input variable optdriver=',dt%optdriver,ch10,&
3086 : 0 : 'This is in conflict with the values of the other input variables,',ch10,&
3087 : 0 : 'rfphon=',dt%rfphon,' rfddk=',dt%rfddk,' rf2_dkdk=',dt%rf2_dkdk,' rf2_dkde=',dt%rf2_dkde,&
3088 : 0 : ' rfelfd=',dt%rfelfd,' rfmagn=',dt%rfmagn,' rfstrs=',dt%rfstrs,&
3089 : 0 : ' d3e_pert1_elfd=',dt%d3e_pert1_elfd,' d3e_pert2_elfd=',dt%d3e_pert2_elfd,' d3e_pert3_elfd=',dt%d3e_pert3_elfd,&
3090 : 0 : ' d3e_pert1_phon=',dt%d3e_pert1_phon,' d3e_pert2_phon=',dt%d3e_pert2_phon,' d3e_pert3_phon=',dt%d3e_pert3_phon,ch10,&
3091 : 0 : 'Action: check the values of optdriver, rfphon, rfddk, rf2dkdk, rf2dkde, rfelfd, rfmagn, rfstrs,',ch10,&
3092 : 0 : 'd3e_pert1_elfd, d3e_pert2_elfd, d3e_pert3_elfd, d3e_pert1_phon, d3e_pert2_phon, and d3e_pert3_phon in your input file.'
3093 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3094 : : end if
3095 [ + + + + : 28036 : if (response==1 .and. (sum(dt%qptn(:)**2)>tol12 .or. nspden==4) .and. &
+ + + + +
+ - + -
- ]
3096 : : .not.(dt%kptopt==3 .or. dt%kptopt==0 .or. dt%nsym==1 .or. dt%iscf<0)) then
3097 : : write(msg,'(a,i3,2a,a,3f16.6,2a,2a,a)' )&
3098 : 0 : 'The input variable optdriver=',dt%optdriver,' which implies response functions.',ch10,&
3099 : 0 : 'Also qptn=',dt%qptn(:),' that is non-zero, or one has a calculation with non-collinear magnetism.',ch10,&
3100 : 0 : 'This requires kptopt 3 (or 0 for expert users) or nsym=1, or non-self-consistent calculation (iscf<0).',ch10,&
3101 : 0 : 'Set kptopt to 3 to let the code reduce the k with the correct small group of symmetries.'
3102 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3103 : : end if
3104 [ + + + + : 28036 : if (response==1 .and. (sum(dt%qptn(:)**2)<tol12 .and. nspden/=4) .and. &
+ + + + +
+ + + - +
- - ]
3105 : : .not.(dt%kptopt==3 .or. dt%kptopt==0 .or. dt%kptopt==2 .or. dt%nsym==1 .or. dt%iscf<0)) then
3106 : : write(msg,'(a,i3,2a,2a,2a,a)' )&
3107 : 0 : 'The input variable optdriver=',dt%optdriver,' which implies response functions.',ch10,&
3108 : 0 : 'Also qptn is null, and there is no non-collinear magnetism.',ch10,&
3109 : 0 : 'This requires kptopt 3 or 2 (or 0 for expert users) or nsym=1, or non-self-consistent calculation (iscf<0).',ch10,&
3110 : 0 : 'Set kptopt to 2 to let the code reduce the k with the correct small group of symmetries.'
3111 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3112 : : end if
3113 [ + + ]: 7009 : if(usepaw==1)then
3114 : : ! Is optdriver compatible with PAW?
3115 : 1213 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3116 : : call chkint_eq(1,1,cond_string,cond_values,ierr,'optdriver',optdriver,9,&
3117 : 1213 : [RUNL_GSTATE,RUNL_RESPFN,RUNL_SCREENING,RUNL_SIGMA,RUNL_BSE,RUNL_WFK,RUNL_NONLINEAR,RUNL_RTTDDFT,RUNL_GWR],iout)
3118 : : end if
3119 : :
3120 : : ! Linear and Non-linear response calculations
3121 : : ! Non-linear response not compatible with spinors
3122 [ + + ]: 7009 : if(nspinor/=1)then
3123 : 355 : cond_string(1)='nspinor' ; cond_values(1)=nspinor
3124 : 355 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_NONLINEAR/),iout)
3125 : : end if
3126 : : ! Non-linear response only for insulators
3127 [ + + ]: 7009 : if(dt%occopt/=1 .and. dt%occopt/=2)then
3128 : 2789 : cond_string(1)='occopt' ; cond_values(1)=dt%occopt
3129 : 2789 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,2,(/RUNL_NONLINEAR,RUNL_LONGWAVE/),iout)
3130 : : end if
3131 : : ! Non-linear response not compatible with mkmem=0
3132 [ - + ]: 7009 : if(dt%mkmem==0)then
3133 : 0 : cond_string(1)='mkmem' ; cond_values(1)=dt%mkmem
3134 : 0 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_NONLINEAR/),iout)
3135 : : end if
3136 : : ! Longwave needs all k-points
3137 [ + + ]: 7009 : if(dt%kptopt==1 .or. dt%kptopt==4) then
3138 : 2336 : cond_string(1)='kptopt' ; cond_values(1)=dt%kptopt
3139 : 2336 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
3140 : : end if
3141 : :
3142 : : ! dkdk and dkde non-linear response only for occopt=1 (insulators)
3143 [ + + ]: 7009 : if (dt%rf2_dkdk==1 .or. dt%rf2_dkdk==2 .or. dt%rf2_dkdk==3) then
3144 : 18 : cond_string(1)='rf2_dkdk' ; cond_values(1)=dt%rf2_dkdk
3145 : 18 : call chkint_eq(1,1,cond_string,cond_values,ierr,'occopt',dt%occopt,1,(/1/),iout)
3146 : : end if
3147 [ + + ]: 7009 : if (dt%rf2_dkdk/=0) then
3148 : 18 : cond_string(1)='rf2_dkdk' ; cond_values(1)=dt%rf2_dkdk
3149 : 18 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useylm',dt%useylm,1,(/1/),iout)
3150 : : end if
3151 : :
3152 [ + + ]: 7009 : if (dt%rf2_dkde==1) then
3153 : 7 : cond_string(1)='rf2_dkde' ; cond_values(1)=dt%rf2_dkde
3154 : 7 : call chkint_eq(1,1,cond_string,cond_values,ierr,'occopt',dt%occopt,1,(/1/),iout)
3155 : : end if
3156 [ + + ]: 7009 : if (dt%rf2_dkde/=0) then
3157 : 7 : cond_string(1)='rf2_dkde' ; cond_values(1)=dt%rf2_dkde
3158 : 7 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useylm',dt%useylm,1,(/1/),iout)
3159 : : end if
3160 : :
3161 : : ! PEAD non-linear response only for occopt=1 (insulators)
3162 [ + + + - ]: 7009 : if(dt%usepead==0.and.dt%optdriver==RUNL_NONLINEAR)then
3163 : 7 : cond_string(1)='usepead' ; cond_values(1)=dt%usepead
3164 : 7 : cond_string(2)='optdriver' ; cond_values(2)=dt%optdriver
3165 : 7 : call chkint_eq(1,2,cond_string,cond_values,ierr,'occopt',dt%occopt,1,(/1/),iout)
3166 : : end if
3167 : : ! PAW non-linear response only with DFPT (PEAD not allowed)
3168 [ + + + + ]: 7009 : if(usepaw==1.and.dt%optdriver==RUNL_NONLINEAR)then
3169 : 4 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3170 : 4 : cond_string(2)='optdriver' ; cond_values(2)=dt%optdriver
3171 : 4 : call chkint_eq(1,2,cond_string,cond_values,ierr,'usepead',dt%usepead,1,(/0/),iout)
3172 : 4 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3173 : 4 : cond_string(2)='optdriver' ; cond_values(2)=dt%optdriver
3174 : 4 : call chkint_eq(1,2,cond_string,cond_values,ierr,'pawxcdev',dt%pawxcdev,1,(/0/),iout)
3175 : : end if
3176 : : ! Non-linear response not compatible with autoparal
3177 [ + + ]: 7009 : if(dt%optdriver==RUNL_NONLINEAR)then
3178 : 28 : cond_string(1)='optdriver' ; cond_values(1)=dt%optdriver
3179 : 28 : call chkint_eq(1,1,cond_string,cond_values,ierr,'autoparal',dt%autoparal,1,(/0/),iout)
3180 : : end if
3181 : : ! !Linear Response function only for LDA/GGA
3182 : : ! allowed=((xc_is_lda.or.xc_is_gga.or.dt%ixc==0).and.dt%ixc/=50)
3183 : : ! if(.not.allowed)then
3184 : : ! cond_string(1)='ixc' ; cond_values(1)=dt%ixc
3185 : : ! call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_RESPFN/),iout)
3186 : : ! end if
3187 : : !PAW+Linear Response+GGA function restricted to pawxcdev=0
3188 : : !PAW+response_to_strain only allowed for LDA
3189 [ + + + + ]: 7009 : if (dt%usepaw==1.and.dt%optdriver==RUNL_RESPFN) then
3190 [ + + + + : 117 : if( xc_is_gga.and. &
+ - + + +
- - + ]
3191 : : (dt%rfphon/=0.or.dt%rfelfd==1.or.dt%rfelfd==3.or.dt%rfstrs/=0.or.dt%rf2_dkde/=0) ) then
3192 [ - + ]: 6 : if (dt%pawxcdev/=0)then
3193 : : write(msg,'(7a)' )&
3194 : 0 : 'You are performing a DFPT+PAW calculation using a GGA XC functional:',ch10,&
3195 : 0 : ' This is restricted to pawxcdev = 0!',ch10,&
3196 : 0 : ' Action: change pawxcdev value in your input file!',ch10,&
3197 : 0 : ' and be careful to run the preparatory Ground-State calculations also with pawxcdev = 0!'
3198 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3199 : : else
3200 : : write(msg,'(5a)' )&
3201 : 6 : 'You are performing a DFPT+PAW calculation using a GGA XC functional:',ch10,&
3202 : 6 : ' - This is restricted to pawxcdev = 0!',ch10,&
3203 : 12 : ' - Be careful to run the preparatory Ground-State calculations also with pawxcdev = 0!'
3204 : 6 : ABI_WARNING(msg)
3205 : : end if
3206 [ - + ]: 6 : if (dt%rfstrs/=0) then
3207 : : write(msg,'(3a)' )&
3208 : 0 : 'You are performing a DFPT+PAW calculation using a GGA XC functional:',ch10,&
3209 : 0 : ' Response to strain perturbation is not yet available!'
3210 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3211 : : end if
3212 : : end if
3213 : : end if
3214 : : !PAW+mGGA function restricted to pawxcdev=0
3215 [ + + + + : 7009 : if (dt%usepaw==1.and.xc_is_mgga.and.dt%pawxcdev/=0) then
- + ]
3216 : : write(msg,'(5a)' ) &
3217 : 0 : 'You are performing a PAW calculation using a meta-GGA XC functional:',ch10,&
3218 : 0 : ' This is restricted to pawxcdev = 0!',ch10,&
3219 : 0 : ' Action: change pawxcdev value in your input file!'
3220 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3221 : : end if
3222 : : !Non linear Response function only for LDA (restricted to ixc=3/7/8)
3223 [ + + + + : 7009 : allowed=((xc_is_lda.and.dt%ixc<0).or.dt%ixc==0.or.dt%ixc==3.or.dt%ixc==7.or.dt%ixc==8)
+ + ]
3224 : : if(.not.allowed)then
3225 : 5481 : cond_string(1)='ixc' ; cond_values(1)=dt%ixc
3226 : 5481 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_NONLINEAR/),iout)
3227 : : end if
3228 : : !Longwave not compatible with spinors
3229 [ + + + + ]: 7009 : if(nspinor/=1.and.dt%timdisp==0)then
3230 : 349 : cond_string(1)='nspinor' ; cond_values(1)=nspinor
3231 : 349 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
3232 : : end if
3233 : : !Longwave calculation only compatible with nonlinear core corrections for quadrupoles and NOA
3234 [ + + + + : 7009 : if(dt%optdriver==RUNL_LONGWAVE.and.dt%timdisp==0.and.dt%lw_flexo/=0)then
+ + ]
3235 [ + + ]: 6 : do ipsp=1,npsp
3236 : : ! Check that xccc is zero
3237 [ - + ]: 6 : if (pspheads(ipsp)%xccc/=0) then
3238 : : write(msg, '(5a,i0,3a)' )&
3239 : 0 : 'For a longwave calculation of flexoelectric properties it is not possible',ch10,&
3240 : 0 : 'to use norm-conserving pseudopotentials with a non-linear core correction.',ch10,&
3241 : 0 : 'However, for pseudopotential number ',ipsp,', there is such a core correction.',ch10,&
3242 : 0 : 'Action: change this pseudopotential file.'
3243 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3244 : : end if
3245 : : end do
3246 : : end if
3247 : : ! Longwave calculation function only for useylm=1
3248 [ + + + + : 7009 : if(dt%optdriver==RUNL_LONGWAVE.and.dt%useylm/=1.and.(dt%lw_qdrpl/=0.or.dt%lw_flexo/=0))then
+ - - + ]
3249 : : write(msg, '(3a,2a,2a)' )&
3250 : 0 : 'A longwave calculation can only be run with the input variable useylm/=1',ch10 ,&
3251 : 0 : 'for lw_natopt=1, while this seems not to be the case in your input,',ch10,&
3252 : 0 : 'where lw_qdrpl/= and/or lw_flexo/=0.',ch10,&
3253 : 0 : 'Action: change "useylm" value in your input file.'
3254 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3255 : : end if
3256 : : ! Longwave calculation not compatible with PAW
3257 [ + + ]: 7009 : if(dt%optdriver==RUNL_LONGWAVE)then
3258 : 17 : cond_string(1)='optdriver' ; cond_values(1)=dt%optdriver
3259 : 17 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepaw',dt%usepaw,1,(/0/),iout)
3260 : : endif
3261 : : !Longwave calculation not compatible with spin-dependent calculations
3262 [ + + + + : 7009 : if((dt%nsppol/=1.or.dt%nspden/=1).and.dt%timdisp==0)then
+ + ]
3263 : 1965 : cond_string(1)='nsppol' ; cond_values(1)=dt%nsppol
3264 : 1965 : cond_string(2)='nspden' ; cond_values(2)=dt%nspden
3265 : 1965 : call chkint_ne(1,2,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
3266 : : end if
3267 : :
3268 : : !
3269 : :
3270 : : ! optforces
3271 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'optforces',dt%optforces,3,(/0,1,2/),iout)
3272 : : ! When ionmov>0, optforces must be >0
3273 [ + + ]: 7009 : if(dt%ionmov>0)then
3274 : 327 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
3275 : 327 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optforces',dt%optforces,2,(/1,2/),iout)
3276 : : end if
3277 : : ! When imgmov>0, optforces must be >0
3278 [ + + ]: 7009 : if(dt%imgmov>0)then
3279 : 43 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
3280 : 43 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optforces',dt%optforces,2,(/1,2/),iout)
3281 : : end if
3282 : : ! When iscf=22, optforces must be 0 or 2
3283 [ - + ]: 7009 : if(dt%iscf==22)then
3284 : 0 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
3285 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optforces',dt%optforces,2,(/0,2/),iout)
3286 : : end if
3287 : : ! When usedmft=1, optforces must be 0
3288 [ + + ]: 7009 : if(dt%usedmft==1.or.dt%usedmft==10)then
3289 : 43 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
3290 : 43 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optforces',dt%optforces,1,(/0/),iout)
3291 : : end if
3292 : :
3293 : : ! optstress
3294 : : ! Por mGGA, optstress not yet allowed (temporary, hopefully)
3295 : : ! if(dt%optstress>0.and.xc_is_mgga)then
3296 : : ! msg='Computation of stress tensor is not yet implemented for meta-GGA XC functionals!'
3297 : : ! ABI_ERROR_NOSTOP(msg, ierr)
3298 : : ! end if
3299 : : ! When optcell>0, optstress must be >0
3300 [ + + ]: 7009 : if(dt%optcell>0)then
3301 : 97 : cond_string(1)='optcell' ; cond_values(1)=dt%optcell
3302 : 97 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optstress',dt%optstress,1,(/1/),iout)
3303 : : end if
3304 : : ! TB09 XC functional cannot provide forces/stresses
3305 [ + + + + : 7009 : if((dt%optforces/=0.or.dt%optstress/=0).and.xc_is_pot_only)then
- + ]
3306 : : write(msg, '(7a)' ) &
3307 : 0 : 'When the selected XC functional is a potential-only functional (Becke-Johnson or Tran-Blaha),',ch10,&
3308 : 0 : 'calculations cannot be self-consistent with respect to the total energy.',ch10,&
3309 : 0 : 'For that reason, neither forces nor stresses can be computed.',ch10,&
3310 : 0 : 'You should set optforces and optstress to 0!'
3311 : 0 : ABI_WARNING(msg)
3312 : : end if
3313 : :
3314 : : ! orbmag
3315 : : ! only values of -3..4 are allowed. 0 is the default.
3316 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'orbmag',dt%orbmag,8,(/-3,-2,-1,0,1,2,3,4/),iout)
3317 [ + + ]: 7009 : if(dt%orbmag .NE. 0) then
3318 : 21 : cond_string(1)='orbmag';cond_values(1)=dt%orbmag
3319 : : ! only kptopt 0, 3, 4 are allowed, because ddk cannot use spatial symmetries and
3320 : : ! time reversal symmetry is typically broken
3321 : 21 : call chkint_eq(1,1,cond_string,cond_values,ierr,'kptopt',dt%kptopt,3,(/0,3,4/),iout)
3322 : : ! only kpt parallelism is allowed at present
3323 : 21 : call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,1,(/0/),iout)
3324 [ + + ]: 21 : if (dt%usepaw.EQ.1) then
3325 : : ! if PAW, require usexcnhat 0
3326 : 20 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usexcnhat',dt%usexcnhat_orig,1,(/0/),iout)
3327 : : ! if PAW, require paral_atom 0
3328 : 20 : call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,1,(/0/),iout)
3329 : : end if
3330 : : end if
3331 [ + + ]: 7009 : if(dt%orbmag .LT. 0) then
3332 : : ! berryopt -2 ddk is required
3333 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'berryopt',dt%berryopt,1,(/-2/),iout)
3334 : : end if
3335 [ + + - + : 7009 : if((dt%orbmag.GT.0).AND.(dt%rfddk.NE.1).AND.(dt%rfelfd.LT.2)) then
- - ]
3336 : : write(msg, '(3a)' )&
3337 : 0 : 'Positive values of orbmag require DFPT DDK wavefunctions',ch10,&
3338 : 0 : 'Action: rerun calculation using rfddk 1 or rfelfd 2.'
3339 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3340 : : end if
3341 : :
3342 : : ! paral_atom
3343 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,2,(/0,1/),iout)
3344 [ + + ]: 7009 : if (dt%paral_atom/=0) then
3345 [ - + ]: 474 : if (dt%optdriver/=RUNL_GSTATE.and.dt%optdriver/=RUNL_RESPFN) then
3346 : : write(msg, '(5a)' )&
3347 : 0 : 'Parallelisation over atoms is only compatible with',ch10,&
3348 : 0 : 'ground-state or response function calculations !',ch10,&
3349 : 0 : 'Action: change paral_atom in input file.'
3350 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3351 : : end if
3352 [ - + ]: 474 : if (dt%optdriver==RUNL_NONLINEAR) then
3353 : 0 : cond_string(1)='optdriver' ; cond_values(1)=dt%optdriver
3354 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,1,(/0/),iout)
3355 : : end if
3356 [ - + ]: 474 : if (dt%usedmft==1.or.dt%usedmft==10) then
3357 : 0 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
3358 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,1,(/0/),iout)
3359 : : end if
3360 [ - + - - ]: 474 : if (dt%prtden>1.and.dt%paral_kgb==0) then
3361 : 0 : cond_string(1)='paral_kgb' ; cond_values(1)=dt%paral_kgb
3362 : 0 : cond_string(2)='prtden' ; cond_values(2)=dt%prtden
3363 : 0 : call chkint_eq(1,2,cond_string,cond_values,ierr,'paral_atom',dt%paral_atom,1,(/0/),iout)
3364 : : end if
3365 : : end if
3366 : :
3367 : : ! paral_kgb
3368 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,2,(/0,1/),iout)
3369 : : ! Warning
3370 [ + + + + ]: 7009 : if(dt%paral_kgb==1.and.dt%iomode/=IO_MODE_MPI) then
3371 : : write(msg,'(11a)' )&
3372 : 600 : 'When k-points/bands/FFT parallelism is activated',ch10,&
3373 : 600 : '(paral_kgb=1), only MPI-IO input/output is allowed !',ch10,&
3374 : 600 : 'iomode/=1 in your input file',ch10,&
3375 : 1200 : 'You will not be able to perform input/output !'
3376 : 600 : ABI_WARNING(msg)
3377 : : end if
3378 : :
3379 [ + + - + ]: 7009 : if(dt%paral_kgb==1.and.dt%nstep==0) then
3380 : 0 : ABI_ERROR_NOSTOP('When k-points/bands/FFT parallelism is activated, nstep=0 is not allowed!', ierr)
3381 : : end if
3382 [ + + - + ]: 7009 : if(dt%paral_kgb==1.and.dt%usefock>0) then
3383 : 0 : ABI_ERROR_NOSTOP('Hartree-Fock or Hybrid Functionals are not compatible with bands/FFT parallelism!', ierr)
3384 : : end if
3385 [ + + + + : 7009 : if(dt%chkparal/=0.and.(dt%paral_kgb/=0.and.(dt%optdriver/=RUNL_GSTATE .and. dt%optdriver/=RUNL_GWLS .and. &
+ + - + ]
3386 : : dt%optdriver/=RUNL_RTTDDFT))) then
3387 : 0 : cond_string(1)='optdriver' ; cond_values(1)=dt%optdriver
3388 : 0 : cond_string(2)='chkparal' ; cond_values(2)=dt%chkparal
3389 : 0 : call chkint_eq(2,2,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,1,(/0/),iout)
3390 : : end if
3391 : :
3392 : : ! paral_rf
3393 [ + + - + ]: 7009 : if (response==0 .and. dt%paral_rf/=0) then
3394 : : write(msg,'(a,i3,3a,13(a,i2),4a)' )&
3395 : 0 : 'The input variable optdriver=',dt%optdriver,ch10,&
3396 : 0 : 'This is in conflict with the values of the other input variables,',ch10,&
3397 : 0 : 'rfphon=',dt%rfphon,' rfddk=',dt%rfddk,' rf2_dkdk=',dt%rf2_dkdk,' rf2_dkde=',dt%rf2_dkde,&
3398 : 0 : ' rfelfd=',dt%rfelfd,' rfmagn=',dt%rfmagn,' rfstrs=',dt%rfstrs,&
3399 : 0 : ' d3e_pert1_elfd=',dt%d3e_pert1_elfd,' d3e_pert2_elfd=',dt%d3e_pert2_elfd,' d3e_pert3_elfd=',dt%d3e_pert3_elfd,&
3400 : 0 : ' d3e_pert1_phon=',dt%d3e_pert1_phon,' d3e_pert2_phon=',dt%d3e_pert2_phon,' d3e_pert3_phon=',dt%d3e_pert3_phon,ch10,&
3401 : 0 : 'Action: check the values of optdriver, rfphon, rfddk, rf2dkdk, rf2dkde, rfelfd, rfmagn, rfstrs,',ch10,&
3402 : 0 : 'd3e_pert1_elfd, d3e_pert2_elfd, d3e_pert3_elfd, d3e_pert1_phon, d3e_pert2_phon, and d3e_pert3_phon in your input file.'
3403 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3404 : : end if
3405 : :
3406 : : ! paw_add_core
3407 [ + + ]: 7009 : if (usepaw==1) then
3408 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'paw_add_core',dt%paw_add_core,2,(/0,1/),iout)
3409 [ + + + + : 2179 : if (dt%paw_add_core==1.and.any(pspheads(1:npsp)%pspcod/=17)) then
+ + - + ]
3410 : : write(msg, '(5a)' )&
3411 : 0 : 'paw_add_core input variable can only be used PAW datasets in XML format.',ch10,&
3412 : 0 : 'However one of your PAW atomic dataset is not in PAW-XML format!',ch10,&
3413 : 0 : 'Action: change your pseudopotential file to a PAW-XML one '
3414 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
3415 : : end if
3416 : : endif
3417 : :
3418 : : ! pawcpxocc
3419 [ + + ]: 7009 : if (usepaw==1) then
3420 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawcpxocc',dt%pawcpxocc,2,(/1,2/),iout)
3421 [ + + + + : 1213 : if (dt%usepawu/=0.and.nspinor==2.and.dt%pawcpxocc==1) then
- + ]
3422 : : write(msg, '(5a)' )&
3423 : 0 : 'When non-collinear magnetism is activated ,',ch10,&
3424 : 0 : 'and DFT+U activated ',ch10,&
3425 : 0 : 'PAW occupancies must be complex !'
3426 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3427 [ + + + + : 1213 : else if (dt%pawspnorb==1.and.(dt%kptopt==0.or.dt%kptopt>=3).and.dt%pawcpxocc==1) then
+ + ]
3428 [ + - - + ]: 1 : if (optdriver==RUNL_GSTATE.and.dt%iscf<10) then
3429 : : write(msg, '(11a)' )&
3430 : 0 : 'When spin-orbit coupling is activated (pawspnorb=1),',ch10,&
3431 : 0 : 'and time-reversal symmetry is broken (kptopt/=1 and kptopt/=2)',ch10,&
3432 : 0 : 'PAW occupancies are complex !',ch10,&
3433 : 0 : 'Their imaginary part is used to evaluate total energy by direct',ch10,&
3434 : 0 : 'scheme, needed here because SCF potential mixing has been chosen (iscf<10).',ch10,&
3435 : 0 : 'Action: put pawcpxocc=2 in input file, or choose SCF density mixing (iscf>=10).'
3436 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3437 [ + - + - ]: 1 : else if (optdriver==RUNL_GSTATE.and.dt%iscf>=10) then
3438 : : write(msg, '(11a)' )&
3439 : 1 : 'When spin-orbit coupling is activated (pawspnorb=1),',ch10,&
3440 : 1 : 'and time-reversal symmetry is broken (kptopt/=1 and kptopt/=2)',ch10,&
3441 : 1 : 'PAW occupancies are complex !',ch10,&
3442 : 1 : 'By setting pawcpxocc=1 in input file, their imaginary part',ch10,&
3443 : 1 : 'is not computed. As a consequence, total energy computed',ch10,&
3444 : 2 : 'is not available. Put pawcpxocc=2 in input file if you want it.'
3445 : 1 : ABI_WARNING(msg)
3446 : : else
3447 : : write(msg, '(11a)' )&
3448 : 0 : 'When spin-orbit coupling is activated (pawspnorb=1),',ch10,&
3449 : 0 : 'and time-reversal symmetry is broken (kptopt/=1 and kptopt/=2)',ch10,&
3450 : 0 : 'PAW occupancies are complex !',ch10,&
3451 : 0 : 'Action: put pawcpxocc=2 in input file to compute their imaginary part.'
3452 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3453 : : end if
3454 : : end if
3455 [ + + + + ]: 1213 : if (dt%pawspnorb==1.and.dt%kptopt==0) then
3456 : : write(msg, '(7a)' )&
3457 : 16 : 'When spin-orbit coupling is activated (pawspnorb=1),',ch10,&
3458 : 16 : 'time-reversal symmetry might be broken.',ch10,&
3459 : 16 : 'Using kptopt=0 might be risky: if (kx,ky,kz) is present in k-points list,',ch10,&
3460 : 32 : '(-kx,-ky,-kz) (or equivalent) should also be present.'
3461 : 16 : ABI_WARNING(msg)
3462 : : end if
3463 : : end if
3464 : :
3465 : : ! pawcross
3466 [ + + ]: 7009 : if (usepaw==1) then
3467 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawcross',dt%pawcross,2,(/0,1/),iout)
3468 : : endif
3469 : :
3470 : : ! pawfatbnd
3471 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawfatbnd',dt%pawfatbnd,3,(/0,1,2/),iout)
3472 [ + + - + ]: 7009 : if(usepaw/=1.and.dt%pawfatbnd>1) then
3473 : 0 : ABI_ERROR_NOSTOP('pawfatbnd without PAW is not possible', ierr)
3474 : : end if
3475 [ + + - + ]: 7009 : if(dt%prtdosm==1.and.dt%pawfatbnd>0)then
3476 : 0 : ABI_ERROR_NOSTOP('pawfatbnd>0 and prtdosm=1 are not compatible', ierr)
3477 : : end if
3478 : : ! for the moment pawfatbnd is not compatible with fft or band parallelization
3479 : : !if (dt%pawfatbnd > 0 .and. (dt%npfft > 1 .or. dt%npband > 1)) then
3480 : : ! msg = 'pawfatbnd and FFT or band parallelization are not compatible yet. Set pawfatbnd to 0 '
3481 : : ! ABI_ERROR_NOSTOP(msg,ierr)
3482 : : !end if
3483 : :
3484 : : ! pawlcutd
3485 [ + + ]: 7009 : if (usepaw==1) then
3486 : 1213 : call chkint_ge(0,0,cond_string,cond_values,ierr,'pawlcutd',dt%pawlcutd,0,iout)
3487 : : endif
3488 : :
3489 : : ! pawlmix
3490 [ + + ]: 7009 : if (usepaw==1) then
3491 : 1213 : call chkint_ge(0,0,cond_string,cond_values,ierr,'pawlmix',dt%pawlmix,0,iout)
3492 : : endif
3493 : :
3494 : : ! pawmixdg
3495 [ + + ]: 7009 : if (usepaw==1) then
3496 [ - + ]: 1213 : if(dt%ionmov==4)then
3497 : 0 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
3498 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pawmixdg',dt%pawmixdg,1,(/1/),iout)
3499 : : end if
3500 [ + - - + ]: 1213 : if(dt%iscf==5.or.dt%iscf==6.or.dt%iscf==15.or.dt%iscf==16)then
3501 : 0 : cond_string(1)='iscf' ; cond_values(1)=dt%iscf
3502 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pawmixdg',dt%pawmixdg,1,(/1/),iout)
3503 : : end if
3504 [ - + ]: 1213 : if(usewvl==1)then
3505 : 0 : cond_string(1)='usewvl' ; cond_values(1)=usewvl
3506 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pawmixdg',dt%pawmixdg,1,(/1/),iout)
3507 : : end if
3508 : : end if
3509 : :
3510 : : ! pawnhatxc
3511 [ + + ]: 7009 : if (usepaw==1) then
3512 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawnhatxc',dt%pawnhatxc,2,(/0,1/),iout)
3513 : : endif
3514 : :
3515 : : ! pawnzlm
3516 [ + + ]: 7009 : if (usepaw==1) then
3517 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawnzlm',dt%pawnzlm,2,(/0,1/),iout)
3518 : : endif
3519 : :
3520 : : ! pawoptmix
3521 [ + + ]: 7009 : if (usepaw==1) then
3522 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawoptmix',dt%pawoptmix,2,(/0,1/),iout)
3523 : : endif
3524 : :
3525 : : ! pawprtdos
3526 [ + + ]: 7009 : if (usepaw==1) then
3527 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawprtdos',dt%pawprtdos,3,(/0,1,2/),iout)
3528 : : endif
3529 : :
3530 : : ! pawprtvol
3531 [ + + ]: 7009 : if (usepaw==1) then
3532 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawprtvol',dt%pawprtvol,7,(/-3,-2,-1,0,1,2,3/),iout)
3533 : : endif
3534 : :
3535 : : ! pawspnorb
3536 [ + + ]: 7009 : if (usepaw==1) then
3537 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawspnorb',dt%pawspnorb,2,(/0,1/),iout)
3538 [ + + - + ]: 1213 : if (dt%pawspnorb==1.and.(dt%kptopt==1.or.dt%kptopt==2)) then
3539 : : write(msg, '(7a)' )&
3540 : 0 : 'When spin-orbit coupling is activated (pawspnorb=1),',ch10,&
3541 : 0 : 'time-reversal symmetry is broken; k-points cannot',ch10,&
3542 : 0 : 'be generated using TR-symmetry.',ch10,&
3543 : 0 : 'Action: choose kptopt different from 1 or 2.'
3544 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3545 : : end if
3546 : : end if
3547 : :
3548 : : ! pawstgylm, pawsushat
3549 [ + + ]: 7009 : if (usepaw==1) then
3550 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawstgylm',dt%pawstgylm,2,(/0,1/),iout)
3551 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawsushat',dt%pawstgylm,2,(/0,1/),iout)
3552 : : end if
3553 : :
3554 : : ! pawusecp
3555 [ + + ]: 7009 : if (usepaw==1) then
3556 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawusecp',dt%pawusecp,2,(/0,1/),iout)
3557 : : ! if (dt%mkmem/=0)then
3558 : : ! cond_string(1)='mkmem' ; cond_values(1)=dt%mkmem
3559 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'pawusecp',dt%pawusecp,1,(/1/),iout)
3560 : : ! end if
3561 : : ! if (dt%mk1mem/=0)then
3562 : : ! cond_string(1)='mk1mem' ; cond_values(1)=dt%mk1mem
3563 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'pawusecp',dt%pawusecp,1,(/1/),iout)
3564 : : ! end if
3565 : : ! if (dt%mkqmem/=0)then
3566 : : ! cond_string(1)='mkqmem' ; cond_values(1)=dt%mkqmem
3567 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'pawusecp',dt%pawusecp,1,(/1/),iout)
3568 : : ! end if
3569 : : end if
3570 : :
3571 : : ! pawxcdev
3572 [ + + ]: 7009 : if (usepaw==1) then
3573 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pawxcdev',dt%pawxcdev,3,(/0,1,2/),iout)
3574 : : endif
3575 : :
3576 : : ! pimass
3577 : : ! Check that masses are > 0 if imgmov = 9 or 13
3578 [ + + ]: 7009 : if (dt%imgmov==9.or.dt%imgmov==13) then
3579 [ + + ]: 14 : do itypat=1,dt%ntypat
3580 : 7 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
3581 : 7 : write(input_name,'(a4,i1,a1)')'pimass(',itypat,')'
3582 : 14 : call chkdpr(1,1,cond_string,cond_values,ierr,input_name,dt%pimass(itypat),1,tol8,iout)
3583 : : end do
3584 : : end if
3585 : :
3586 : : ! pimd_constraint
3587 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pimd_constraint',dt%pimd_constraint,2,(/0,1/),iout)
3588 [ + + - + ]: 7009 : if(dt%pimd_constraint==1.and.dt%nconeq>1 )then
3589 : 0 : cond_string(1)='pimd_constraint' ; cond_values(1)=dt%pimd_constraint
3590 : : ! Make sure that nconeq=1
3591 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nconeq',dt%nconeq,1,(/1/),iout)
3592 : : end if
3593 : :
3594 : : ! pitransform
3595 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'pitransform',dt%pitransform,3,(/0,1,2/),iout)
3596 : : ! When imgmov is not one of 9 or 13, pitransform must be 0
3597 [ + + ]: 7009 : if(dt%imgmov/=9 .and. dt%imgmov/=13 )then
3598 : 7002 : cond_string(1)='imgmov' ; cond_values(1)=dt%imgmov
3599 : : ! Make sure that pitransform=0
3600 : 7002 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pitransform',dt%pitransform,1,(/0/),iout)
3601 : : end if
3602 [ + + ]: 7009 : if(dt%pimd_constraint/=0 )then
3603 : 1 : cond_string(1)='pimd_constraint' ; cond_values(1)=dt%pimd_constraint
3604 : : ! Make sure that pitransform=0
3605 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pitransform',dt%pitransform,1,(/0/),iout)
3606 : : end if
3607 : :
3608 : : ! plowan_compute
3609 : 7009 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3610 : 7009 : call chkint_eq(1,1,cond_string,cond_values,ierr,'plowan_compute',dt%plowan_compute,4,(/0,1,2,10/),iout)
3611 [ - + ]: 7009 : if(dt%plowan_compute>0) then
3612 : : ! plowan_bandi/plowan_bandf
3613 : : !call chkint_ge(0,0,cond_string,cond_values,ierr,'plowan_bandi',dt%plowan_bandi, 1,iout)
3614 : : !call chkint_ge(0,0,cond_string,cond_values,ierr,'plowan_bandf',dt%plowan_bandf,dt%plowan_bandi,iout)
3615 : :
3616 : : !call chkint_le(0,0,cond_string,cond_values,ierr,'plowan_bandi',dt%plowan_bandi,dt%plowan_bandf,iout)
3617 : : !call chkint_le(0,0,cond_string,cond_values,ierr,'plowan_bandi',dt%plowan_bandf,dt%mband ,iout)
3618 : :
3619 : 0 : call chkint_ge(0,0,cond_string,cond_values,ierr,'plowan_natom',dt%plowan_natom, 0,iout)
3620 : :
3621 [ # # ]: 0 : maxplowan_iatom=maxval(dt%plowan_iatom(1:dt%plowan_natom))
3622 [ # # ]: 0 : minplowan_iatom=minval(dt%plowan_iatom(1:dt%plowan_natom))
3623 : 0 : call chkint_ge(0,0,cond_string,cond_values,ierr,'plowan_iatom',minplowan_iatom, 1,iout)
3624 : 0 : call chkint_le(0,0,cond_string,cond_values,ierr,'plowan_iatom',maxplowan_iatom, natom,iout)
3625 : :
3626 : 0 : kk=0
3627 [ # # ]: 0 : do jj = 1, dt%plowan_natom
3628 [ # # ]: 0 : do ii = 1, dt%plowan_nbl(jj)
3629 : 0 : kk=kk+1
3630 : 0 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3631 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'plowan_lcalc',dt%plowan_lcalc(kk),4,(/0,1,2,3/),iout)
3632 : : end do
3633 : : end do
3634 : :
3635 : 0 : call chkint_ge(0,0,cond_string,cond_values,ierr,'plowan_nt' ,dt%plowan_nt, 0,iout)
3636 : 0 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3637 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'plowan_realspace',dt%plowan_realspace,3,(/0,1,2/),iout)
3638 : : end if
3639 : :
3640 : : ! posdoppler
3641 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'posdoppler',dt%posdoppler,2,(/0,1/),iout)
3642 : :
3643 : : ! positron
3644 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'positron',dt%positron,7,(/-20,-10,-2,-1,0,1,2/),iout)
3645 [ + + - + ]: 7009 : if ((dt%positron==2.or.dt%positron<0).and.(dt%ixcpositron==3.or.dt%ixcpositron==31)) then
3646 [ # # # # : 0 : if ((dt%ixc<11.or.dt%ixc>17).and.dt%ixc/=23.and.dt%ixc/=26.and.dt%ixc/=27) then
# # ]
3647 : : write(msg, '(7a)' )&
3648 : 0 : 'For the electronic ground-state calculation in presence of a positron,',ch10,&
3649 : 0 : 'when GGA is selected for electron-positron correlation (ixcpositron=3 or 31),',ch10,&
3650 : 0 : 'electron-electron XC must also be GGA !',ch10,&
3651 : 0 : 'Action: choose another psp file.'
3652 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3653 : : end if
3654 : : end if
3655 [ + + - + ]: 7009 : if (dt%positron/=0.and.xc_is_mgga) then
3656 : 0 : msg='Electron-positron calculation is not compatible with meta-GGA XC functional!'
3657 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3658 : : end if
3659 [ + + - + ]: 7009 : if (dt%positron/=0.and.dt%ionmov==5) then
3660 : 0 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
3661 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'positron',dt%positron,1,(/0/),iout)
3662 : : end if
3663 [ + + - + ]: 7009 : if (dt%positron<0.and.usepaw==0) then
3664 : : write(msg, '(5a)' )&
3665 : 0 : 'You cannot use positron<0 (automatic two-component DFT)',ch10,&
3666 : 0 : 'with norm-conserving pseudopotentials !',ch10,&
3667 : 0 : 'Action: choose PAW.'
3668 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3669 : : end if
3670 [ + + - + : 7009 : if ((dt%positron==1.or.dt%positron<0).and.dt%iscf<10.and.dt%tolvrs>tiny(one)) then
- - ]
3671 : : write(msg, '(7a)' )&
3672 : 0 : 'You cannot perform a positronic ground-state calculation (positron=1 or <0)',ch10,&
3673 : 0 : 'using SCF potential mixing (iscf<10) and tolvrs !',ch10,&
3674 : 0 : '(in that case, the potential is constant)',ch10,&
3675 : 0 : 'Action: change iscf or select another convergence criterion.'
3676 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3677 : : end if
3678 : :
3679 : : ! posocc
3680 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'posocc',dt%posocc,-1,one,iout)
3681 : :
3682 : : ! postoldfe, postoldff
3683 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'postoldff',dt%postoldff,1,zero,iout)
3684 [ + + ]: 7009 : if (dt%positron<0) then
3685 [ + - + + : 8 : if ( (abs(dt%postoldfe)> tiny(0.0_dp).and.abs(dt%postoldff)> tiny(0.0_dp)).or.&
- + ]
3686 [ + + ]: 8 : (abs(dt%postoldfe)<=tiny(0.0_dp).and.abs(dt%postoldff)<=tiny(0.0_dp))) then
3687 : : write(msg,'(5a)' )&
3688 : 0 : 'One and only one of the input tolerance criteria postoldfe or postoldff',ch10,&
3689 : 0 : 'must differ from zero !',ch10,&
3690 : 0 : 'Action: change postoldfe or postldff in input file.'
3691 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3692 : : end if
3693 [ + + - + ]: 8 : if (abs(dt%postoldff)>tiny(0.0_dp).and.dt%optforces/=1)then
3694 : : write(msg,'(3a)' )&
3695 : 0 : 'When postoldff is set to a non-zero value, optforces must be set to 1 !',ch10,&
3696 : 0 : 'Action: change your input file.'
3697 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3698 : : end if
3699 : : end if
3700 : :
3701 : : ! prepalw
3702 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prepalw',dt%prepalw,5,(/0,1,2,3,4/),iout)
3703 : :
3704 : : ! prepanl
3705 : : ! Must have prtden=1 to prepare a nonlinear calculation
3706 [ + + + + : 7009 : if (dt%prepanl==1.and.(dt%rfelfd/=0.or.dt%rfphon/=0)) then
- + ]
3707 : 24 : cond_string(1)='rfelfd' ; cond_values(1)=dt%rfelfd
3708 : 24 : cond_string(2)='rfphon' ; cond_values(2)=dt%rfphon
3709 : 24 : cond_string(3)='prepanl' ; cond_values(3)=dt%prepanl
3710 : 24 : call chkint_eq(1,3,cond_string,cond_values,ierr,'prtden',dt%prtden,1,(/1/),iout)
3711 : : end if
3712 : :
3713 : : ! prtbbb
3714 : : ! Not allowed for PAW
3715 [ + + - + ]: 7009 : if(usepaw==1.and.dt%prtbbb==1)then
3716 : 0 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3717 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtbbb',dt%prtbbb,1,(/0/),iout)
3718 : : end if
3719 : :
3720 : : ! prtden
3721 [ + + ]: 7009 : if (usepaw==1) then
3722 : 1213 : call chkint_le(0,0,cond_string,cond_values,ierr,'prtden',dt%prtden,7,iout)
3723 : : else
3724 : 5796 : call chkint_le(0,0,cond_string,cond_values,ierr,'prtden',dt%prtden,1,iout)
3725 : : end if
3726 : :
3727 : : ! prtdensph
3728 [ + + ]: 7009 : if (usepaw==1) then
3729 : 1213 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtdensph',dt%prtdensph,2,(/0,1/),iout)
3730 : : endif
3731 : :
3732 : : ! prt_lorbmag
3733 [ + + ]: 7009 : if (usepaw==1) call chkint_eq(0,0,cond_string,cond_values,ierr,'prt_lorbmag',dt%prt_lorbmag,2,(/0,1/),iout)
3734 : :
3735 : : ! prtdos
3736 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtdos',dt%prtdos,6,(/0,1,2,3,4,5/),iout)
3737 : :
3738 : : ! for the moment prtdos 3,4,5 are not compatible with fft or band parallelization
3739 [ + + + - : 7009 : if (dt%prtdos > 4 .and. (dt%npfft > 1 .or. dt%npband > 1)) then
- + ]
3740 : 0 : ABI_ERROR_NOSTOP('prtdos>4 and FFT or band parallelization are not compatible yet. Set prtdos <= 4', ierr)
3741 : : end if
3742 : :
3743 : : ! prtdos 5 only makes sense for nspinor == 2. Otherwise reset to prtdos 2
3744 [ + + - + ]: 7009 : if (dt%prtdos == 5 .and. dt%nspinor /= 2) then
3745 : 0 : dt%prtdos = 2
3746 : 0 : ABI_WARNING('prtdos==5 is only useful for nspinor 2. Has been reset to 2')
3747 : : end if
3748 [ + + - + ]: 7009 : if (dt%prtdos == 5 .and. dt%npspinor /= 1) then
3749 : 0 : ABI_ERROR_NOSTOP('prtdos==5 not available with npspinor==2', ierr)
3750 : : end if
3751 : : ! Consistency check for prtdos 5 with PAW
3752 [ + + - + ]: 7009 : if (dt%prtdos == 5 .and. dt%usepaw == 1) then
3753 [ # # ]: 0 : if (dt%pawprtdos == 2) then
3754 : 0 : ABI_ERROR_NOSTOP('prtdos==5 is not compatible with pawprtdos 2', ierr)
3755 : : end if
3756 : 0 : ABI_ERROR_NOSTOP('prtdos==5 is not available with PAW', ierr)
3757 : : end if
3758 : :
3759 : : ! prtdosm
3760 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtdosm',dt%prtdosm,3,(/0,1,2/),iout)
3761 [ + + - + ]: 7009 : if(usepaw==1.and.dt%pawprtdos==1)then
3762 : 0 : cond_string(1)='pawprtdos' ; cond_values(1)=dt%pawprtdos
3763 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtdosm',dt%prtdosm,1,(/0/),iout)
3764 : : end if
3765 [ + + + + ]: 7009 : if(usepaw==1.and.dt%prtdosm>=1)then
3766 : 1 : cond_string(1)='prtdosm' ; cond_values(1)=dt%prtdosm
3767 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtdos',dt%prtdos,1,(/3/),iout)
3768 : : end if
3769 [ - + - - ]: 7009 : if(dt%prtdosm==2.and.dt%pawprtdos/=2)then
3770 : 0 : ABI_ERROR(' pawprtdos/=2 and prtdosm=2 are not compatible')
3771 : : end if
3772 : :
3773 : : ! prtefmas
3774 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtefmas',dt%prtefmas,2,(/0,1/),iout)
3775 : : !if(optdriver/=RUNL_RESPFN)then
3776 : : ! cond_string(1)='optdriver' ; cond_values(1)=optdriver
3777 : : ! call chkint_eq(0,1,cond_string,cond_values,ierr,'prtefmas',dt%prtefmas,1,(/0/),iout)
3778 : : !end if
3779 : :
3780 : : ! prtelf
3781 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'prtelf',dt%prtkden,0,iout)
3782 [ + + ]: 7009 : if(optdriver/=RUNL_GSTATE)then
3783 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
3784 : 1334 : call chkint_eq(0,1,cond_string,cond_values,ierr,'prtelf',dt%prtelf,1,(/0/),iout)
3785 : : end if
3786 [ + + ]: 7009 : if(usepaw/=0)then
3787 : 1213 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3788 : 1213 : call chkint_eq(0,1,cond_string,cond_values,ierr,'prtelf',dt%prtelf,1,(/0/),iout)
3789 : : end if
3790 : :
3791 : : ! prtevk
3792 : : ! Not compatible with parallelization over perturbations if netcdf doesn't have MPI
3793 : : if (dt%prtevk==1.and.dt%paral_rf==1) then
3794 : : #ifndef HAVE_NETCDF_MPI
3795 : : write(msg,'(8a)')ch10,&
3796 : : 'prtevk=1 (printing of EVK file) is not compatible with parallelization over',ch10, &
3797 : : ' perturbations when netCDF/HDF5 is not parallel (MPI)!',ch10,&
3798 : : 'Action: suppress parallelization over perturbations (paral_rf)',ch10,&
3799 : : ' or link ABINIT with a MPI-compatible netCDF'
3800 : : ABI_ERROR_NOSTOP(msg, ierr)
3801 : : #endif
3802 : : end if
3803 : :
3804 : : ! prtfsurf only one shift allowed (gamma)
3805 [ + + ]: 7009 : if (dt%prtfsurf == 1) then
3806 : :
3807 [ - + ]: 2 : if (.not. isdiagmat(dt%kptrlatt)) then
3808 : 0 : write(msg,'(4a)')ch10,&
3809 : 0 : 'prtfsurf does not work with non-diagonal kptrlatt ', ch10,&
3810 : 0 : 'Action: set nshift 1 and shiftk 0 0 0'
3811 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3812 : : end if
3813 [ - + ]: 2 : if (dt%nshiftk > 1) then
3814 : 0 : ABI_ERROR_NOSTOP('prtfsurf does not work with multiple kpt shifts ', ierr)
3815 : : end if
3816 [ + + + + : 10 : if (sum(abs(dt%shiftk(:,1:dt%nshiftk))) > tol8) then
- + ]
3817 : 0 : write(msg,'(4a)')ch10,&
3818 : 0 : 'prtfsurf does not work with non-zero k-shifts ',ch10,&
3819 : 0 : 'Action: set nshift 1 and shiftk 0 0 0'
3820 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3821 : : end if
3822 : :
3823 : : ! Occcupations, Fermi level and k weights have to be calculated correctly.
3824 [ - + ]: 2 : if (.not.(dt%iscf>1.or.dt%iscf==-3)) then
3825 : 0 : write(msg,'(4a)')ch10,&
3826 : 0 : 'prtfsurf==1 requires either iscf>1 or iscf==-3 ',ch10,&
3827 : 0 : 'Action: change iscf in the input file. '
3828 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3829 : : end if
3830 : :
3831 : : ! Make sure all nband are equal (well it is always enforced for metals)
3832 [ + + + + : 160 : if (any(dt%nband(1:nkpt*nsppol) /= maxval(dt%nband(1:nkpt*nsppol)) )) then
+ - - + ]
3833 : : write(msg,'(3a)')&
3834 : 0 : 'The number of bands has to be constant for the output of the Fermi surface.',ch10,&
3835 : 0 : 'Action: set all the nbands to the same value in your input file'
3836 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
3837 : : end if
3838 : : end if ! prtfsurf==1
3839 : :
3840 : : ! prtgden
3841 : 7009 : call chkint(0,0,cond_string,cond_values,ierr,'prtgden',dt%prtgden,1,(/0/),1,0,iout)
3842 [ + + ]: 7009 : if(optdriver/=RUNL_GSTATE)then
3843 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
3844 : 1334 : call chkint(0,1,cond_string,cond_values,ierr,'prtgden',dt%prtgden,1,(/0/),0,0,iout)
3845 : : end if
3846 [ + + ]: 7009 : if(usepaw/=0)then
3847 : 1213 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
3848 : 1213 : call chkint(0,1,cond_string,cond_values,ierr,'prtgden',dt%prtgden,1,(/0/),0,0,iout)
3849 : : end if
3850 : :
3851 : : ! prtkden
3852 : : ! call chkint_ge(0,0,cond_string,cond_values,ierr,'prtkden',dt%prtkden,0,iout)
3853 : : ! if(optdriver/=RUNL_GSTATE)then
3854 : : ! cond_string(1)='optdriver' ; cond_values(1)=optdriver
3855 : : ! call chkint_eq(0,1,cond_string,cond_values,ierr,'prtkden',dt%prtkden,1,(/0/),iout)
3856 : : !end if
3857 : : !if(usepaw/=0)then
3858 : : ! cond_string(1)='usepaw' ; cond_values(1)=usepaw
3859 : : ! call chkint_eq(0,1,cond_string,cond_values,ierr,'prtkden',dt%prtkden,1,(/0/),iout)
3860 : : !end if
3861 : :
3862 : : ! prtlden
3863 : 7009 : call chkint(0,0,cond_string,cond_values,ierr,'prtlden',dt%prtlden,1,(/0/),1,0,iout)
3864 [ + + ]: 7009 : if(optdriver/=RUNL_GSTATE)then
3865 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
3866 : 1334 : call chkint(0,1,cond_string,cond_values,ierr,'prtlden',dt%prtlden,1,(/0/),0,0,iout)
3867 : : end if
3868 : : !if(usepaw/=0)then
3869 : : ! cond_string(1)='usepaw' ; cond_values(1)=usepaw
3870 : : ! call chkint(0,1,cond_string,cond_values,ierr,'prtlden',dt%prtlden,1,(/0/),0,0,iout)
3871 : : !end if
3872 : :
3873 : : ! prt1mag
3874 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prt1mag',dt%prt1mag,3,(/0,1,2/),iout)
3875 : :
3876 : : ! prtstm
3877 : 7009 : call chkint_le(0,0,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,iout)
3878 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'prtstm',dt%prtstm,-dt%mband,iout)
3879 [ + + ]: 7009 : if(optdriver/=RUNL_GSTATE)then
3880 : 1334 : cond_string(1)='optdriver' ; cond_values(1)=optdriver
3881 : 1334 : call chkint_eq(0,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3882 : : end if
3883 [ + + ]: 7009 : if(dt%occopt/=7)then
3884 : 5096 : cond_string(1)='occopt' ; cond_values(1)=dt%occopt
3885 : 5096 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3886 : : end if
3887 [ + + ]: 7009 : if(dt%nstep/=1)then
3888 : 4850 : cond_string(1)='nstep' ; cond_values(1)=dt%nstep
3889 : 4850 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3890 : : end if
3891 [ + + ]: 7009 : if(dt%ionmov/=0)then
3892 : 327 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
3893 : 327 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3894 : : end if
3895 : : ! tolwfr must be 0 to make a problem (another tol variable is used). Here, check that it is very very small.
3896 [ + + ]: 7009 : if(abs(dt%tolwfr)<tol16*tol16)then
3897 : 4900 : cond_string(1)='prtstm' ; cond_values(1)=dt%prtstm
3898 : 4900 : call chkdpr(1,1,cond_string,cond_values,ierr,'tolwfr',dt%tolwfr,1,tol16*tol16,iout)
3899 : : end if
3900 [ + + ]: 7009 : if(dt%prtden/=0)then
3901 : 5984 : cond_string(1)='prtden' ; cond_values(1)=dt%prtden
3902 : 5984 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3903 : : end if
3904 : :
3905 : : ! prtnabla
3906 [ + + ]: 7009 : if(dt%prtnabla>0)then
3907 : 52 : cond_string(1)='prtnabla' ; cond_values(1)=dt%prtnabla
3908 : 52 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3909 [ - + - - : 52 : if(dt%npspinor>1.and.(dt%prtnabla==1.or.dt%prtnabla==2).and.dt%pawspnorb==1)then
- - ]
3910 : 0 : msg='Parallelization over spinorial components not allowed with prtnabla=(1 or 2) and SOC!'
3911 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3912 : : end if
3913 : : end if
3914 : :
3915 [ + + ]: 7009 : if(dt%prtvxc>0)then
3916 : 58 : cond_string(1)='prtvxc' ; cond_values(1)=dt%prtvxc
3917 : 58 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3918 : : end if
3919 [ + + ]: 7009 : if(dt%prtvha>0)then
3920 : 61 : cond_string(1)='prtvha' ; cond_values(1)=dt%prtvha
3921 : 61 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3922 : : end if
3923 [ + + ]: 7009 : if(dt%prtvhxc>0)then
3924 : 60 : cond_string(1)='prtvhxc' ; cond_values(1)=dt%prtvhxc
3925 : 60 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtstm',dt%prtstm,1,(/0/),iout)
3926 : : end if
3927 : :
3928 : : ! prtvclmb - needs prtvha as well
3929 [ + + ]: 7009 : if(dt%prtvclmb > 0)then
3930 : 59 : cond_string(1)='prtvclmb' ; cond_values(1)=dt%prtvclmb
3931 : 59 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtvha',dt%prtvha,1,(/1/),iout)
3932 : : end if
3933 : :
3934 : : ! prtvolimg
3935 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtvolimg',dt%prtvolimg,3,(/0,1,2/),iout)
3936 : :
3937 : : ! prtwant
3938 [ + + ]: 7009 : if (dt%prtwant/=0) then
3939 : 17 : cond_string(1)='prtwant' ; cond_values(1)=dt%prtwant
3940 : : ! wannier function output is not available with paral_kgb algorithm
3941 : 17 : call chkint_eq(0,0,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,1,(/0/),iout)
3942 : : ! wannier function output is not available with PAW
3943 [ + + - + ]: 17 : if (usepaw == 1 .and. dt%wfk_task == WFK_TASK_WANNIER) then
3944 : : write(msg, '(a,a,a)' )&
3945 : 0 : ' prtwant does not function with PAW and wfk_task = wannier',ch10,&
3946 : 0 : ' Action: use norm conserving pseudopotentials'
3947 : 0 : ABI_ERROR(msg)
3948 : : end if
3949 : : end if
3950 : : #if !defined HAVE_WANNIER90
3951 : : if(dt%prtwant==2) then
3952 : : write(msg, '(a,a,a)' )&
3953 : : ' prtwant==2 is only relevant if wannier90 library is linked',ch10,&
3954 : : ' Action: check compilation options'
3955 : : ABI_ERROR_NOSTOP(msg,ierr)
3956 : : end if
3957 : : #endif
3958 : :
3959 : : ! prtwf
3960 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtwf',dt%prtwf,5,[-1,0,1,2,3],iout)
3961 : :
3962 [ + + - + ]: 7009 : if (dt%prtkbff == 1 .and. dt%useylm /= 0) then
3963 : 0 : ABI_ERROR_NOSTOP("prtkbff == 1 requires useylm == 0", ierr)
3964 : : end if
3965 : :
3966 : : ! prtwf_full
3967 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'prtwf_full',dt%prtwf_full,2,[0,1],iout)
3968 [ + + ]: 7009 : if (dt%prtwf==0) then
3969 : 1006 : cond_string(1)='prtwf' ; cond_values(1)=dt%prtwf
3970 : 1006 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtwf_full',dt%prtwf_full,1,(/0/),iout)
3971 : : end if
3972 : :
3973 : : ! pulayhiststore
3974 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'pulayhiststore', &
3975 : 7009 : & dt%pulayhiststore,2,(/0,1/),iout)
3976 : :
3977 : : ! random_atpos
3978 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'random_atpos',dt%random_atpos,5,(/0,1,2,3,4/),iout)
3979 : :
3980 : : ! ratopt
3981 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ratopt',dt%ratopt,2,(/1,2/),iout)
3982 : :
3983 : : ! ratsph
3984 : : ! If PAW and (prtdos==3 or dt%prtdensph==1), must be greater than PAW radius
3985 [ + + + + : 7009 : if(usepaw==1.and.(dt%prtdos==3.or.dt%prtdensph==1))then
- + ]
3986 [ + + ]: 3047 : do itypat=1,dt%ntypat
3987 [ - + ]: 8843 : if (pspheads(itypat)%pawheader%rpaw>dt%ratsph(itypat)) then
3988 : : write(msg, '(7a,i2,a,f15.12,3a)' )&
3989 : 0 : 'Projected DOS/density is required in the framework of PAW !',ch10,&
3990 : 0 : 'The radius of spheres in which DOS/density has to be projected',ch10,&
3991 : 0 : 'must be greater or equal than the (max.) PAW radius !',ch10,&
3992 : 0 : 'Rpaw(atom_type ',itypat,')= ',pspheads(itypat)%pawheader%rpaw,' au',ch10,&
3993 : 0 : 'Action: modify value of ratsph in input file.'
3994 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
3995 : : end if
3996 : : end do
3997 : : end if
3998 : :
3999 : : ! rcpaw_frocc
4000 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'rcpaw_frocc',dt%rcpaw_frocc,2,(/0,1/),iout)
4001 : :
4002 : : ! rcpaw_rctypat
4003 [ + + ]: 15676 : do itypat=1,dt%ntypat
4004 : 15676 : call chkint_eq(0,0,cond_string,cond_values,ierr,'rcpaw_rctypat',dt%rcpaw_rctypat(itypat),2,(/0,1/),iout)
4005 : : enddo
4006 : :
4007 : : ! recgratio
4008 [ + + ]: 7009 : if (dt%tfkinfunc==2) then
4009 : 6 : write(msg, '(a,a)' ) ch10,'=== RECURSION METHOD ==========================================================='
4010 : 6 : call wrtout(ab_out,msg)
4011 : 6 : cond_string(1)='tfkinfunc' ; cond_values(1)=dt%tfkinfunc
4012 : 6 : call chkint_ge(0,1,cond_string,cond_values,ierr,'recgratio',dt%recgratio,1,iout)
4013 [ + + ]: 6 : if(dt%recgratio>1) then
4014 : 1 : write(msg, '(a,a)' )'=== Coarse Grid is used in recursion ==========================================='
4015 : 1 : call wrtout(ab_out,msg)
4016 : 1 : write(msg, '(a,i3,a,a,i3,a,i3,a,i3)' ) 'grid ratio =',dt%recgratio,&
4017 : 2 : ch10,'fine grid = ',dt%ngfft(1),' ',dt%ngfft(2),' ',dt%ngfft(3)
4018 : 1 : call wrtout(ab_out,msg)
4019 : 1 : write(msg, '(a,i2,a,i2,a,i2)' ) 'coarse grid = ',&
4020 : 2 : dt%ngfft(1)/dt%recgratio,' ',dt%ngfft(2)/dt%recgratio,' ',dt%ngfft(3)/dt%recgratio
4021 : 1 : call wrtout(ab_out,msg)
4022 : : else
4023 : 5 : write(msg, '(a,i2,a,i2,a,i2)' ) 'fine grid = ',dt%ngfft(1),' ',dt%ngfft(2),' ',dt%ngfft(3)
4024 : 5 : call wrtout(ab_out,msg)
4025 : : end if
4026 : : end if
4027 : :
4028 : : ! restartxf
4029 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'restartxf',dt%restartxf,4,(/0,-1,-2,-3/),iout)
4030 : :
4031 : : ! rfatpol
4032 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'rfatpol(1)',dt%rfatpol(1),1,iout)
4033 : 7009 : cond_string(1)='natom' ; cond_values(1)=natom
4034 : 7009 : call chkint_le(1,1,cond_string,cond_values,ierr,'rfatpol(2)',dt%rfatpol(2),natom,iout)
4035 : :
4036 : : ! rfmeth
4037 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'rfmeth',dt%rfmeth,6,(/-3,-2,-1,1,2,3/),iout)
4038 : :
4039 : : ! rfomega
4040 [ + + ]: 7009 : if(dt%rfomega/=zero)then
4041 : 2 : cond_string(1)='rfomega' ; cond_values(1)=dt%rfomega
4042 : 2 : call chkint_eq(1,1,cond_string,cond_values,ierr,'tim1rev',dt%tim1rev,1,(/0/),iout)
4043 : : end if
4044 : :
4045 : : ! rfeta
4046 [ - + ]: 7009 : if(dt%rfeta/=zero)then
4047 : 0 : cond_string(1)='rfeta' ; cond_values(1)=dt%rfeta
4048 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'tim1rev',dt%tim1rev,1,(/0/),iout)
4049 : : end if
4050 : :
4051 : : ! rprimd
4052 : : ! With optcell beyond 4, one has constraints on rprimd.
4053 : 7009 : cond_string(1)='optcell' ; cond_values(1)=dt%optcell
4054 [ + + ]: 7009 : if( dt%optcell==7 )then
4055 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(1,2)',rprimd(1,2),0,0.0_dp,iout)
4056 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(1,3)',rprimd(1,3),0,0.0_dp,iout)
4057 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(2,1)',rprimd(2,1),0,0.0_dp,iout)
4058 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(3,1)',rprimd(3,1),0,0.0_dp,iout)
4059 [ - + ]: 7008 : else if( dt%optcell==8 )then
4060 : 0 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(2,1)',rprimd(2,1),0,0.0_dp,iout)
4061 : 0 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(2,3)',rprimd(2,3),0,0.0_dp,iout)
4062 : 0 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(1,2)',rprimd(1,2),0,0.0_dp,iout)
4063 : 0 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(3,2)',rprimd(3,2),0,0.0_dp,iout)
4064 [ + + ]: 7008 : else if( dt%optcell==9 )then
4065 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(3,1)',rprimd(3,1),0,0.0_dp,iout)
4066 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(3,2)',rprimd(3,2),0,0.0_dp,iout)
4067 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(1,3)',rprimd(1,3),0,0.0_dp,iout)
4068 : 1 : call chkdpr(1,1,cond_string,cond_values,ierr,'rprimd(2,3)',rprimd(2,3),0,0.0_dp,iout)
4069 : : end if
4070 : :
4071 [ + + ]: 7009 : if (dt%rmm_diis /= 0) then
4072 : : ! Check for calculations that are not implemented with RMM-DIIS
4073 [ - + ]: 30 : ABI_CHECK(dt%usefock == 0, "RMM-DIIS with Hartree-Fock or Hybrid Functionals is not implemented")
4074 [ - + ]: 30 : ABI_CHECK(dt%wfoptalg /= 1, "RMM-DIIS with Chebyshev is not supported.")
4075 : : !ABI_CHECK(dt%gpu_option == ABI_GPU_DISABLED, "RMM-DIIS does not support GPUs.")
4076 [ + + + - ]: 210 : berryflag = any(dt%berryopt == [4, 14, 6, 16, 7, 17])
4077 [ - + ]: 30 : ABI_CHECK(.not. berryflag, "RMM-DIIS with Electric field is not supported.")
4078 : : end if
4079 : :
4080 : : ! so_psp
4081 [ + + ]: 7009 : if(usepaw==0)then
4082 [ + + ]: 12649 : do ipsp=1,npsp
4083 : : ! Check that so_psp is between 0 and 3
4084 [ - + ]: 6853 : if ( dt%so_psp(ipsp)<0 .or. dt%so_psp(ipsp)>3 ) then
4085 : : write(msg, '(a,i3,a,i3,a,a,a,a,a)' )&
4086 : 0 : 'so_psp(',ipsp,' ) was input as ',dt%so_psp(ipsp),' .',ch10,&
4087 : 0 : 'Input value must be 0, 1, 2, or 3.',ch10,&
4088 : 0 : 'Action: modify value of so_psp (old name: so_typat) in input file.'
4089 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4090 : : end if
4091 : : ! If nspinor=1, the spin-orbit contribution cannot be taken into account
4092 [ + + - + ]: 6853 : if ( nspinor==1 .and. (dt%so_psp(ipsp)==2 .or. dt%so_psp(ipsp)==3) ) then
4093 : : write(msg, '(a,i2,a,i3,a,a,a,a,a)' )&
4094 : 0 : 'so_psp(',ipsp,') was input as ',dt%so_psp(ipsp),', with nspinor=1 and usepaw=0.',ch10,&
4095 : 0 : 'When nspinor=1, so_psp cannot be required to be 2 or 3.',ch10,&
4096 : 0 : 'Action: modify value of so_psp (old name: so_typat) or nspinor in input file.'
4097 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4098 : : end if
4099 : : ! If nspinor=2, the spin-orbit contribution should be present in the pseudopotentials,
4100 : : ! unless the user explicitly allows not to treat it.
4101 [ + + + + : 12649 : if ( nspinor==2 .and. dt%so_psp(ipsp)/=0 .and. pspheads(ipsp)%pspso==0 ) then
- + ]
4102 : : write(msg, '(2(a,i0),9a)' )&
4103 : 0 : 'so_psp(',ipsp,') was input as ',dt%so_psp(ipsp),', with nspinor=2 and usepaw=0.',ch10,&
4104 : 0 : 'This requires a treatment of the spin-orbit interaction. However, it has been detected ',ch10,&
4105 : 0 : 'that the pseudopotential that you want to use does not specify the spin-orbit coupling.',ch10,&
4106 : 0 : 'Action: choose a pseudopotential that contains information about the spin-orbit interaction,',ch10,&
4107 : 0 : 'or deliberately switch off the spin-orbit interaction by setting so_psp=0 for that pseudopotential in the input file.'
4108 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4109 : : end if
4110 : : end do ! ipsp
4111 : : end if ! usepaw==0
4112 : :
4113 : : ! spinat
4114 : : ! Not allowed with nspden=1 (PAW)
4115 : : !if(any(abs(dt%spinat)>tol8).and.nspden==1.and.usepaw==1) then
4116 : : ! write(msg, '(3a)' )&
4117 : : ! 'A spinat/=0 is not allowed when magnetization is forced to zero (nspden=1)!',ch10,&
4118 : : ! 'Action: re-run with spinat zero '
4119 : : ! ABI_ERROR_NOSTOP(msg, ierr)
4120 : : !end if
4121 : :
4122 : : ! prevent the running if the spinat is not 0 0 0 when nspden=1 nsppol=1
4123 [ + + + + : 138286 : if(any(abs(dt%spinat)>tol8).and.nspden==1.and.nsppol==1) then
+ + + + -
+ - - ]
4124 : : write(msg, '(3a)')&
4125 : 0 : 'A spinat/=0 is not allowed when nspden=1 and nsppol=1!',ch10,&
4126 : 0 : 'Action: re-run with spinat zero '
4127 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4128 : : end if
4129 : :
4130 : : ! spinaxis: only avaliable for SOC/cDFT/hspinfield
4131 [ + + ]: 28036 : norm_spinaxis = sqrt(dot_product(dt%spinaxis, dt%spinaxis))
4132 [ - + ]: 7009 : ABI_CHECK_NOSTOP(norm_spinaxis > tol8, 'Spinaxis must be a non-zero vector', ierr)
4133 [ + + ]: 7009 : if (dt%nspden == 2) then
4134 [ + + ]: 20056 : do iatom = 1, dt%natom
4135 : : ! use Cartesian spinat for consistency with spinaxis
4136 [ + + ]: 73060 : norm_spinat = sqrt(dot_product(dt%spinat_cart(:,iatom),dt%spinat_cart(:,iatom)))
4137 [ + + ]: 18265 : if (norm_spinat < tol8) cycle
4138 [ + + ]: 70620 : dotval = dot_product(dt%spinat_cart(:,iatom), dt%spinaxis)
4139 [ - + ]: 19446 : if (abs(abs(dotval) - norm_spinat*norm_spinaxis) > tol8*norm_spinat*norm_spinaxis) then
4140 : : write(msg, '(3a)')&
4141 : 0 : 'In collinear (nspden=2) calculation, spinat (Cartesian) must be parallel to spin quantization axis',ch10,&
4142 : 0 : 'Action: modify spinat(_cart) or spinaxis in your input file '
4143 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4144 : : end if
4145 : : end do
4146 : : end if
4147 : :
4148 [ + + ]: 7009 : if (dt%spinaxis(1)**2 + dt%spinaxis(2)**2 > tol8*tol8 ) then
4149 : : if(all(dt%so_psp(1:dt%ntypat)/=1) .and. &
4150 [ + - - + : 6 : all(abs(dt%hspinfield(:))<tol8) .and. &
+ + + - +
+ + - - +
- - ]
4151 : : all(dt%constraint_kind(1:dt%ntypat)==0)) then
4152 : 0 : ABI_WARNING("Spinaxis is defined but no SOC, hspinfield or cDFT is active. spinaxis will not affect the calculation.")
4153 : : end if
4154 : : end if
4155 : :
4156 : : ! spinmagntarget
4157 [ + + + + ]: 7009 : if(abs(dt%spinmagntarget+99.99d0)>tol8 .and. abs(dt%spinmagntarget)>tol8)then
4158 [ - + ]: 26 : if(nsppol==1)then
4159 : : write(msg, '(a,f8.2,4a)' )&
4160 : 0 : 'spinmagntarget was input as ',dt%spinmagntarget,ch10,&
4161 : 0 : 'When nsppol=1, spinmagntarget is required to be 0.0d0 or the default value.',ch10,&
4162 : 0 : 'Action: modify value spinmagntarget or nsppol in input file.'
4163 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4164 : : end if
4165 [ - + ]: 26 : if(optdriver==RUNL_RESPFN)then
4166 : : write(msg, '(a,f8.2,8a)' )&
4167 : 0 : 'spinmagntarget was input as ',dt%spinmagntarget,ch10,&
4168 : 0 : 'For a response function run, spinmagntarget is required to be 0.0d0 or the default value.',ch10,&
4169 : 0 : 'A spin-polarized response function calculation for a ferromagnetic insulator needs occopt=0, 1 or 2',ch10,&
4170 : 0 : 'the default value of spinmagntarget, and explicit definition of occ. ',ch10,&
4171 : 0 : 'Action: modify spinmagntarget, occopt or nsppol in your input file.'
4172 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4173 : : end if
4174 [ - + ]: 26 : if(dt%prtdos==1)then
4175 : : write(msg, '(a,f8.2,8a)' )&
4176 : 0 : 'spinmagntarget was input as ',dt%spinmagntarget,ch10,&
4177 : 0 : 'When prtdos==1, spinmagntarget is required to be 0.0d0 or the default value.',ch10,&
4178 : 0 : 'A spin-polarized DOS calculation for a ferromagnetic insulator needs occopt=0, 1 or 2',ch10,&
4179 : 0 : 'the default value of spinmagntarget, and explicit definition of occ.',ch10,&
4180 : 0 : 'Action: modify spinmagntarget, occopt or nsppol in your input file.'
4181 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4182 : : end if
4183 : : end if
4184 : : ! If nsppol==2 and spinmagntarget==0.0 , suggest to use anti-ferromagnetic capability of ABINIT.
4185 [ + + + + ]: 7009 : if(nsppol==2.and.abs(dt%spinmagntarget)<tol8)then
4186 : : write(msg,'(a,i3,2a,f7.2,6a)' )&
4187 : 125 : ' This is a calculation with spin-up and spin-down wavefunctions, ... nsppol=',nsppol,ch10,&
4188 : 125 : ' in which the target spin-polarization is zero. ... spinmagntarget=',dt%spinmagntarget,ch10,&
4189 : 125 : ' Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.',ch10,&
4190 : 125 : ' In the former case, it is advantageous to use nsppol=1 and nspden=1,',ch10,&
4191 : 250 : ' while in the latter case, it is advantageous to use nsppol=1 and nspden=2.'
4192 : 125 : call wrtout(iout,msg)
4193 : : end if
4194 : :
4195 : : ! stmbias
4196 : 7009 : cond_string(1)='prtstm' ; cond_values(1)=dt%prtstm
4197 [ + + ]: 7009 : if(dt%prtstm/=0)then
4198 : : ! If non-zero prtstm, stmbias cannot be zero: test is positive or zero
4199 [ + + ]: 3 : if(dt%stmbias>-tol10)then
4200 : : ! Then, enforce positive
4201 : 2 : call chkdpr(1,1,cond_string,cond_values,ierr,'stmbias',dt%stmbias,1,2*tol10,iout)
4202 : : end if
4203 : : else
4204 : 7006 : call chkdpr(1,1,cond_string,cond_values,ierr,'stmbias',dt%stmbias,0,zero,iout)
4205 : : end if
4206 : :
4207 : : ! string_algo
4208 : : call chkint_eq(0,0,cond_string,cond_values,ierr,'string_algo',dt%string_algo,&
4209 [ + + ]: 21027 : 2, [STRING_ALGO_SIMPLIFIED_EQUAL,STRING_ALGO_SIMPLIFIED_ENERGY],iout)
4210 : :
4211 : : ! symafm
4212 [ + + + + ]: 7009 : if(nsppol==1 .and. nspden==2)then
4213 : : ! At least one of the symmetry operations must be antiferromagnetic
4214 [ + + - + ]: 1045 : if(minval(dt%symafm(1:dt%nsym))/=-1)then
4215 : : write(msg, '(5a)' )&
4216 : 0 : 'When nsppol==1 and nspden==2, at least one of the symmetry operations',ch10,&
4217 : 0 : 'must be anti-ferromagnetic (symafm=-1), in order to deduce the spin-down density',ch10,&
4218 : 0 : 'from the spin-up density.'
4219 : 0 : call wrtout(iout,msg)
4220 : 0 : call wrtout(std_out, msg)
4221 : : write(msg, '(7a)' ) &
4222 : 0 : 'However, it is observed that none of the symmetry operations is anti-ferromagnetic.',ch10,&
4223 : 0 : 'Action: Check the atomic positions, the input variables spinat, symrel, tnons, symafm.',ch10,&
4224 : 0 : ' In case your system is not antiferromagnetic (it might be ferrimagnetic ...),',ch10,&
4225 : 0 : ' you must use nsppol=2 with nspden=2 (the latter being the default when nsppol=2).'
4226 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4227 : : end if
4228 : : end if
4229 : :
4230 : : ! symrel and tnons
4231 : : ! Check the point group closure
4232 : 7009 : call sg_multable(dt%nsym,dt%symafm,dt%symrel,ierrgrp, tnons=dt%tnons, tnons_tol=tol5)
4233 [ - + ]: 7009 : if (ierrgrp==1) ierr=ierr+1
4234 : :
4235 : : ! Check the orthogonality of the symmetry operations
4236 : : ! (lengths and absolute values of scalar products should be preserved)
4237 : 7009 : iexit=0
4238 : :
4239 : 7009 : call chkorthsy(gprimd,iexit,dt%nsym,rmet,rprimd,dt%symrel,tol8)
4240 : :
4241 : : ! symchi
4242 [ - + ]: 7009 : if (all(dt%symchi /= [0, 1])) then
4243 : 0 : write(msg, '(a,i0,2a)' )'symchi was input as ',dt%symchi,ch10,'Input value must be 0, 1.'
4244 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4245 : : end if
4246 : :
4247 : : ! symsigma
4248 [ - + ]: 7009 : if (all(dt%symsigma /= [0, 1, -1])) then
4249 : : write(msg, '(a,i0,4a)' )&
4250 : 0 : 'symsigma was input as ',dt%symsigma,ch10,&
4251 : 0 : 'Input value must be 0, 1, or -1.',ch10,&
4252 : 0 : 'Action: modify value of symsigma in input file.'
4253 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4254 : : end if
4255 : :
4256 : : ! MG now it is possible to perform a GW calculation with non-symmorphic operations if required by the user
4257 : : ! tnons
4258 [ + + ]: 7009 : if (dt%symmorphi==0) then
4259 [ - + ]: 101 : if(dt%nbandkss/=0)then
4260 [ # # ]: 0 : do isym=1,dt%nsym
4261 [ # # # # ]: 0 : if(sum(dt%tnons(:,isym)**2)>tol6)then
4262 : : write(msg, '(3a,i3,a,3f8.4,3a)' )&
4263 : 0 : 'When nbandkss/=0, all the components of tnons must be zero.',ch10,&
4264 : 0 : 'However, for the symmetry operation number ',isym,', tnons =',dt%tnons(:,isym),'.',ch10,&
4265 : 0 : 'Action: use the symmetry finder (nsym=0) with symmorphi==0.'
4266 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4267 : : end if
4268 : : end do
4269 : : end if
4270 [ + + ]: 101 : if (ANY(optdriver == [RUNL_SCREENING, RUNL_SIGMA])) then
4271 [ + + ]: 331 : do isym=1,dt%nsym
4272 [ + + - + ]: 1279 : if (sum(dt%tnons(:,isym)**2)>tol6) then
4273 : : write(msg,'(3a,i3,a,3f8.4,3a)')&
4274 : 0 : 'When optdriver==RUNL_SCREENING or RUNL_SIGMA, all the components of tnons must be zero.',ch10,&
4275 : 0 : 'However, for the symmetry operation number ',isym,', tnons =',dt%tnons(:,isym),'.',ch10,&
4276 : 0 : 'Action: use the symmetry finder (nsym=0) with symmorphi==0.'
4277 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4278 : : end if
4279 : : end do
4280 : : end if
4281 : : end if !of symmorphi
4282 : :
4283 : : ! tfkinfunc
4284 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'tfwkinfunc',dt%tfkinfunc,5,(/0,1,2,11,12/),iout)
4285 [ + + ]: 7009 : if(dt%ionmov==4)then
4286 : 6 : cond_string(1)='ionmov' ; cond_values(1)=dt%ionmov
4287 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'tkinfunc',dt%tfkinfunc,1,(/0/),iout)
4288 : : end if
4289 [ + + ]: 7009 : if(dt%tfkinfunc==2)then
4290 : 6 : cond_string(1)='tfkinfunc' ; cond_values(1)=dt%tfkinfunc
4291 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useylm',dt%useylm,1,(/1/),iout)
4292 : 6 : cond_string(1)='prtwf' ; cond_values(1)=dt%prtwf
4293 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtwf',dt%prtwf,1,(/0/),iout)
4294 : : end if
4295 : :
4296 : : ! timdisp
4297 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'timdisp',dt%timdisp,2,(/0,1/),iout)
4298 [ + + ]: 7009 : if(dt%timdisp/=0)then
4299 : 6 : cond_string(1)='timdisp' ; cond_values(1)=dt%timdisp
4300 : 6 : call chkint_eq(1,1,cond_string,cond_values,ierr,'optdriver',dt%optdriver,1,(/RUNL_LONGWAVE/),iout)
4301 : : end if
4302 : :
4303 : : ! tolmxde
4304 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'tolmxde',dt%tolmxde,1,zero,iout)
4305 : :
4306 : : ! toldff
4307 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'toldff',dt%toldff,1,zero,iout)
4308 : :
4309 : : ! tolimg
4310 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'tolimg',dt%tolimg,1,zero,iout)
4311 : :
4312 : : ! tolrde
4313 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'tolrde',dt%tolrde,1,zero,iout)
4314 : :
4315 : : ! tolrff
4316 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'tolrff',dt%tolrff,1,zero,iout)
4317 : :
4318 : : ! tolwfr
4319 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'tolwfr',dt%tolwfr,1,zero,iout)
4320 : :
4321 : : !! tolwfr
4322 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'toldmag',dt%tolwfr,1,zero,iout)
4323 : :
4324 : : ! tsmear
4325 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'tsmear',dt%tsmear,1,zero,iout)
4326 : : ! Check that tsmear is non-zero positive for metallic occupation functions
4327 [ + + ]: 7009 : if(3<=dt%occopt .and. dt%occopt<=9)then
4328 : 2537 : cond_string(1)='occopt' ; cond_values(1)=dt%occopt
4329 : 2537 : call chkdpr(1,1,cond_string,cond_values,ierr,'tsmear',dt%tsmear,1,tol8,iout)
4330 : : end if
4331 : :
4332 : : ! ucrpa
4333 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'ucrpa',dt%ucrpa,5,(/0,1,2,3,4/),iout)
4334 [ - + ]: 7009 : if (dt%ucrpa>=1) then
4335 : 0 : cond_string(1)='ucrpa' ; cond_values(1)=dt%ucrpa
4336 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',dt%nspinor,1,(/1/),iout)
4337 : : end if
4338 : :
4339 : : ! usedmatpu
4340 [ + + + + ]: 7009 : if (usepaw==1.and.dt%usepawu>0) then
4341 : 144 : cond_string(1)='nstep' ; cond_values(1)=dt%nstep
4342 : 144 : call chkint_le(1,1,cond_string,cond_values,ierr,'abs(usedmatpu)',abs(dt%usedmatpu),dt%nstep,iout)
4343 : : ! lpawu must be constant or -1
4344 [ + + ]: 144 : if (dt%usedmatpu/=0) then
4345 [ + + ]: 42 : do itypat=1,dt%ntypat
4346 [ + + + + : 93 : if (dt%lpawu(itypat)/=-1.and.dt%lpawu(itypat)/=maxval(dt%lpawu(:))) then
- + ]
4347 : : write(msg, '(3a)' )&
4348 : 0 : 'When usedmatpu/=0 (use of an initial density matrix for DFT+U),',ch10,&
4349 : 0 : 'lpawu must be equal for all types of atoms on which +U is applied !'
4350 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4351 : : end if
4352 : : end do
4353 : : end if
4354 : : end if
4355 : : !usedmatpu not allowed with experimental usepawu<0
4356 [ + + + + ]: 7009 : if (usepaw==1.and.dt%usepawu<0) then
4357 : 11 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
4358 : 11 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usedmatpu',dt%usedmatpu,1,(/0/),iout)
4359 : : end if
4360 : : !usedmatpu only allowed for GS
4361 [ + + + + : 7009 : if (usepaw==1.and.dt%usedmatpu/=0.and.dt%optdriver/=RUNL_GSTATE) then
- + ]
4362 : 0 : ABI_ERROR_NOSTOP('usedmatpu/=0 is only allowed for Ground-State calculations!', ierr)
4363 : : end if
4364 : :
4365 : : ! usedmft
4366 [ + + ]: 7009 : if (dt%usedmft>0) then
4367 : 43 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
4368 : 43 : call chkint_eq(0,1,cond_string,cond_values,ierr,'usedmft',dt%usedmft,3,(/0,1,10/),iout)
4369 [ + + ]: 43 : if (dt%paral_kgb>0) then
4370 : 4 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
4371 : 4 : call chkint_eq(1,1,cond_string,cond_values,ierr,'npspinor',dt%npspinor,1,(/1/),iout)
4372 : : end if
4373 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'paral_kgb',dt%paral_kgb,1,(/0/),iout)
4374 : : end if
4375 : :
4376 : : ! useexexch and lexexch
4377 : : ! Local exact-exchange and restrictions
4378 [ + + ]: 7009 : if(dt%useexexch/=0)then
4379 : 1 : cond_string(1)='useexexch' ; cond_values(1)=dt%useexexch
4380 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useexexch',dt%useexexch,1,(/1/),iout)
4381 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepaw',usepaw,1,(/1/),iout)
4382 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'pawxcdev',dt%pawxcdev,2,(/1,2/),iout)
4383 : 1 : call chkint_eq(1,1,cond_string,cond_values,ierr,'ixc',dt%ixc,2,(/11,23/),iout)
4384 [ + + ]: 3 : do itypat=1,dt%ntypat
4385 : 2 : cond_string(1)='lexexch' ; cond_values(1)=dt%lexexch(itypat)
4386 : 3 : call chkint_eq(1,1,cond_string,cond_values,ierr,'lexexch',dt%lexexch(itypat),5,(/-1,0,1,2,3/),iout)
4387 : : end do
4388 : : end if
4389 : :
4390 : : ! usefock and restrictions
4391 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'usefock',dt%usefock,2,(/0,1/),iout)
4392 : :
4393 [ + + ]: 7009 : if (dt%use_gemm_nonlop == 1) then
4394 [ - + ]: 29 : if (dt%useylm /= 1) then
4395 : 0 : ABI_ERROR_NOSTOP('use_gemm_nonlop requires the input variable "useylm" to be 1',ierr)
4396 : : end if
4397 : : end if
4398 : :
4399 : : ! usekden
4400 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'usekden',dt%usekden,2,(/0,1/),iout)
4401 : : ! The following test is only a way to practically prevent the usage of mGGA with nspden=4 (not allowed yet),
4402 : : ! while allowing to have usekden=1 with nspden=4. Indeed, while mGGA is not allowed for the non-collinear case,
4403 : : ! the computation of the kinetic energy density in the non-collinear spin case is working, and there are tests of this ...
4404 : : ! What should be done: modify the definition of xclevel, to index differently GGAs and mGGAs, etc, and test on xclevel instead of usekden.
4405 [ + + + + ]: 7009 : if(dt%nspden==4 .and. dt%prtkden==0)then
4406 : 172 : cond_string(1)='nspden' ; cond_values(1)=dt%nspden
4407 : 172 : cond_string(1)='prtkden' ; cond_values(2)=dt%prtkden
4408 : 172 : call chkint_eq(1,2,cond_string,cond_values,ierr,'usekden',dt%usekden,1,(/0/),iout)
4409 : : endif
4410 [ + + ]: 7009 : if(dt%usekden==0)then
4411 : 6933 : cond_string(1)='usekden' ; cond_values(1)=dt%usekden
4412 : 6933 : call chkint_eq(1,1,cond_string,cond_values,ierr,'prtkden',dt%prtkden,1,(/0/),iout)
4413 [ - + - - ]: 6933 : if(xc_need_kden.and.dt%usekden<1)then
4414 : : write(msg, '(3a)' )&
4415 : 0 : 'The functional is a MGGA using kinetic energy density, but the kinetic energy density',ch10, &
4416 : 0 : 'is not present. Please set "usekden 1" in the input file.'
4417 : 0 : ABI_ERROR(msg)
4418 : : end if
4419 : : else if(dt%usekden/=0)then
4420 : 76 : cond_string(1)='usekden' ; cond_values(1)=dt%usekden
4421 : 76 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usewvl',usewvl,1,(/0/),iout)
4422 : : ! call chkint_eq(1,1,cond_string,cond_values,ierr,'usepaw',usepaw,1,(/0/),iout)
4423 : 76 : call chkint_eq(1,1,cond_string,cond_values,ierr,'intxc',dt%intxc,1,(/0/),iout)
4424 [ + + ]: 160 : do ipsp=1,npsp
4425 : : ! Check that xccc is zero (NCPP metaGGAs cannot be used at present with non-linear core corrections)
4426 [ + + + + ]: 160 : if (pspheads(ipsp)%xccc/=0.and.usepaw==0) then
4427 : : write(msg, '(5a,i0,3a)' )&
4428 : 5 : 'When usekden/=0, it is not possible to use norm-conserving pseudopotentials',ch10,&
4429 : 5 : 'with a non-linear core correction.',ch10,&
4430 : 5 : 'However, for pseudopotential number ',ipsp,', there is such a core correction.',ch10,&
4431 : 10 : 'Action: either set usekden=0 in input file, or change this pseudopotential file.'
4432 : : !ABI_ERROR_NOSTOP(msg, ierr)
4433 : 5 : ABI_WARNING(msg)
4434 : : end if
4435 : : end do
4436 : : end if
4437 : :
4438 : : ! usepawu and lpawu
4439 : : ! PAW+U and restrictions
4440 : 7009 : 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)
4441 [ + + ]: 7009 : if(dt%usedmft==1)then
4442 : 43 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
4443 : 43 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepawu',dt%usepawu,2,(/10,14/),iout)
4444 : : end if
4445 [ + + ]: 7009 : if(dt%usedmft==0)then
4446 : 6966 : cond_string(1)='usedmft' ; cond_values(1)=dt%usedmft
4447 : 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)
4448 : : end if
4449 [ + + ]: 7009 : if(dt%usepawu/=0)then
4450 : 155 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
4451 : 155 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepaw',dt%usepaw,1,(/1/),iout)
4452 [ + + ]: 392 : do itypat=1,dt%ntypat
4453 : 237 : cond_string(1)='lpawu' ; cond_values(1)=dt%lpawu(itypat)
4454 : 392 : call chkint_eq(1,1,cond_string,cond_values,ierr,'lpawu',dt%lpawu(itypat),5,(/-1,0,1,2,3/),iout)
4455 : : end do
4456 [ + + ]: 155 : if(dt%pawspnorb>0) then
4457 : 26 : write(msg,'(3a)' ) 'DFT+U+SpinOrbit is still on test ',ch10,'(not yet in production)'
4458 : 26 : ABI_WARNING(msg)
4459 : : end if
4460 : : end if
4461 : :
4462 : : ! usepawu and response: q must be zero
4463 [ + + + + ]: 7009 : if(dt%usepawu/=0.and.response==1) then
4464 : 1 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
4465 [ + + ]: 4 : call chkdpr(1,1,cond_string,cond_values,ierr,'norm(qpt)',sum(dt%qptn(:)**2),0,zero,iout)
4466 : : end if
4467 : :
4468 : : ! useexexch AND usepawu
4469 : : ! Restriction when use together
4470 [ + + - + ]: 7009 : if(dt%useexexch/=0.and.dt%usepawu/=0)then
4471 [ # # ]: 0 : do itypat=1,dt%ntypat
4472 [ # # # # : 0 : if (dt%lpawu(itypat)/=dt%lexexch(itypat).and.dt%lpawu(itypat)/=-1.and.dt%lexexch(itypat)/=-1) then
# # ]
4473 : : write(msg, '(5a,i2,3a)' )&
4474 : 0 : 'When PAW+U (usepawu/=0) and local exact-exchange (useexexch/=0)',ch10,&
4475 : 0 : 'are selected together, they must apply on the same',ch10,&
4476 : 0 : 'angular momentum (lpawu/=lexexch forbidden, here for typat=',itypat,') !',ch10,&
4477 : 0 : 'Action: correct your input file.'
4478 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4479 : : end if
4480 : : end do
4481 : : end if
4482 : :
4483 : : ! usedmft/usepawu and lpawu
4484 : : ! Restriction when use together
4485 [ + + + + ]: 7009 : if((dt%usedmft>0.and.dt%usedmft/=10).or.dt%usepawu/=0)then
4486 : 155 : nlpawu=0
4487 [ + + ]: 392 : do itypat=1,dt%ntypat
4488 [ + + ]: 392 : if (dt%lpawu(itypat)/=-1) then
4489 : 167 : nlpawu=nlpawu+1
4490 : : end if
4491 : : end do
4492 [ - + ]: 155 : if(nlpawu==0) then
4493 : : write(msg, '(6a)' )&
4494 : 0 : 'When DFT+U or DFT+DMFT is used',ch10,&
4495 : 0 : 'at least one value of lpawu should be different from -1',ch10,&
4496 : 0 : 'Action: correct your input file.'
4497 : 0 : ABI_ERROR(msg)
4498 : : end if
4499 : : end if
4500 : :
4501 : : ! usepotzero
4502 [ + + ]: 7009 : if(dt%usepotzero/=0)then
4503 [ - + ]: 2 : if(dt%iscf<10) then
4504 : : write(msg, '(3a)' )&
4505 : 0 : 'usepotzero can only be used with density mixing (not implemented yet)',ch10,&
4506 : 0 : 'Action: choose iscf > 10 '
4507 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4508 : : end if
4509 : : end if
4510 : :
4511 : : ! use_rcpaw
4512 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'use_rcpaw',dt%use_rcpaw,2,(/0,1/),iout)
4513 [ + + ]: 7009 : if(dt%use_rcpaw==1) then
4514 : : if((dt%npfft/=1).or.(dt%occopt<3).or.(dt%occopt>8).or.&
4515 : : (dt%stmbias/=zero).or.(dt%spinmagntarget/=-99.99_dp).or.&
4516 : : (dt%usewvl==1).or.(dt%positron/=0).or.(dt%icoulomb/=0).or.(dt%iscf<12).or.&
4517 [ + - + - : 3 : (dt%usepaw/=1).or.(dt%usepawu==1).or.(dt%usedmft==1)) then
+ - + - +
- + - + -
+ - + - +
- + - -
+ ]
4518 : 0 : ABI_ERROR('RCPAW: work in progress')
4519 : : endif
4520 [ + + + - : 6 : if (any(pspheads(1:npsp)%pspcod/=17)) then
- + ]
4521 : : write(msg, '(5a)' )&
4522 : 0 : 'Relaxed-core PAW (use_rcpaw=1) can only be used PAW datasets in XML format.',ch10,&
4523 : 0 : 'However one of your PAW atomic dataset is not in PAW-XML format!',ch10,&
4524 : 0 : 'Action: change your pseudopotential file to a PAW-XML one '
4525 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4526 : : end if
4527 : : endif
4528 : :
4529 : : ! usexcnhat
4530 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'usexcnhat',dt%usexcnhat_orig,3,(/-1,0,1/),iout)
4531 : :
4532 : : ! useylm
4533 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'useylm',dt%useylm,2,(/0,1/),iout)
4534 [ + + ]: 7009 : if (usepaw==1) then
4535 : 1213 : cond_string(1)='usepaw' ; cond_values(1)=usepaw
4536 : 1213 : cond_string(2)='usewvl' ; cond_values(2)=usewvl
4537 [ + - ]: 1213 : if(usewvl==0) then
4538 : 1213 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useylm',dt%useylm,1,(/1/),iout)
4539 : : else
4540 : 0 : call chkint_eq(1,1,cond_string,cond_values,ierr,'useylm',dt%useylm,1,(/0/),iout)
4541 : : end if
4542 : : end if
4543 : :
4544 : : ! use_slk
4545 [ + + ]: 7009 : if (dt%paral_kgb==1) then
4546 : 628 : call chkint_eq(0,0,cond_string,cond_values,ierr,'use_slk',dt%use_slk,2,(/0,1/),iout)
4547 : : end if
4548 : :
4549 : : ! use_oldchi
4550 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'use_oldchi',dt%use_oldchi,2,(/0,1/),iout)
4551 : :
4552 : : ! vdw_xc
4553 : 7009 : 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)
4554 [ + + - + : 7009 : 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
- - - - ]
4555 : 0 : write(msg,'(a,i2,a)')'vdw_xc=',dt%vdw_xc,' is not yet available with Projector Augmented-Wave (PAW) formalism!'
4556 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4557 : : end if
4558 : :
4559 : : ! vdw DFT-D2
4560 [ + + ]: 7009 : if (dt%vdw_xc==5.or.dt%vdw_xc==6.or.dt%vdw_xc==7) then
4561 : : ! Only for GS or RF calculations
4562 [ - + ]: 8 : if(optdriver/=RUNL_GSTATE.and.optdriver/=RUNL_RESPFN) then
4563 : 0 : cond_string(1)='vdw_xc' ; cond_values(1)=dt%vdw_xc
4564 : 0 : call chkint_ne(1,1,cond_string,cond_values,ierr,'optdriver',optdriver,2,(/RUNL_GSTATE,RUNL_RESPFN/),iout)
4565 : : end if
4566 : : ! Restriction for DFT-D2
4567 [ + + ]: 8 : if (dt%vdw_xc==5) then
4568 : : ! Only with PBE, BP86 or BLYP GGA XC
4569 : : if(dt%ixc/=11.and.dt%ixc/=-101130.and.dt%ixc/=-130101.and. &
4570 : : dt%ixc/=18.and.dt%ixc/=-106131.and.dt%ixc/=-131106.and. &
4571 : : dt%ixc/=19.and.dt%ixc/=-106132.and.dt%ixc/=-132106.and. &
4572 [ - + - - : 1 : dt%ixc/=-202231.and.dt%ixc/=-231202) then
- - - - -
- - - - -
- - - - -
- ]
4573 : 0 : write(msg,'(6a)') ch10,&
4574 : 0 : 'Van der Waals DFT-D2 correction (vdw_xc=5) only available for the following XC functionals:',ch10,&
4575 : 0 : ' GGA-PBE, GGA-BLYP, GGA-BP86, mGGA-TPSS',ch10,&
4576 : 0 : 'Action: change your pseudopotential file.'
4577 : 0 : call wrtout(std_out,msg)
4578 : 0 : ierr=ierr+1
4579 : : end if
4580 : : ! Only for the first 5 lines of the periodic table
4581 [ + + ]: 2 : do itypat=1,dt%ntypat
4582 [ + - - + ]: 2 : if (dt%znucl(itypat)<0.or.dt%znucl(itypat)>54) then
4583 : 0 : write(msg,'(4a,f5.1,a)') ch10,&
4584 : 0 : ' chkinp: ERROR -',ch10,&
4585 : 0 : ' Van der Waals DFT-D2 correction (vdw_xc=5) not available for atom type Z=',dt%znucl(itypat),' !'
4586 : 0 : call wrtout(std_out,msg)
4587 : 0 : ierr=ierr+1
4588 : : end if
4589 : : end do
4590 : : end if
4591 : : ! Restriction for DFT-D3/DFT-D3(BJ)
4592 [ + + ]: 8 : if (dt%vdw_xc==6.or.dt%vdw_xc==7) then
4593 : : ! Only with PBE, BP86 or BLYP GGA XC
4594 : : if(dt%ixc/=11.and.dt%ixc/=-101130.and.dt%ixc/=-130101.and. &
4595 : : dt%ixc/=18.and.dt%ixc/=-106131.and.dt%ixc/=-131106.and. &
4596 : : dt%ixc/=19.and.dt%ixc/=-106132.and.dt%ixc/=-132106.and. &
4597 : : dt%ixc/=-202231.and.dt%ixc/=-231202.and.&
4598 : : dt%ixc/=14.and.dt%ixc/=-102130.and.dt%ixc/=-130102.and. &
4599 [ - + ]: 7 : dt%ixc/=-170.and.dt%ixc/=41.and.dt%ixc/=-406) then
4600 : : write(msg,'(a,i0,5a)') &
4601 : 0 : 'Van der Waals DFT-D correction (vdw_xc=',dt%vdw_xc,') only available for the following XC functionals:',ch10,&
4602 : 0 : ' GGA-PBE, GGA-BLYP, GGA-BP86, mGGA-TPSS, GGA-RevPBE, PBE0',ch10,&
4603 : 0 : 'Action: change your pseudopotential file.'
4604 : 0 : ABI_CHECK_NOSTOP(.False., msg, ierr)
4605 : : end if
4606 : : ! Only up to chemical species 96
4607 [ + + ]: 16 : do itypat=1,dt%ntypat
4608 [ + - + - ]: 16 : if (dt%znucl(itypat)<0.or.dt%znucl(itypat)>96) then
4609 : : write(msg,'(a,i0,1a,f5.1,a)')&
4610 : 0 : 'Van der Waals DFT-D correction (vdw_xc=',dt%vdw_xc,') not available for atom type Z=',dt%znucl(itypat),' !'
4611 : 9 : ABI_CHECK_NOSTOP(.False., msg, ierr)
4612 : : end if
4613 : : end do
4614 : : end if
4615 : : end if
4616 : :
4617 : : ! wfk_task
4618 [ + + - + ]: 7009 : if (optdriver == RUNL_WFK .and. dt%wfk_task == WFK_TASK_PSEUDOBANDS) then
4619 : 0 : ABI_ERROR_NOSTOP('wfk_task "pseudobands" is not implemented yet.', ierr)
4620 : : end if
4621 : :
4622 : : ! wfoptalg
4623 : : ! Must be greater or equal to 0
4624 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'wfoptalg',dt%wfoptalg,0,iout)
4625 : : ! wfoptalg==0,1,4,10,14,111,112 or 114 if PAW
4626 [ + + ]: 7009 : if (usepaw==1) then
4627 : 1213 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
4628 : 1213 : call chkint_eq(0,1,cond_string,cond_values,ierr,'wfoptalg',dt%wfoptalg,8,(/0,1,4,10,14,111,112,114/),iout)
4629 : : end if
4630 : : ! wfoptalg/=114 if PAW+Fock
4631 [ + + + + ]: 7009 : if (usepaw==1 .and. dt%usefock==1) then
4632 : 15 : cond_string(1)='usepawu' ; cond_values(1)=dt%usepawu
4633 : 15 : cond_string(2)='usefock' ; cond_values(2)=dt%usefock
4634 : 15 : call chkint_ne(1,2,cond_string,cond_values,ierr,'wfoptalg',dt%wfoptalg,1,(/114/),iout)
4635 : : end if
4636 : :
4637 : : ! Check if FFT library supports MPI-FFT.
4638 [ + + - + ]: 7009 : if (dt%npfft > 1 .and..not. fftalg_has_mpi(fftalg)) then
4639 : 0 : write(msg,"(a,i0,a)")"fftalg: ",fftalg," cannot be used in MPI-FFT mode (npfft > 1)"
4640 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4641 : : end if
4642 : :
4643 : : ! Chebyshev and Spectrum Slicing
4644 [ + + + + ]: 7009 : if(dt%wfoptalg == 1 .or. dt%wfoptalg == 111 .or. dt%wfoptalg == 112) then
4645 [ + + - + ]: 225 : if(dt%nspinor > 1 .and. dt%wfoptalg == 1) then
4646 : 0 : msg='Nspinor > 1 not yet compatible with wfoptalg 1. Use chebfi V2 instead (wfoptalg=111).'
4647 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4648 : : end if
4649 [ - + ]: 225 : if(dt%usefock > 0) then
4650 : 0 : ABI_ERROR_NOSTOP('Fock not yet compatible with wfoptalg 1 (use Fock-level parallelism)', ierr)
4651 : : end if
4652 [ + + + + : 1836 : if(dt%wfoptalg==1.and.maxval(abs(dt%istwfk(1:nkpt))) > 2) then
- + ]
4653 : 0 : ABI_ERROR_NOSTOP('Istwfk > 2 not compatible with wfoptalg 1. Use chebfi V2 instead (wfoptalg=111).', ierr)
4654 : : end if
4655 [ - + ]: 225 : if(dt%ecutsm > 0) then
4656 : 0 : ABI_ERROR_NOSTOP('ecutsm > 0 not yet compatible with wfoptalg 1', ierr)
4657 : : end if
4658 : : end if
4659 : :
4660 : : ! np_slk
4661 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'np_slk',dt%np_slk,0,iout)
4662 [ + - + + ]: 7009 : if (dt%np_slk>0 .and. dt%wfoptalg /= 114 ) then
4663 [ + + - + ]: 6544 : if(dt%np_slk <= dt%npfft*dt%npband*dt%npspinor .and. MOD(dt%npfft*dt%npband*dt%npspinor, dt%np_slk) /= 0) then
4664 : 0 : ABI_ERROR_NOSTOP('np_slk must divide npfft*npband*npspinor.',ierr)
4665 : : end if
4666 : : end if
4667 : : ! slk_rankpp
4668 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'slk_rankpp',dt%slk_rankpp,0,iout)
4669 : :
4670 : : ! wtk
4671 : : ! Check that no k point weight is < 0:
4672 [ + + ]: 120708 : do ikpt=1,nkpt
4673 [ - + ]: 120708 : if (dt%wtk(ikpt)< -tiny(0.0_dp) ) then
4674 : : write(msg, '(a,i5,a,1p,e12.4,a,a,a)' )&
4675 : 0 : 'At k point number',ikpt,' wtk=',dt%wtk(ikpt),' <0.',ch10,&
4676 : 0 : 'Action: check wtk in input file. Each wtk must be >=0.'
4677 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4678 : : end if
4679 : : end do
4680 : :
4681 : : ! w90prtunk
4682 : 7009 : call chkint_ge(0,0,cond_string,cond_values,ierr,'w90prtunk',dt%w90prtunk,0,iout)
4683 : :
4684 : : ! xc_denpos
4685 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'xc_denpos',dt%xc_denpos,1,tiny(one),iout)
4686 : :
4687 : : ! xc_taupos
4688 : : ! Allow for negative value of xc_taupos (to deactivate it)
4689 : : ! call chkdpr(0,0,cond_string,cond_values,ierr,'xc_taupos',dt%xc_taupos,1,tiny(one),iout)
4690 : :
4691 : : ! xc_tb09_c
4692 : 7009 : call chkdpr(0,0,cond_string,cond_values,ierr,'xc_tb09_c',dt%xc_tb09_c,1,0.0_dp,iout)
4693 : : !if (dt%xc_tb09_c>99._dp.and.dt%iscf==22) then
4694 : : ! write(msg, '(a,i4,a,i4,a,a,a,a,a,a)' )&
4695 : : !& 'TB09 XC functional with variable c is not compatible with ODA mixing (iscf=22)!'
4696 : : ! ABI_ERROR_NOSTOP(msg,ierr)
4697 : : !end if
4698 : :
4699 : : ! xred
4700 : : ! Check that two atoms are not on top of each other
4701 [ + + ]: 14278 : do iimage=1,dt%nimage
4702 [ + + ]: 14278 : if(natom>1)then
4703 [ - + + - : 17793 : ABI_MALLOC(frac,(3,natom))
+ - - + -
+ ]
4704 [ + + ]: 43311 : do ia=1,natom
4705 : : ! Map reduced coordinate xred(mu,ia) into [0,1)
4706 : 37380 : 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))
4707 : 37380 : 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))
4708 : 43311 : 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))
4709 : : end do
4710 [ + + ]: 37380 : do ia=1,natom-1
4711 [ + + ]: 398431 : do ib=ia+1,natom
4712 : : if (abs(frac(1,ia)-frac(1,ib))<1.0d-6 .and. &
4713 [ + + + + : 361051 : abs(frac(2,ia)-frac(2,ib))<1.0d-6 .and. &
- + ]
4714 : 31449 : abs(frac(3,ia)-frac(3,ib))<1.0d-6 ) then
4715 [ # # ]: 0 : if(iimage>1)then
4716 : 0 : write(msg,'(2a,i5)') ch10,' The following was observed for image=',iimage
4717 : 0 : call wrtout(iout,msg)
4718 : 0 : call wrtout(std_out,msg)
4719 : : end if
4720 : : write(msg, '(a,i0,a,i0,6a)') &
4721 : 0 : 'Atoms number',ia,' and',ib,' are located at the same point',' of the unit cell',ch10,&
4722 : 0 : '(periodic images are taken into account).',ch10,&
4723 : 0 : 'Action: change the coordinate of one of these atoms in the input file.'
4724 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4725 : : end if
4726 : : end do
4727 : : end do
4728 [ - + ]: 5931 : ABI_FREE(frac)
4729 : : end if
4730 : : end do
4731 : :
4732 : : ! znucl
4733 : : ! Check that znucl and znuclpsp agree
4734 [ + + ]: 15696 : do ipsp=1,npsp
4735 [ - + ]: 15696 : if (abs(dt%znucl(ipsp)-pspheads(ipsp)%znuclpsp)> tol12 ) then
4736 : : write(msg, '(a,i0,a,es12.4,a,a,es12.4,2a)' )&
4737 : 0 : 'For pseudopotential ',ipsp,' znucl from user input file= ',dt%znucl(ipsp),ch10,&
4738 : 0 : 'while znucl from pseudopotential file=',pspheads(ipsp)%znuclpsp,ch10,&
4739 : 0 : 'Action: check znucl in input file, or check psp file. They must agree.'
4740 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4741 : : end if
4742 : : end do
4743 : :
4744 : : ! ZORA
4745 : : ! only values of -3,-2,-1,0,1,2,3 are allowed. 0 is the default.
4746 : 7009 : call chkint_eq(0,0,cond_string,cond_values,ierr,'zora',dt%zora,7,(/-3,-2,-1,0,1,2,3/),iout)
4747 [ + + ]: 7009 : if(dt%zora .NE. 0) then
4748 : 16 : cond_string(1)='zora';cond_values(1)=dt%zora
4749 : : ! require PAW
4750 : 16 : call chkint_eq(1,1,cond_string,cond_values,ierr,'usepaw',dt%usepaw,1,(/1/),iout)
4751 : : end if
4752 [ + + ]: 7009 : if(dt%zora .NE. 0 .and. dt%zora .NE. 1) then
4753 : 14 : cond_string(1)='zora';cond_values(1)=dt%zora
4754 : : ! require nspinor 2
4755 : 14 : call chkint_eq(1,1,cond_string,cond_values,ierr,'nspinor',dt%nspinor,1,(/2/),iout)
4756 : : end if
4757 : :
4758 : : ! bandFFT
4759 [ + + + + ]: 7009 : if(dt%paral_kgb==1.and.dt%optdriver==RUNL_GSTATE) then
4760 : : if (mod(dt%wfoptalg,10) /= 4 .and. mod(dt%wfoptalg,10) /= 2 .and. &
4761 [ + + - + : 592 : mod(dt%wfoptalg,10) /= 1 .and. dt%use_gbt == 0) then
- - ]
4762 : : write(msg,'(a,i0,a,a,a,a)')&
4763 : 0 : & 'The value of wfoptalg is found to be ',dt%wfoptalg,ch10,&
4764 : 0 : & 'This is not allowed in the case of band-FFT parallelization.',ch10,&
4765 : 0 : & 'Action: put wfoptalg = 4, 14 or 112, 114 in your input file'
4766 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4767 : : end if
4768 : : ! Make sure all nband are equal
4769 [ + + + + : 7472 : if (any(dt%nband(1:nkpt*nsppol) /= maxval(dt%nband(1:nkpt*nsppol)) )) then
+ - - + ]
4770 : : write(msg,'(a,a,a)')&
4771 : 0 : 'The number of bands have to remain constant in the case of band-FFT parallelization.',ch10,&
4772 : 0 : 'Action: set all the nbands to the same value in your input file'
4773 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4774 : : end if
4775 [ - + ]: 592 : if (dt%mkmem == 0) then
4776 : : write(msg,'(a,i0,a,a,a,a)')&
4777 : 0 : 'The value of mkmem is found to be ',dt%mkmem,ch10,&
4778 : 0 : 'An out-of-core solution can''t be used in the case of band-FFT parallelization.',ch10,&
4779 : 0 : 'Action: put mkmem = nkpt in your input file'
4780 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4781 : : end if
4782 : : end if
4783 : :
4784 : : ! WVL - wavelets checks and limitations
4785 [ - + ]: 7009 : if(dt%usewvl == 1) then
4786 [ # # ]: 0 : if (dt%wvl_hgrid <= 0) then
4787 : : write(msg,'(a,i0,a,a,a,a)')&
4788 : 0 : 'The value of wvl_hgrid is found to be ',dt%wvl_hgrid,ch10,&
4789 : 0 : 'This value is mandatory and must be positive.',ch10,&
4790 : 0 : 'Action: put wvl_hgrid to a positive value in your input file'
4791 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4792 : : end if
4793 [ # # # # ]: 0 : if (dt%nsym /= 1 .and. dt%icoulomb == 1) then
4794 : : write(msg,'(a,i0,a,a,a,a)')&
4795 : 0 : 'The value of nsym is found to be ',dt%nsym,ch10,&
4796 : 0 : 'No symmetry operations are allowed for isolated systems.',ch10,&
4797 : 0 : 'Action: put nsym = 1 in your input file'
4798 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4799 : : end if
4800 [ # # ]: 0 : if (dt%optstress > 0) then
4801 : : write(msg,'(a,i0,a,a,a,a)')&
4802 : 0 : 'The value of optstress is found to be ', dt%optstress, ch10,&
4803 : 0 : 'There is no stress computation available with the wavelet code.',ch10,&
4804 : 0 : 'Action: put optstress = 0 in your input file'
4805 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4806 : : end if
4807 [ # # ]: 0 : if (usepaw == 1) then
4808 : 0 : ABI_WARNING('WVL+PAW is under development')
4809 : : end if
4810 [ # # ]: 0 : if (dt%nspden > 2) then
4811 : : write(msg,'(a,i0,a,a,a,a)')&
4812 : 0 : 'The value of nspden is found to be ', dt%nspden, ch10, &
4813 : 0 : 'The wavelet computation is not allowed with non-colinear spin.',ch10,&
4814 : 0 : 'Action: put nspden = 1 or 2 in your input file'
4815 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4816 : : end if
4817 [ # # ]: 0 : if (dt%nspden /= dt%nsppol) then
4818 : : write(msg,'(a,i0,2a,i0,2a)')&
4819 : 0 : 'The value of nspden is found to be ', dt%nspden, ch10, &
4820 : 0 : 'and the one of nsppol is found to be ', dt%nsppol, ch10, &
4821 : 0 : 'In wavelet computation, nspden and nsppol must be equal.'
4822 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4823 : : end if
4824 : : ! We check the consistency of occupation, empty bands are not allowed.
4825 [ # # ]: 0 : if (dt%nsppol == 2) then
4826 : 0 : mband = dt%nelect
4827 : : else
4828 : 0 : mband = dt%mband
4829 : : end if
4830 [ # # ]: 0 : do iimage=1,dt%nimage
4831 [ # # ]: 0 : do ii = 1, mband, 1
4832 [ # # # # ]: 0 : if (dt%occ_orig(ii,iimage) < tol8 .and. dt%iscf == 0) then
4833 : : write(msg,'(a,f7.4,6a)')&
4834 : 0 : 'One value of occ is found to be ', dt%occ_orig(ii,iimage), ch10, &
4835 : 0 : 'The direct minimization is not allowed with empty bands.',ch10,&
4836 : 0 : 'Action: use occopt = 1 for automatic band filling or', ch10, &
4837 : 0 : 'change occ value in your input file'
4838 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4839 : : end if
4840 : : end do
4841 : : enddo
4842 [ # # ]: 0 : if (npsp /= dt%ntypat) then
4843 : 0 : write(msg, '(a,a,a,a,I0,a,I0,a,a,a)' ) ch10,&
4844 : 0 : 'consistency checks failed,', ch10, &
4845 : 0 : 'dtset%npsp (', npsp, ') /= dtset%ntypat (', dt%ntypat, ').', ch10, &
4846 : 0 : 'No alchemy pseudo are allowed with wavelets.'
4847 : 0 : ABI_ERROR_NOSTOP(msg,ierr)
4848 : : end if
4849 : : end if
4850 : :
4851 : : ! Test on tolerances (similar tests are performed in scprqt, so keep the two versions in synch)
4852 [ + + ]: 7009 : if (any(optdriver == [RUNL_GSTATE, RUNL_RESPFN])) then
4853 : 6396 : ttolwfr=0 ; ttoldff=0 ; ttoldfe=0 ; ttolvrs=0; ttolrff=0; ttoldmag=0
4854 [ + + ]: 6396 : if(abs(dt%tolwfr)>tiny(zero))ttolwfr=1
4855 [ + + ]: 6396 : if(abs(dt%toldff)>tiny(zero))ttoldff=1
4856 [ + + ]: 6396 : if(abs(dt%tolrff)>tiny(zero))ttolrff=1
4857 [ + + ]: 6396 : if(abs(dt%toldfe)>tiny(zero))ttoldfe=1
4858 [ + + ]: 6396 : if(abs(dt%tolvrs)>tiny(zero))ttolvrs=1
4859 [ + + ]: 6396 : if(abs(dt%toldmag)>tiny(zero))ttoldmag=1
4860 : :
4861 : : ! If non-scf calculations, tolwfr must be defined
4862 [ + + + - : 6396 : if(ttolwfr /= 1 .and. ((dt%iscf<0 .and. dt%iscf/=-3) .or. dt%rf2_dkdk/=0 .or. dt%rf2_dkde/=0))then
- + ]
4863 : : write(msg,'(a,a,a,es14.6,a,a)')&
4864 : 0 : 'When iscf < 0 and /= -3, or when rf2_dkdk /= 0 or rf2_dkde /= 0, tolwfr must be strictly',ch10,&
4865 : 0 : 'positive as this is the only convergence criterion that can be used, while it is: ',dt%tolwfr,ch10,&
4866 : 0 : 'Action: use tolwfr in your input file and resubmit the job.'
4867 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4868 : : end if
4869 : : ! toldff only allowed when prtfor==1
4870 : : !if((ttoldff == 1 .or. ttolrff == 1) .and. dt%prtfor==0 )then
4871 : : ! ABI_ERROR_NOSTOP('toldff only allowed when prtfor=1!', ierr)
4872 : : !end if
4873 : :
4874 : : ! If SCF calculations, one and only one of these can differ from zero
4875 [ + + + + : 6396 : if ( (dt%iscf>0 .or. dt%iscf==-3) .and. &
- + - + ]
4876 : : & ( (ttolwfr==1.and.ttoldff+ttoldfe+ttolvrs+ttolrff+ttoldmag>1) .or. (ttolwfr==0.and.ttoldff+ttoldfe+ttolvrs+ttolrff+ttoldmag/=1) ) ) then
4877 : : write(msg,'(6a,es14.6,a,es14.6,a,es14.6,a,a,es14.6,a,es14.6,a,i0,2a)' )&
4878 : 0 : 'For the SCF case, one and only one of the input tolerance criteria ',ch10,&
4879 : 0 : 'toldff, tolrff, toldfe, toldmag or tolvrs ','must differ from zero, while they are',ch10,&
4880 : 0 : 'toldff=',dt%toldff,', tolrff=',dt%tolrff,', toldfe=',dt%toldfe,ch10,&
4881 : 0 : 'toldmag=',dt%toldmag,'and tolvrs=',dt%tolvrs,' for idtset: ', idtset, ch10,&
4882 : 0 : 'Action: change your input file and resubmit the job.'
4883 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4884 : : end if
4885 : :
4886 [ + + - + ]: 6396 : if (ttolwfr==1.and.dt%tolwfr_diago>dt%tolwfr) then
4887 : : write(msg, '(2a,2(a,es14.6),a)' )&
4888 : 0 : ' tolwfr_diago cannot be bigger than tolwfr !',ch10,&
4889 : 0 : ' tolwfr=',dt%tolwfr,' and tolwfr_diago=',dt%tolwfr_diago,&
4890 : 0 : ' Action: change the value of tolwfr or tolwfr_diago in the input file.'
4891 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4892 : : end if
4893 : :
4894 : : end if
4895 : :
4896 [ - + ]: 7009 : if (optdriver == RUNL_GWR) then
4897 : 0 : msg = "G0W0, HDIAGO, HDIAGO_FULL, RPA_ENERGY, EGEW, EGW0, G0EW, G0V, CC4S, CC4S_FULL, CC4S_FROM_WFK, GAMMA_GW, CHI0"
4898 [ # # ]: 0 : if (.not. string_in(dt%gwr_task, msg)) then
4899 : 0 : ABI_ERROR_NOSTOP(sjoin("Invalid gwr_task:`", dt%gwr_task, "`, must be among:", msg), ierr)
4900 : : end if
4901 : : #ifndef HAVE_LINALG_SCALAPACK
4902 : 0 : ABI_ERROR("GWR code requires scalapack library")
4903 : : #endif
4904 : :
4905 : : ! Avoid wasting CPUs if nsppol==2.
4906 : : !if (dt%nsppol == 2 .and. .not. iseven(nproc) .and. nproc > 1) then
4907 : : ! write(msg,'(3a)') "Spin-polarized GW calculations should be run with an even number of processors ",ch10,&
4908 : : ! " for achieving an optimal distribution of memory and CPU load. Please change the number of processors."
4909 : : ! ABI_ERROR_NOSTOP(msg, ierr)
4910 : : !end if
4911 [ # # # # ]: 0 : if (dt%usepaw == 1 .and. .not. string_in(dt%gwr_task, "HDIAGO, HDIAGO_FULL, CC4S, CC4S_FULL, CC4S_FROM_WFK")) then
4912 : 0 : ABI_ERROR_NOSTOP("GWR with PAW not yet implemented", ierr)
4913 : : end if
4914 : : !if (dt%nshiftk /= 1 .or. any(abs(dt%shiftk(:,1)) > tol6)) then
4915 : : ! ABI_ERROR_NOSTOP('GWR requires Gamma-centered k-meshes', ierr)
4916 : : !end if
4917 : : !if (dt%nspinor == 2 .and. .not. string_in(dt%gwr_task, "HDIAGO, HDIAGO_FULL")) then
4918 : : ! ABI_ERROR_NOSTOP('GWR does not support nspinor == 2', ierr)
4919 : : !end if
4920 : : end if
4921 : :
4922 : : ! ===========================================================
4923 : : ! Write COMMENTs if some combination of input vars look weird
4924 : : ! ===========================================================
4925 [ + + + + : 37324 : if (optdriver == RUNL_EPH .and. dt%dipdip /= 0 .and. any(dt%occopt == [3, 4, 5, 6, 7])) then
+ + + - +
+ ]
4926 : 31 : ABI_COMMENT("dipdip can be set to 0 in case of metals whereas dipdip 1 should be used in polar materials.")
4927 : : end if
4928 : :
4929 : : ! Check features that are not compatible with the generalized Bloch theorem.
4930 [ + + ]: 7009 : if (dt%use_gbt /= 0) then
4931 : : ! ABI_CHECK_NOSTOP(optdriver == RUNL_GSTATE, 'GBT can only be used in GS calculations', ierr)
4932 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%usepaw == 0, 'GBT does not support PAW', ierr)
4933 [ - + ]: 14 : if (dt%paral_kgb /= 0) then
4934 [ # # ]: 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)
4935 [ # # ]: 0 : ABI_CHECK_NOSTOP(mpi_enregs(idtset)%nproc_spinor == 1, 'GBT with paral_kgb currently requires npspinor 1', ierr)
4936 [ # # # # ]: 0 : if (mpi_enregs(idtset)%nproc_band > 1 .or. mpi_enregs(idtset)%nproc_fft > 1) then
4937 [ # # ]: 0 : ABI_CHECK_NOSTOP(mod(dt%wfoptalg,10) == 4, 'GBT band/FFT parallelism currently requires wfoptalg 4, 14 or 114', ierr)
4938 : : else
4939 [ # # ]: 0 : ABI_CHECK_NOSTOP(dt%wfoptalg == 0, 'GBT k-point-only parallelism currently requires wfoptalg 0', ierr)
4940 : : end if
4941 : : else
4942 [ - + - - ]: 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)
4943 : : end if
4944 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%nsym == 1, 'GBT cannot exploit spatial symmetries, please use nsym 1', ierr)
4945 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%kptopt == 4, 'GBT requires kptopt 4', ierr)
4946 [ + + - + ]: 14 : ABI_CHECK_NOSTOP(dt%use_gbt == 1 .or. dt%useylm == 0, 'GBT with spin-orbit coupling requires useylm 0', ierr)
4947 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%gpu_option == ABI_GPU_DISABLED, 'GBT is not compatible with GPUs', ierr)
4948 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%nspinor == 2, 'GBT requires nspinor 2', ierr)
4949 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%npspinor == 1, 'GBT does not support spinor parallelization, please use npspinor 1', ierr)
4950 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%nspden == 4, 'GBT requires nspden 4', ierr)
4951 [ + + + - : 126 : ABI_CHECK_NOSTOP(all(dt%istwfk(1:nkpt) == 1), 'GBT requires istwfk == 1', ierr)
- + ]
4952 [ - + ]: 14 : ABI_CHECK_NOSTOP(dt%usefock == 0, 'GBT with Fock is not coded', ierr)
4953 [ - + ]: 14 : ABI_CHECK_NOSTOP(.not. xc_is_mgga, 'GBT with meta-GGA is not coded', ierr)
4954 : : ! ABI_CHECK_NOSTOP(dt%ionmov == 0, 'GBT and atomic relaxation not tested', ierr)
4955 : : ! ABI_CHECK_NOSTOP(dt%optcell == 0, 'GBT and cell relaxation not coded', ierr)
4956 [ + - + - : 14 : if (all(abs(dt%spinat(1:2, 1:dt%natom)) < tol8)) then
- + - + ]
4957 : 0 : ABI_CHECK_NOSTOP(.False., 'at least one spinat(:,iat) should have non-zero x or y components', ierr)
4958 : : end if
4959 [ + + ]: 14 : if(dt%use_gbt == 1) then
4960 [ + + + - : 20 : ABI_CHECK_NOSTOP(all(dt%so_psp(1:npsp) == 0), 'use_gbt = 1 requires so_psp == 0', ierr)
- + ]
4961 : : end if
4962 [ + + ]: 14 : if(dt%use_gbt == 3 .or. dt%use_gbt == 4) then
4963 [ + + ]: 2 : if (dt%use_gbt == 4) then
4964 : 1 : msg='use_gbt = 4 uses the self-consistent SOC-free GBT Hamiltonian as reference;'
4965 [ + - ]: 1 : msg=trim(msg)//' full SOC is added by post-SCF k-string diagonalization.'
4966 : 1 : ABI_COMMENT(msg)
4967 : : else
4968 : 1 : msg='use_gbt = 3 uses the self-consistent GBT+PSOC Hamiltonian as reference;'
4969 [ + - ]: 1 : msg=trim(msg)//' full-SOC k-string correction is not part of the SCF Hamiltonian.'
4970 : 1 : ABI_COMMENT(msg)
4971 : : end if
4972 [ + - - + : 2 : if (dt%nstep == 0 .and. dt%getwfk == 0 .and. dt%irdwfk == 0 .and. &
- - - - ]
4973 : : & dt%getwfk_filepath == ABI_NOFILE) then
4974 : 0 : write(msg,'(a,i0,a)')'use_gbt = ',dt%use_gbt,&
4975 : 0 : & ' with nstep = 0 is a correction-only restart and requires a reference WFK input.'
4976 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4977 : : end if
4978 [ - + - - : 2 : if (dt%nstep /= 0 .and. &
- - ]
4979 : : & (xmpi_comm_size(mpi_enregs(idtset)%comm_cell) /= 1 .or. dt%mkmem /= nkpt)) then
4980 : 0 : write(msg,'(a,i0,a)')'use_gbt = ',dt%use_gbt,&
4981 : 0 : & ' full-SOC correction during the reference calculation currently requires'
4982 [ # # ]: 0 : msg=trim(msg)//' one MPI rank and mkmem = nkpt.'
4983 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4984 : : end if
4985 [ - + ]: 2 : if (.not. gbt_kmesh_is_closed_q(dt%qgbt, dt%kptns, nkpt)) then
4986 : : write(msg,'(a,3es16.8)')&
4987 : 0 : & 'Full-SOC GBT requires qgbt to map the k-point mesh onto closed k strings; qgbt=',dt%qgbt
4988 [ # # ]: 0 : msg=trim(msg)//' Use a commensurate ngkpt/shiftk so every k+qgbt point is present.'
4989 : 0 : ABI_ERROR_NOSTOP(msg, ierr)
4990 : : end if
4991 : : end if
4992 : :
4993 : : ! in calcdenmagsph we wrap the atoms in the first unit cell assuming the magnetization is periodic
4994 : : ! but this is not the case when GBT is used. So make sure all atomic sites are in the first unit cell.
4995 [ - + + - : 42 : ABI_MALLOC(my_xred, (3, dt%natom))
+ - + - -
+ - + ]
4996 [ - + + - : 28 : ABI_MALLOC(xshift, (3, dt%natom))
- + - + ]
4997 [ + + + + ]: 82 : call wrap2_zero_one(dt%xred_orig(:,1:dt%natom,1), my_xred, xshift)
4998 : :
4999 [ + + + + : 82 : if (any(abs(dt%xred_orig(:,1:dt%natom,1) - my_xred) > tol6)) then
+ - - + ]
5000 : 0 : ABI_CHECK_NOSTOP(.False., "GBT requires fractional coordinates to be in the unit cell when computing mx, my!", ierr)
5001 : : end if
5002 : :
5003 [ - + ]: 14 : ABI_FREE(my_xred)
5004 [ - + ]: 14 : ABI_FREE(xshift)
5005 : : end if
5006 : :
5007 : : ! Consistency check for GSTORE input variables.
5008 [ + + - + ]: 7009 : if (dt%gstore_kzone == "ibz" .and. dt%gstore_qzone == "ibz") then
5009 : 0 : ABI_CHECK_NOSTOP(.False., "gstore_kzone and gstore_qzone cannot be both in the 'ibz' ", ierr)
5010 : : end if
5011 [ + + - + ]: 7009 : if (dt%gstore_use_lgk /= 0 .and. dt%gstore_qzone /= "bz") then
5012 : 0 : ABI_CHECK_NOSTOP(.False., "when gstore_use_lgk /= 0, gstore_qzone must be 'bz' ", ierr)
5013 : : end if
5014 [ - + - - ]: 7009 : if (dt%gstore_use_lgq /= 0 .and. dt%gstore_kzone /= "bz") then
5015 : 0 : ABI_CHECK_NOSTOP(.False., "when gstore_use_lgq /= 0, gstore_kzone must be 'bz' ", ierr)
5016 : : end if
5017 [ - + ]: 7009 : if (dt%gstore_sym /= 0 .and. dt%gstore_sym /= 1 .and. dt%gstore_sym /= 2) then
5018 : 0 : ABI_CHECK_NOSTOP(.False., "gstore_sym must be 0, 1, or 2 ", ierr)
5019 : : end if
5020 [ + - - - : 7009 : if (dt%gstore_sym /= 0 .and. .not. (dt%gstore_kzone == "bz" .and. dt%gstore_qzone == "bz")) then
- - ]
5021 : 7009 : ABI_CHECK_NOSTOP(.False., "gstore_sym /= 0 requires gstore_kzone == 'bz' and gstore_qzone == 'bz' ", ierr)
5022 : : end if
5023 : : !if (dt%gstore_sym == 2 .and. dt%gstore_use_lgk == 0) then
5024 : : ! ABI_CHECK_NOSTOP(.False., "gstore_sym == 2 requires gstore_use_lgk == 1 ", ierr)
5025 : : !end if
5026 [ - + - - ]: 7009 : if (dt%gstore_sym /= 0 .and. nspinor == 2) then
5027 : 0 : ABI_CHECK_NOSTOP(.False., "gstore_sym /= 0 is not compatible with nspinor 2 ", ierr)
5028 : : end if
5029 : :
5030 : : ! If molecular dynamics or structural optimization is being done
5031 : : ! (dt%ionmov>0), make sure not all atoms are fixed
5032 : : ! if (dt%ionmov > 0) then
5033 : : ! if (natfix == natom) then
5034 : : ! write(msg, '(a,a,a,a,i4,a,i5,a,a,i5,a,a,a,a,a,a)' ) ch10,&
5035 : : ! & ' setup1: ERROR -',ch10,&
5036 : : ! & ' ionmov is ',dt%ionmov,' and number of fixed atoms is ',natfix,ch10,&
5037 : : ! & ' while number of atoms natom is ',natom,'.',ch10,&
5038 : : ! & ' Thus all atoms are fixed and option ionmov to move atoms',&
5039 : : ! & ' is inconsistent.',ch10,&
5040 : : ! & ' Action: change ionmov or natfix and iatfix in input file and resubmit.'
5041 : : ! call wrtout(std_out,msg)
5042 : : ! ierr = ierr + 1
5043 : : ! end if
5044 : : ! end if
5045 : :
5046 : : ! Should check that the symmetry operations are consistent with iatfixx,
5047 : : ! iatfixy and iatfixz (diagonal symmetry operations)
5048 : :
5049 : : ! Should check values of fftalg
5050 : :
5051 : : ! Must have nqpt=1 for rfphon=1
5052 : :
5053 : : ! Here ends the checking section **************************************
5054 : 7009 : call dt%free()
5055 : 8450 : ierr_dtset(idtset)=ierr
5056 : : end do ! idtset
5057 : :
5058 [ + + - + ]: 9891 : if (maxval(dtsets(:)%usewvl) > 0) then
5059 : 0 : write(msg,'(4a)') ch10,&
5060 : 0 : ' Comparison between wvl_hgrid and ecut',ch10,&
5061 : 0 : ' real-space mesh | eq. Ec around atoms | eq. Ec further from atoms'
5062 : 0 : ABI_COMMENT(msg)
5063 : 0 : wvl_hgrid = zero
5064 : 0 : twvl = .false.
5065 [ # # ]: 0 : do idtset=1,ndtset_alloc
5066 : : ! Give an indication to the equivalent ecut corresponding to given hgrid.
5067 [ # # # # ]: 0 : if (dtsets(idtset)%usewvl == 1 .and. wvl_hgrid /= dtsets(idtset)%wvl_hgrid) then
5068 : : write(msg,'(F11.3,A,F16.1,A,F16.1,A)') &
5069 : 0 : dtsets(idtset)%wvl_hgrid, " bohr |", &
5070 : 0 : two * pi * pi / (dtsets(idtset)%wvl_hgrid ** 2), " Ht | ", &
5071 : 0 : half * pi * pi / (dtsets(idtset)%wvl_hgrid ** 2), " Ht"
5072 : 0 : call wrtout(std_out,msg)
5073 : 0 : wvl_hgrid = dtsets(idtset)%wvl_hgrid
5074 : : end if
5075 [ # # # # : 0 : twvl = twvl .or. (dtsets(idtset)%usewvl == 1 .and. dtsets(idtset)%iomode /= IO_MODE_ETSF)
# # ]
5076 : : end do
5077 [ # # ]: 0 : if (twvl) then
5078 : : write(msg,'(5a)') &
5079 : 0 : 'Restart files from wavelets in non ETSF format does not follow', ch10, &
5080 : 0 : 'the ABINIT standards.', ch10, &
5081 : 0 : 'Set iomode to 3 to use ETSF restart files.'
5082 : 0 : ABI_WARNING(msg)
5083 : : end if
5084 : : end if
5085 : :
5086 : : ! If there was a problem, then stop.
5087 : 1441 : call xmpi_sum(ierr_dtset, comm, mpierr)
5088 [ + + ]: 8450 : ierr=sum(ierr_dtset(1:ndtset_alloc)/mpi_enregs(1:ndtset_alloc)%nproc)
5089 : :
5090 [ - + ]: 1441 : if (ierr==1) then
5091 : 0 : write(msg,'(6a)')ch10,&
5092 : 0 : 'Checking consistency of input data against itself revealed some problem(s).',ch10,&
5093 : 0 : 'So, stopping. The details of the problem(s) are given in the error file or the standard output file (= "log" file).',ch10,&
5094 : 0 : 'In parallel, the details might not even be printed there. Then, try running in sequential to see the details.'
5095 : 0 : call wrtout(iout,msg)
5096 : : write(msg,'(a,i0,5a)')&
5097 : 0 : 'Checking consistency of input data against itself gave ',ierr,' inconsistency.',ch10,&
5098 : 0 : 'The details of the problem can be FOUND ABOVE (or in output or log file).',ch10,&
5099 : 0 : 'In parallel, the details might not even be printed there. Then, try running in sequential to see the details.'
5100 : 0 : ABI_ERROR(msg)
5101 : : end if
5102 [ - + ]: 1441 : if (ierr > 1) then
5103 : : write(msg,'(a,i0,7a)')&
5104 : 0 : 'Checking consistency of input data against itself gave ',ierr,' inconsistencies.',ch10,&
5105 : 0 : 'The details of the problems can be FOUND ABOVE (or in output or log file), in an earlier WARNING.',ch10,&
5106 : 0 : 'In parallel, the details might not even be printed there. Then, try running in sequential to see the details.',ch10,&
5107 : 0 : "Also, try to run abinit in sequential in dry-run mode with e.g., `abinit INPUT -d` to detect problems in the INPUT."
5108 : 0 : ABI_ERROR(msg)
5109 : : end if
5110 : :
5111 [ - + ]: 1441 : ABI_FREE(ierr_dtset)
5112 : :
5113 [ + + - + ]: 1441 : if (ndtset_alloc /= 1 .and. get_timelimit() > zero) then
5114 : 0 : ABI_ERROR("--timelimit option cannot be used when ndtset > 1")
5115 : : end if
5116 : :
5117 : : DBG_EXIT("COLL")
5118 : :
5119 [ - + - + : 2882 : end subroutine chkinp
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ - + - +
- + - + -
+ ]
5120 : : !!***
5121 : :
5122 : 2 : logical function gbt_kmesh_is_closed_q(qgbt,kptns,nkpt) result(is_closed)
5123 : :
5124 : : !Arguments ------------------------------------
5125 : : !scalars
5126 : : integer,intent(in) :: nkpt
5127 : : !arrays
5128 : : real(dp),intent(in) :: qgbt(3),kptns(3,nkpt)
5129 : :
5130 : : !Local variables-------------------------------
5131 : : !scalars
5132 : : integer :: g0(3),ikpt,jkpt
5133 : : !arrays
5134 : : real(dp) :: target(3)
5135 : : ! *************************************************************************
5136 : :
5137 : 2 : is_closed=.false.
5138 [ + + ]: 18 : do ikpt=1,nkpt
5139 [ + + ]: 64 : target(:)=kptns(:,ikpt)+qgbt(:)
5140 [ - + ]: 72 : do jkpt=1,nkpt
5141 [ + + ]: 72 : if (isamek(target,kptns(:,jkpt),g0)) exit
5142 : : end do
5143 [ + - ]: 18 : if (jkpt > nkpt) return
5144 : : end do
5145 : 2 : is_closed=.true.
5146 : :
5147 : : end function gbt_kmesh_is_closed_q
5148 : : !!***
5149 : :
5150 : : end module m_chkinp
5151 : : !!***
|
