Line data Source code
1 : !!****m* ABINIT/m_gwls_sternheimer
2 : !! NAME
3 : !! m_gwls_sternheimer
4 : !!
5 : !! FUNCTION
6 : !!
7 : !!
8 : !! COPYRIGHT
9 : !! Copyright (C) 2009-2026 ABINIT group (JLJ, BR, MC)
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_gwls_sternheimer
23 :
24 : implicit none
25 :
26 : private
27 : !!***
28 :
29 : public :: gwls_sternheimer
30 : !!***
31 :
32 : contains
33 : !!***
34 :
35 : !!****f* ABINIT/gwls_sternheimer
36 : !! NAME
37 : !! gwls_sternheimer
38 : !!
39 : !! FUNCTION
40 : !! .
41 : !!
42 : !! INPUTS
43 : !! dtset <type(dataset_type)>=all input variables in this dataset
44 : !!
45 : !! OUTPUT
46 : !!
47 : !! SOURCE
48 :
49 8 : subroutine gwls_sternheimer(acell_img,amu_img,codvsn,cpui,dtfil,dtset,etotal_img,fcart_img,&
50 8 : & gred_img,iexit,intgres_img,mixalch_img,mpi_enreg,nimage,npwtot,occ_img,&
51 8 : & pawang,pawrad,pawtab,psps,rprim_img,strten_img,vel_cell_img,vel_img,xred_img,&
52 8 : & filnam,filstat,idtset,jdtset,ndtset) ! optional arguments
53 :
54 : use m_gwls_utility, only : master_debug, files_status_new, files_status_old
55 : ! use m_gwls_wf, only : norm_k
56 : use m_gwls_hamiltonian, only : destroy_H, exchange, g_to_r, eig
57 : use m_gwls_TimingLog
58 : use m_gwls_valenceWavefunctions
59 : use m_gwls_ComputeCorrelationEnergy
60 : use m_gwls_GenerateEpsilon
61 : use m_dtset
62 :
63 : use defs_basis
64 : use defs_wvltypes
65 : use m_pawang
66 : use m_pawrad
67 : use m_pawtab
68 : use m_abicore
69 : use m_errors
70 : use m_dtfil
71 :
72 : use defs_datatypes, only : pseudopotential_type
73 : use defs_abitypes, only : MPI_type
74 : use m_time, only : timab
75 : use m_gstateimg, only : gstateimg
76 :
77 : !Arguments ------------------------------------
78 : !scalars
79 : integer,intent(in) :: nimage
80 : integer,optional,intent(in) :: idtset,ndtset
81 : integer,intent(inout) :: iexit
82 : real(dp),intent(in) :: cpui
83 : character(len=8),intent(in) :: codvsn
84 : character(len=fnlen),optional,intent(in) :: filstat
85 : type(MPI_type),intent(inout) :: mpi_enreg
86 : type(datafiles_type),target,intent(inout) :: dtfil
87 : type(dataset_type),intent(inout) :: dtset
88 : type(pawang_type),intent(inout) :: pawang
89 : type(pseudopotential_type),intent(inout) :: psps
90 : !arrays
91 : integer,optional,intent(in) :: jdtset(:)
92 : integer,intent(out) :: npwtot(dtset%nkpt)
93 : character(len=fnlen),optional,intent(in) :: filnam(:)
94 : real(dp), intent(out) :: etotal_img(nimage),fcart_img(3,dtset%natom,nimage)
95 : real(dp), intent(out) :: gred_img(3,dtset%natom,nimage),strten_img(6,nimage)
96 : real(dp), intent(out) :: intgres_img(dtset%nspden,dtset%natom,nimage)
97 : real(dp),intent(inout) :: acell_img(3,nimage),amu_img(dtset%ntypat,nimage),occ_img(dtset%mband*dtset%nkpt*dtset%nsppol,nimage)
98 : real(dp),intent(inout) :: mixalch_img(dtset%npspalch,dtset%ntypalch,nimage)
99 : real(dp),intent(inout) :: rprim_img(3,3,nimage),vel_cell_img(3,3,nimage),vel_img(3,dtset%natom,nimage)
100 : real(dp),intent(inout) :: xred_img(3,dtset%natom,nimage)
101 : type(pawrad_type),intent(inout) :: pawrad(psps%ntypat*psps%usepaw)
102 : type(pawtab_type),intent(inout) :: pawtab(psps%ntypat*psps%usepaw)
103 : !Local variables ------------------------------
104 :
105 : integer :: e_index
106 : real(dp) :: exchange_energy
107 : real(dp) :: vxc_energy
108 : real(dp) :: DFT_band_energy
109 8 : type(wvl_data) :: wvl
110 :
111 : ! timing
112 : real(dp) :: tsec(2)
113 : integer :: GWLS_TIMAB, OPTION_TIMAB
114 : !END DEBUG
115 : ! *************************************************************************
116 :
117 : ! initialize to zero
118 :
119 : ! start new increment of the GWLS timer
120 8 : GWLS_TIMAB = 1501
121 8 : OPTION_TIMAB = 1
122 8 : call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
123 :
124 :
125 8 : master_debug = .false.
126 : !master_debug = .true.
127 :
128 : !Governs the status of all opened files formerly with the status 'new' harcoded.
129 : !It is initialized in the m_gwls_utility module as 'new'; this default is overriden here if desired.
130 8 : files_status_new = 'unknown'
131 : !Governs the status of all opened files formerly with the status 'old' harcoded.
132 : !It is initialized in the m_gwls_utility module as 'old'; this default is overriden here if desired.
133 8 : files_status_old = 'unknown'
134 :
135 : ! Test the input to make sure it is consistent with what
136 : ! the code can do
137 : !call test_input(dtset2,psps2)
138 :
139 : !Initializing variables and build the Hamiltonian using build_H
140 :
141 8 : GWLS_TIMAB = 1521
142 : OPTION_TIMAB = 1
143 8 : call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
144 :
145 :
146 : call gstateimg(acell_img,amu_img,codvsn,cpui,dtfil,dtset,etotal_img,fcart_img,&
147 : & gred_img,iexit,intgres_img,mixalch_img,mpi_enreg,nimage,npwtot,occ_img,&
148 : & pawang,pawrad,pawtab,psps,rprim_img,strten_img,vel_cell_img,vel_img,wvl,xred_img,&
149 8 : & filnam,filstat,idtset,jdtset,ndtset) ! optional arguments
150 :
151 8 : OPTION_TIMAB = 2
152 8 : call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
153 :
154 :
155 : ! tabulate the valence wavefunctions, to be used throughout the code!
156 : ! TODO : put in build_H and destroy_H
157 8 : GWLS_TIMAB = 1522
158 8 : OPTION_TIMAB = 1
159 8 : call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
160 :
161 8 : call prepareValenceWavefunctions()
162 :
163 8 : OPTION_TIMAB = 2
164 8 : call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
165 :
166 :
167 :
168 8 : e_index = dtset%gwls_band_index
169 8 : DFT_band_energy = eig(e_index)
170 :
171 8 : write(std_out,10) ' '
172 8 : write(std_out,10) ' GWLS RESULTS '
173 8 : write(std_out,10) ' ----------------------------- '
174 8 : write(std_out,12) ' For orbital |psi_e>, with e : ',e_index
175 8 : write(std_out,14) ' DFT eigenenergy : ',DFT_band_energy,' Ha = ',DFT_band_energy*Ha_eV,' eV'
176 8 : flush(std_out)
177 :
178 8 : write(ab_out,10) ' '
179 8 : write(ab_out,10) ' GWLS RESULTS '
180 8 : write(ab_out,10) ' ----------------------------- '
181 8 : write(ab_out,12) ' For orbital |psi_e>, with e : ',e_index
182 8 : write(ab_out,14) ' DFT eigenenergy : ',DFT_band_energy,' Ha = ',DFT_band_energy*Ha_eV,' eV'
183 :
184 8 : if (dtset%gwls_exchange /= 0) then
185 :
186 8 : GWLS_TIMAB = 1502
187 8 : OPTION_TIMAB = 1
188 8 : call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
189 :
190 8 : call compute_Exchange_and_Correlation_energies(e_index, exchange_energy, Vxc_energy)
191 :
192 8 : OPTION_TIMAB = 2
193 8 : call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
194 :
195 :
196 :
197 :
198 8 : write(std_out,14) ' <psi_e | V_xc | psi_e> : ',vxc_energy ,' Ha = ',vxc_energy *Ha_eV,' eV'
199 8 : write(std_out,14) ' <psi_e | Sigma_x | psi_e> : ',exchange_energy,' Ha = ',exchange_energy*Ha_eV,' eV'
200 8 : flush(std_out)
201 :
202 8 : write(ab_out,14) ' <psi_e | V_xc | psi_e> : ',vxc_energy ,' Ha = ',vxc_energy *Ha_eV,' eV'
203 8 : write(ab_out,14) ' <psi_e | Sigma_x | psi_e> : ',exchange_energy,' Ha = ',exchange_energy*Ha_eV,' eV'
204 : else
205 0 : exchange_energy = zero
206 0 : Vxc_energy = zero
207 :
208 : end if
209 :
210 8 : if (dtset%gwls_correlation == 3) then
211 :
212 6 : call setup_timing_log()
213 :
214 6 : GWLS_TIMAB = 1503
215 6 : OPTION_TIMAB = 1
216 :
217 6 : call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
218 :
219 6 : call compute_correlations_shift_lanczos(dtset, exchange_energy, Vxc_energy,master_debug)
220 :
221 6 : OPTION_TIMAB = 2
222 6 : call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
223 :
224 :
225 6 : call close_timing_log()
226 :
227 2 : else if (dtset%gwls_correlation == 4) then
228 1 : call setup_timing_log()
229 1 : call compute_correlations_no_model_shift_lanczos(dtset, exchange_energy, Vxc_energy,master_debug)
230 1 : call close_timing_log()
231 :
232 1 : else if (dtset%gwls_correlation == 5) then
233 1 : call setup_timing_log()
234 1 : call Driver_GeneratePrintDielectricEigenvalues(dtset)
235 1 : call close_timing_log()
236 :
237 :
238 : end if
239 :
240 8 : call cleanupValenceWavefunctions()
241 :
242 8 : call destroy_H()
243 :
244 8 : GWLS_TIMAB = 1501
245 8 : OPTION_TIMAB = 2
246 8 : call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
247 :
248 :
249 : 10 format(A)
250 : 12 format(A,I6)
251 : 14 format(A,ES24.16,A,F16.8,A)
252 :
253 8 : end subroutine gwls_sternheimer
254 : !!***
255 :
256 : end module m_gwls_sternheimer
257 : !!***
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