Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Routines for printing information in context of the BSE calculation
10 : !> \par History
11 : !> 10.2024 created [Maximilian Graml]
12 : ! **************************************************************************************************
13 : MODULE bse_print
14 :
15 : USE atomic_kind_types, ONLY: get_atomic_kind
16 : USE bse_properties, ONLY: compute_absorption_spectrum,&
17 : exciton_descr_type
18 : USE bse_util, ONLY: filter_eigvec_contrib
19 : USE cp_fm_types, ONLY: cp_fm_get_info,&
20 : cp_fm_type
21 : USE input_constants, ONLY: bse_screening_alpha,&
22 : bse_screening_rpa,&
23 : bse_screening_tdhf,&
24 : bse_screening_w0
25 : USE kinds, ONLY: dp
26 : USE mp2_types, ONLY: mp2_type
27 : USE particle_types, ONLY: particle_type
28 : USE physcon, ONLY: angstrom,&
29 : evolt
30 : USE qs_environment_types, ONLY: get_qs_env,&
31 : qs_environment_type
32 : #include "./base/base_uses.f90"
33 :
34 : IMPLICIT NONE
35 :
36 : PRIVATE
37 :
38 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'bse_print'
39 :
40 : PUBLIC :: print_BSE_start_flag, fm_write_thresh, print_excitation_energies, &
41 : print_output_header, print_transition_amplitudes, print_optical_properties, &
42 : print_exciton_descriptors
43 :
44 : CONTAINS
45 :
46 : ! **************************************************************************************************
47 : !> \brief ...
48 : !> \param bse_tda ...
49 : !> \param bse_abba ...
50 : !> \param unit_nr ...
51 : ! **************************************************************************************************
52 42 : SUBROUTINE print_BSE_start_flag(bse_tda, bse_abba, unit_nr)
53 :
54 : LOGICAL, INTENT(IN) :: bse_tda, bse_abba
55 : INTEGER, INTENT(IN) :: unit_nr
56 :
57 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_BSE_start_flag'
58 :
59 : INTEGER :: handle
60 :
61 42 : CALL timeset(routineN, handle)
62 :
63 42 : IF (unit_nr > 0) THEN
64 21 : WRITE (unit_nr, *) ' '
65 21 : WRITE (unit_nr, '(T2,A79)') '*******************************************************************************'
66 21 : WRITE (unit_nr, '(T2,A79)') '** **'
67 21 : WRITE (unit_nr, '(T2,A79)') '** Bethe Salpeter equation (BSE) for excitation energies **'
68 21 : IF (bse_tda .AND. bse_abba) THEN
69 0 : WRITE (unit_nr, '(T2,A79)') '** solved with and without Tamm-Dancoff approximation (TDA) **'
70 21 : ELSE IF (bse_tda) THEN
71 8 : WRITE (unit_nr, '(T2,A79)') '** solved with Tamm-Dancoff approximation (TDA) **'
72 : ELSE
73 13 : WRITE (unit_nr, '(T2,A79)') '** solved without Tamm-Dancoff approximation (TDA) **'
74 : END IF
75 :
76 21 : WRITE (unit_nr, '(T2,A79)') '** **'
77 21 : WRITE (unit_nr, '(T2,A79)') '*******************************************************************************'
78 21 : WRITE (unit_nr, *) ' '
79 : END IF
80 :
81 42 : CALL timestop(handle)
82 :
83 42 : END SUBROUTINE
84 :
85 : ! **************************************************************************************************
86 : !> \brief ...
87 : !> \param homo ...
88 : !> \param virtual ...
89 : !> \param homo_irred ...
90 : !> \param flag_TDA ...
91 : !> \param multiplet ...
92 : !> \param alpha ...
93 : !> \param mp2_env ...
94 : !> \param unit_nr ...
95 : ! **************************************************************************************************
96 42 : SUBROUTINE print_output_header(homo, virtual, homo_irred, flag_TDA, &
97 : multiplet, alpha, mp2_env, unit_nr)
98 :
99 : INTEGER, INTENT(IN) :: homo, virtual, homo_irred
100 : LOGICAL, INTENT(IN) :: flag_TDA
101 : CHARACTER(LEN=10), INTENT(IN) :: multiplet
102 : REAL(KIND=dp), INTENT(IN) :: alpha
103 : TYPE(mp2_type), INTENT(INOUT) :: mp2_env
104 : INTEGER, INTENT(IN) :: unit_nr
105 :
106 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_output_header'
107 :
108 : INTEGER :: handle
109 :
110 42 : CALL timeset(routineN, handle)
111 :
112 42 : IF (unit_nr > 0) THEN
113 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
114 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
115 21 : IF (flag_TDA) THEN
116 8 : WRITE (unit_nr, '(T2,A4,T7,A74)') 'BSE|', '**************************************************************************'
117 8 : WRITE (unit_nr, '(T2,A4,T7,A74)') 'BSE|', '* Bethe Salpeter equation (BSE) with Tamm Dancoff approximation (TDA) *'
118 8 : WRITE (unit_nr, '(T2,A4,T7,A74)') 'BSE|', '**************************************************************************'
119 8 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
120 8 : WRITE (unit_nr, '(T2,A4,T7,A48,A23)') 'BSE|', 'The excitations are calculated by diagonalizing ', &
121 16 : 'the BSE within the TDA:'
122 8 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
123 8 : WRITE (unit_nr, '(T2,A4,T29,A16)') 'BSE|', 'A X^n = Ω^n X^n'
124 8 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
125 8 : WRITE (unit_nr, '(T2,A4,T7,A23)') 'BSE|', 'i.e. in index notation:'
126 8 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
127 8 : WRITE (unit_nr, '(T2,A4,T7,A41)') 'BSE|', 'sum_jb ( A_ia,jb X_jb^n ) = Ω^n X_ia^n'
128 8 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
129 8 : WRITE (unit_nr, '(T2,A4,T7,A30)') 'BSE|', 'prelim Ref.: Eq. (36) with B=0'
130 8 : WRITE (unit_nr, '(T2,A4,T7,A71)') 'BSE|', 'in PRB 92,045209 (2015); http://dx.doi.org/10.1103/PhysRevB.92.045209 .'
131 : ELSE
132 13 : WRITE (unit_nr, '(T2,A4,T7,A74)') 'BSE|', '**************************************************************************'
133 13 : WRITE (unit_nr, '(T2,A4,T7,A74)') 'BSE|', '* Full ("ABBA") Bethe Salpeter equation (BSE) (i.e. without TDA) *'
134 13 : WRITE (unit_nr, '(T2,A4,T7,A74)') 'BSE|', '**************************************************************************'
135 13 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
136 13 : WRITE (unit_nr, '(T2,A4,T7,A48,A24)') 'BSE|', 'The excitations are calculated by diagonalizing ', &
137 26 : 'the BSE without the TDA:'
138 13 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
139 13 : WRITE (unit_nr, '(T2,A4,T22,A30)') 'BSE|', '|A B| |X^n| |1 0| |X^n|'
140 13 : WRITE (unit_nr, '(T2,A4,T22,A31)') 'BSE|', '|B A| |Y^n| = Ω^n |0 -1| |Y^n|'
141 13 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
142 13 : WRITE (unit_nr, '(T2,A4,T7,A23)') 'BSE|', 'i.e. in index notation:'
143 13 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
144 13 : WRITE (unit_nr, '(T2,A4,T7,A62)') 'BSE|', ' sum_jb ( A_ia,jb X_jb^n + B_ia,jb Y_jb^n ) = Ω^n X_ia^n'
145 13 : WRITE (unit_nr, '(T2,A4,T7,A62)') 'BSE|', '- sum_jb ( B_ia,jb X_jb^n + A_ia,jb Y_jb^n ) = Ω^n Y_ia^n'
146 : END IF
147 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
148 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
149 21 : WRITE (unit_nr, '(T2,A4,T7,A4,T18,A42,T70,A1,I4,A1,I4,A1)') 'BSE|', 'i,j:', &
150 42 : 'occupied molecular orbitals, i.e. state in', '[', homo_irred - homo + 1, ',', homo_irred, ']'
151 21 : WRITE (unit_nr, '(T2,A4,T7,A4,T18,A44,T70,A1,I4,A1,I4,A1)') 'BSE|', 'a,b:', &
152 42 : 'unoccupied molecular orbitals, i.e. state in', '[', homo_irred + 1, ',', homo_irred + virtual, ']'
153 21 : WRITE (unit_nr, '(T2,A4,T7,A2,T18,A16)') 'BSE|', 'n:', 'Excitation index'
154 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
155 21 : IF (mp2_env%bse%screening_method == bse_screening_w0) THEN
156 18 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', 'A_ia,jb = (ε_a-ε_i) δ_ij δ_ab + α * v_ia,jb - W_ij,ab'
157 3 : ELSE IF (mp2_env%bse%screening_method == bse_screening_rpa) THEN
158 1 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', 'A_ia,jb = (ε_a-ε_i) δ_ij δ_ab + α * v_ia,jb'
159 : END IF
160 21 : IF (.NOT. flag_TDA) THEN
161 13 : IF (mp2_env%bse%screening_method == bse_screening_w0) THEN
162 10 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', 'B_ia,jb = α * v_ia,jb - W_ib,aj'
163 3 : ELSE IF (mp2_env%bse%screening_method == bse_screening_rpa) THEN
164 1 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', 'B_ia,jb = α * v_ia,jb'
165 : END IF
166 13 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
167 13 : WRITE (unit_nr, '(T2,A4,T7,A35)') 'BSE|', 'prelim Ref.: Eqs. (24-27),(30),(35)'
168 13 : WRITE (unit_nr, '(T2,A4,T7,A71)') 'BSE|', 'in PRB 92,045209 (2015); http://dx.doi.org/10.1103/PhysRevB.92.045209 .'
169 : END IF
170 21 : IF (.NOT. flag_TDA) THEN
171 13 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
172 13 : WRITE (unit_nr, '(T2,A4,T7,A74)') 'BSE|', 'The BSE is solved for Ω^n and X_ia^n as a hermitian problem, e.g. Eq.(42)'
173 13 : WRITE (unit_nr, '(T2,A4,T7,A71)') 'BSE|', 'in PRB 92,045209 (2015); http://dx.doi.org/10.1103/PhysRevB.92.045209 .'
174 : END IF
175 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
176 21 : WRITE (unit_nr, '(T2,A4,T7,A7,T31,A23)') 'BSE|', 'ε_...:', 'GW quasiparticle energy'
177 21 : WRITE (unit_nr, '(T2,A4,T7,A7,T31,A15)') 'BSE|', 'δ_...:', 'Kronecker delta'
178 21 : WRITE (unit_nr, '(T2,A4,T7,A3,T31,A21)') 'BSE|', 'α:', 'spin-dependent factor (Singlet/Triplet)'
179 21 : WRITE (unit_nr, '(T2,A4,T7,A6,T30,A34)') 'BSE|', 'v_...:', 'Electron-hole exchange interaction'
180 21 : IF (mp2_env%bse%screening_method == bse_screening_w0) THEN
181 18 : WRITE (unit_nr, '(T2,A4,T7,A,T31,A)') 'BSE|', 'W_... = 1/ϵ v_...:', &
182 36 : 'Direct interaction screened by '
183 18 : WRITE (unit_nr, '(T2,A4,T30,A)') 'BSE|', &
184 36 : 'dielectric function ϵ(ω=0)'
185 3 : ELSE IF (mp2_env%bse%screening_method == bse_screening_tdhf) THEN
186 1 : WRITE (unit_nr, '(T2,A4,T7,A,T30,A)') 'BSE|', 'W_... = v_...:', 'Direct interaction without screening'
187 2 : ELSE IF (mp2_env%bse%screening_method == bse_screening_alpha) THEN
188 1 : WRITE (unit_nr, '(T2,A4,T7,A,T31,A,F5.2)') 'BSE|', 'W_... = γ v_...:', &
189 2 : 'Direct interaction with artificial screening γ=', mp2_env%bse%screening_factor
190 : END IF
191 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
192 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
193 21 : WRITE (unit_nr, '(T2,A4,T7,A47,A7,A9,F3.1)') 'BSE|', &
194 42 : 'The spin-dependent factor is for the requested ', multiplet, " is α = ", alpha
195 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
196 : END IF
197 :
198 42 : CALL timestop(handle)
199 :
200 42 : END SUBROUTINE
201 :
202 : ! **************************************************************************************************
203 : !> \brief ...
204 : !> \param Exc_ens ...
205 : !> \param homo ...
206 : !> \param virtual ...
207 : !> \param flag_TDA ...
208 : !> \param multiplet ...
209 : !> \param info_approximation ...
210 : !> \param mp2_env ...
211 : !> \param unit_nr ...
212 : ! **************************************************************************************************
213 42 : SUBROUTINE print_excitation_energies(Exc_ens, homo, virtual, flag_TDA, multiplet, &
214 : info_approximation, mp2_env, unit_nr)
215 :
216 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: Exc_ens
217 : INTEGER, INTENT(IN) :: homo, virtual
218 : LOGICAL, INTENT(IN) :: flag_TDA
219 : CHARACTER(LEN=10), INTENT(IN) :: multiplet, info_approximation
220 : TYPE(mp2_type), INTENT(INOUT) :: mp2_env
221 : INTEGER, INTENT(IN) :: unit_nr
222 :
223 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_excitation_energies'
224 :
225 : INTEGER :: handle, i_exc
226 :
227 42 : CALL timeset(routineN, handle)
228 :
229 42 : IF (unit_nr > 0) THEN
230 21 : IF (flag_TDA) THEN
231 8 : WRITE (unit_nr, '(T2,A4,T7,A56)') 'BSE|', 'Excitation energies from solving the BSE within the TDA:'
232 : ELSE
233 13 : WRITE (unit_nr, '(T2,A4,T7,A57)') 'BSE|', 'Excitation energies from solving the BSE without the TDA:'
234 : END IF
235 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
236 21 : WRITE (unit_nr, '(T2,A4,T11,A12,T26,A11,T44,A8,T55,A27)') 'BSE|', &
237 42 : 'Excitation n', "Spin Config", 'TDA/ABBA', 'Excitation energy Ω^n (eV)'
238 : END IF
239 : !prints actual energies values
240 42 : IF (unit_nr > 0) THEN
241 546 : DO i_exc = 1, MIN(homo*virtual, mp2_env%bse%num_print_exc)
242 : WRITE (unit_nr, '(T2,A4,T7,I16,T30,A7,T46,A6,T59,F22.4)') &
243 546 : 'BSE|', i_exc, multiplet, info_approximation, Exc_ens(i_exc)*evolt
244 : END DO
245 : END IF
246 :
247 42 : CALL timestop(handle)
248 :
249 42 : END SUBROUTINE print_excitation_energies
250 :
251 : ! **************************************************************************************************
252 : !> \brief ...
253 : !> \param fm_eigvec_X ...
254 : !> \param homo ...
255 : !> \param virtual ...
256 : !> \param homo_irred ...
257 : !> \param info_approximation ...
258 : !> \param mp2_env ...
259 : !> \param unit_nr ...
260 : !> \param fm_eigvec_Y ...
261 : ! **************************************************************************************************
262 42 : SUBROUTINE print_transition_amplitudes(fm_eigvec_X, homo, virtual, homo_irred, &
263 : info_approximation, mp2_env, unit_nr, fm_eigvec_Y)
264 :
265 : TYPE(cp_fm_type), INTENT(IN) :: fm_eigvec_X
266 : INTEGER, INTENT(IN) :: homo, virtual, homo_irred
267 : CHARACTER(LEN=10), INTENT(IN) :: info_approximation
268 : TYPE(mp2_type), INTENT(INOUT) :: mp2_env
269 : INTEGER, INTENT(IN) :: unit_nr
270 : TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_eigvec_Y
271 :
272 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_transition_amplitudes'
273 :
274 : INTEGER :: handle, i_exc
275 :
276 42 : CALL timeset(routineN, handle)
277 :
278 42 : IF (unit_nr > 0) THEN
279 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
280 : WRITE (unit_nr, '(T2,A4,T7,A61)') &
281 21 : 'BSE|', "Single-particle transitions are built up by (de-)excitations,"
282 : WRITE (unit_nr, '(T2,A4,T7,A18)') &
283 21 : 'BSE|', "which we denote by"
284 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
285 : WRITE (unit_nr, '(T2,A4,T20,A2,T30,A40)') &
286 21 : 'BSE|', "=>", "for excitations, i.e. entries of X_ia^n,"
287 : WRITE (unit_nr, '(T2,A4,T20,A2,T30,A42)') &
288 21 : 'BSE|', "<=", "for deexcitations, i.e. entries of Y_ia^n."
289 : WRITE (unit_nr, '(T2,A4)') &
290 21 : 'BSE|'
291 : WRITE (unit_nr, '(T2,A4,T7,A73)') &
292 21 : 'BSE|', "The following single-particle transitions have significant contributions,"
293 : WRITE (unit_nr, '(T2,A4,T7,A16,F5.3,A15,F5.3,A16)') &
294 21 : 'BSE|', "i.e. |X_ia^n| > ", mp2_env%bse%eps_x, " or |Y_ia^n| > ", &
295 42 : mp2_env%bse%eps_x, ", respectively :"
296 :
297 21 : WRITE (unit_nr, '(T2,A4,T15,A27,I5,A13,I5,A3)') 'BSE|', '-- Quick reminder: HOMO i =', &
298 42 : homo_irred, ' and LUMO a =', homo_irred + 1, " --"
299 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
300 : WRITE (unit_nr, '(T2,A4,T7,A12,T30,A1,T32,A5,T42,A1,T49,A8,T64,A17)') &
301 21 : "BSE|", "Excitation n", "i", "=>/<=", "a", 'TDA/ABBA', "|X_ia^n|/|Y_ia^n|"
302 : END IF
303 1092 : DO i_exc = 1, MIN(homo*virtual, mp2_env%bse%num_print_exc)
304 1050 : IF (unit_nr > 0) THEN
305 525 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
306 : END IF
307 : !Iterate through eigenvector and print values above threshold
308 : CALL print_transition_amplitudes_core(fm_eigvec_X, "=>", info_approximation, &
309 : i_exc, virtual, homo, homo_irred, &
310 1050 : unit_nr, mp2_env)
311 1092 : IF (PRESENT(fm_eigvec_Y)) THEN
312 : CALL print_transition_amplitudes_core(fm_eigvec_Y, "<=", info_approximation, &
313 : i_exc, virtual, homo, homo_irred, &
314 650 : unit_nr, mp2_env)
315 : END IF
316 : END DO
317 :
318 42 : CALL timestop(handle)
319 :
320 42 : END SUBROUTINE print_transition_amplitudes
321 :
322 : ! **************************************************************************************************
323 : !> \brief ...
324 : !> \param Exc_ens ...
325 : !> \param oscill_str ...
326 : !> \param trans_mom_bse ...
327 : !> \param polarizability_residues ...
328 : !> \param homo ...
329 : !> \param virtual ...
330 : !> \param homo_irred ...
331 : !> \param flag_TDA ...
332 : !> \param info_approximation ...
333 : !> \param mp2_env ...
334 : !> \param unit_nr ...
335 : ! **************************************************************************************************
336 42 : SUBROUTINE print_optical_properties(Exc_ens, oscill_str, trans_mom_bse, polarizability_residues, &
337 : homo, virtual, homo_irred, flag_TDA, &
338 : info_approximation, mp2_env, unit_nr)
339 :
340 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: Exc_ens, oscill_str
341 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: trans_mom_bse, polarizability_residues
342 : INTEGER, INTENT(IN) :: homo, virtual, homo_irred
343 : LOGICAL, INTENT(IN) :: flag_TDA
344 : CHARACTER(LEN=10), INTENT(IN) :: info_approximation
345 : TYPE(mp2_type), INTENT(INOUT) :: mp2_env
346 : INTEGER, INTENT(IN) :: unit_nr
347 :
348 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_optical_properties'
349 :
350 : INTEGER :: handle, i_exc
351 :
352 42 : CALL timeset(routineN, handle)
353 :
354 : ! Discriminate between singlet and triplet, since triplet state can't couple to light
355 : ! and therefore calculations of dipoles etc are not necessary
356 42 : IF (mp2_env%bse%bse_spin_config == 0) THEN
357 42 : IF (unit_nr > 0) THEN
358 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
359 : WRITE (unit_nr, '(T2,A4,T7,A60)') &
360 21 : 'BSE|', "Transition moments d_r^n (with r∈(x,y,z), in atomic units)"
361 : WRITE (unit_nr, '(T2,A4,T7,A67)') &
362 21 : 'BSE|', "and oscillator strength f^n of excitation level n are obtained from"
363 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
364 21 : IF (flag_TDA) THEN
365 : WRITE (unit_nr, '(T2,A4,T10,A)') &
366 8 : 'BSE|', "d_r^n = sqrt(2) sum_ia < ψ_i | r | ψ_a > X_ia^n"
367 : ELSE
368 : WRITE (unit_nr, '(T2,A4,T10,A)') &
369 13 : 'BSE|', "d_r^n = sum_ia sqrt(2) < ψ_i | r | ψ_a > ( X_ia^n + Y_ia^n )"
370 : END IF
371 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
372 : WRITE (unit_nr, '(T2,A4,T14,A)') &
373 21 : 'BSE|', "f^n = 2/3 * Ω^n sum_r∈(x,y,z) ( d_r^n )^2"
374 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
375 : WRITE (unit_nr, '(T2,A4,T7,A19)') &
376 21 : 'BSE|', "where we introduced"
377 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
378 : WRITE (unit_nr, '(T2,A4,T7,A5,T15,A28)') &
379 21 : 'BSE|', "ψ_i:", "occupied molecular orbitals,"
380 : WRITE (unit_nr, '(T2,A4,T7,A5,T15,A28)') &
381 21 : 'BSE|', "ψ_a:", "empty molecular orbitals and"
382 : WRITE (unit_nr, '(T2,A4,T9,A2,T14,A18)') &
383 21 : 'BSE|', "r:", "position operator."
384 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
385 : WRITE (unit_nr, '(T2,A4,T7,A28)') &
386 21 : 'BSE|', "prelim Ref.: Eqs. (23), (24)"
387 : WRITE (unit_nr, '(T2,A4,T7,A71)') &
388 21 : 'BSE|', "in J. Chem. Phys. 152, 044105 (2020); https://doi.org/10.1063/1.5123290"
389 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
390 21 : IF (flag_TDA) THEN
391 8 : WRITE (unit_nr, '(T2,A4,T7,A55)') 'BSE|', &
392 16 : 'Optical properties from solving the BSE within the TDA:'
393 : ELSE
394 13 : WRITE (unit_nr, '(T2,A4,T7,A56)') 'BSE|', &
395 26 : 'Optical properties from solving the BSE without the TDA:'
396 : END IF
397 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
398 21 : WRITE (unit_nr, '(T2,A4,T8,A12,T22,A8,T38,A5,T48,A5,T58,A5,T64,A17)') 'BSE|', &
399 42 : 'Excitation n', "TDA/ABBA", "d_x^n", "d_y^n", "d_z^n", 'Osc. strength f^n'
400 546 : DO i_exc = 1, MIN(homo*virtual, mp2_env%bse%num_print_exc)
401 : WRITE (unit_nr, '(T2,A4,T8,I12,T24,A6,T35,F8.3,T45,F8.3,T55,F8.3,T65,F16.3)') &
402 525 : 'BSE|', i_exc, info_approximation, trans_mom_bse(1, 1, i_exc), trans_mom_bse(2, 1, i_exc), &
403 1071 : trans_mom_bse(3, 1, i_exc), oscill_str(i_exc)
404 : END DO
405 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
406 21 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
407 42 : 'Check for Thomas-Reiche-Kuhn sum rule'
408 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
409 21 : WRITE (unit_nr, '(T2,A4,T35,A)') 'BSE|', &
410 42 : 'N_e = Σ_n f^n'
411 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
412 21 : WRITE (unit_nr, '(T2,A4,T7,A24,T65,I16)') 'BSE|', &
413 42 : 'Number of electrons N_e:', homo_irred*2
414 21 : WRITE (unit_nr, '(T2,A4,T7,A,T66,F16.3)') 'BSE|', &
415 1050 : 'Sum over oscillator strengths Σ_n f^n :', SUM(oscill_str)
416 21 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
417 21 : IF (mp2_env%bse%bse_cutoff_occ > 0 .OR. mp2_env%bse%bse_cutoff_empty > 0) THEN
418 : CALL cp_warn(__LOCATION__, &
419 21 : "Accuracy of TRK sum rule might suffer from cutoffs.")
420 : END IF
421 : END IF
422 :
423 : ! Compute and print the absorption spectrum to external file
424 42 : IF (mp2_env%bse%bse_print_spectrum) THEN
425 : CALL compute_absorption_spectrum(oscill_str, polarizability_residues, Exc_ens, &
426 4 : info_approximation, unit_nr, mp2_env)
427 : END IF
428 :
429 : ELSE
430 0 : IF (unit_nr > 0) THEN
431 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
432 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
433 : CALL cp_warn(__LOCATION__, &
434 : "Requested triplet excitation cannot couple to light. "// &
435 : "Skipping calculation of transition moments, "// &
436 0 : "oscillator strengths, and spectrum.")
437 : END IF
438 : END IF
439 :
440 42 : CALL timestop(handle)
441 :
442 42 : END SUBROUTINE print_optical_properties
443 :
444 : ! **************************************************************************************************
445 : !> \brief ...
446 : !> \param fm_eigvec ...
447 : !> \param direction_excitation ...
448 : !> \param info_approximation ...
449 : !> \param i_exc ...
450 : !> \param virtual ...
451 : !> \param homo ...
452 : !> \param homo_irred ...
453 : !> \param unit_nr ...
454 : !> \param mp2_env ...
455 : ! **************************************************************************************************
456 1700 : SUBROUTINE print_transition_amplitudes_core(fm_eigvec, direction_excitation, info_approximation, &
457 : i_exc, virtual, homo, homo_irred, &
458 : unit_nr, mp2_env)
459 :
460 : TYPE(cp_fm_type), INTENT(IN) :: fm_eigvec
461 : CHARACTER(LEN=2), INTENT(IN) :: direction_excitation
462 : CHARACTER(LEN=10), INTENT(IN) :: info_approximation
463 : INTEGER :: i_exc, virtual, homo, homo_irred
464 : INTEGER, INTENT(IN) :: unit_nr
465 : TYPE(mp2_type), INTENT(INOUT) :: mp2_env
466 :
467 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_transition_amplitudes_core'
468 :
469 : INTEGER :: handle, k, num_entries
470 1700 : INTEGER, ALLOCATABLE, DIMENSION(:) :: idx_homo, idx_virt
471 1700 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigvec_entries
472 :
473 1700 : CALL timeset(routineN, handle)
474 :
475 : CALL filter_eigvec_contrib(fm_eigvec, idx_homo, idx_virt, eigvec_entries, &
476 1700 : i_exc, virtual, num_entries, mp2_env)
477 : ! direction_excitation can be either => (means excitation; from fm_eigvec_X)
478 : ! or <= (means deexcitation; from fm_eigvec_Y)
479 1700 : IF (unit_nr > 0) THEN
480 2127 : DO k = 1, num_entries
481 : WRITE (unit_nr, '(T2,A4,T14,I5,T26,I5,T35,A2,T38,I5,T51,A6,T65,F16.4)') &
482 1277 : "BSE|", i_exc, homo_irred - homo + idx_homo(k), direction_excitation, &
483 3404 : homo_irred + idx_virt(k), info_approximation, ABS(eigvec_entries(k))
484 : END DO
485 : END IF
486 1700 : DEALLOCATE (idx_homo)
487 1700 : DEALLOCATE (idx_virt)
488 1700 : DEALLOCATE (eigvec_entries)
489 1700 : CALL timestop(handle)
490 :
491 1700 : END SUBROUTINE
492 :
493 : ! **************************************************************************************************
494 : !> \brief ...
495 : !> \param exc_descr ...
496 : !> \param ref_point_multipole ...
497 : !> \param unit_nr ...
498 : !> \param mp2_env ...
499 : !> \param qs_env ...
500 : ! **************************************************************************************************
501 4 : SUBROUTINE print_exciton_descriptors(exc_descr, ref_point_multipole, unit_nr, mp2_env, qs_env)
502 :
503 : TYPE(exciton_descr_type), ALLOCATABLE, &
504 : DIMENSION(:) :: exc_descr
505 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
506 : INTENT(IN) :: ref_point_multipole
507 : INTEGER, INTENT(IN) :: unit_nr
508 : TYPE(mp2_type), INTENT(INOUT) :: mp2_env
509 : TYPE(qs_environment_type), POINTER :: qs_env
510 :
511 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_exciton_descriptors'
512 :
513 : CHARACTER(LEN=1), DIMENSION(3) :: array_direction_str
514 : INTEGER :: handle, i_dir, i_exc
515 : REAL(KIND=dp) :: d_eh_dir, d_exc_dir, sigma_e_dir, &
516 : sigma_h_dir
517 4 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
518 :
519 4 : CALL timeset(routineN, handle)
520 4 : CALL get_qs_env(qs_env, particle_set=particle_set)
521 4 : IF (unit_nr > 0) THEN
522 2 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
523 4 : 'Exciton descriptors for excitation level n are given by'
524 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
525 2 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
526 4 : 'd_eh = | <r_h - r_e>_exc |'
527 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
528 2 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
529 4 : 'σ_e = sqrt( <r_e^2>_exc - <r_e>_exc^2 )'
530 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
531 2 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
532 4 : 'σ_h = sqrt( <r_h^2>_exc - <r_h>_exc^2 )'
533 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
534 2 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
535 4 : 'COV_eh = <r_e r_h>_exc - <r_e>_exc <r_h>_exc'
536 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
537 2 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
538 4 : 'd_exc = sqrt( | < |r_h - r_e|^2 >_exc )'
539 2 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
540 4 : ' = sqrt( d_eh^2 + σ_e^2 + σ_h^2 - 2 * COV_eh )'
541 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
542 2 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
543 4 : 'R_eh = COV_eh / (σ_e * σ_h)'
544 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
545 2 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
546 4 : 'where the expectation values <.>_exc are taken with respect to the '
547 2 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
548 4 : 'exciton wavefunction of excitation n:'
549 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
550 :
551 2 : IF (exc_descr(1)%flag_TDA) THEN
552 1 : WRITE (unit_nr, '(T2,A4,T20,A)') 'BSE|', &
553 2 : '𝚿_n(r_e,r_h) = Σ_{i,a} X_ia^n ψ_i(r_h) ψ_a(r_e) ,'
554 : ELSE
555 1 : WRITE (unit_nr, '(T2,A4,T20,A)') 'BSE|', &
556 2 : '𝚿_n(r_e,r_h) = Σ_{i,a} X_ia^n ψ_i(r_h) ψ_a(r_e)'
557 1 : WRITE (unit_nr, '(T2,A4,T40,A)') 'BSE|', &
558 2 : '+ Y_ia^n ψ_a(r_h) ψ_i(r_e) ,'
559 : END IF
560 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
561 2 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
562 4 : 'i.e.'
563 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
564 2 : WRITE (unit_nr, '(T2,A4,T20,A)') 'BSE|', &
565 4 : '< O >_exc = < 𝚿_n | O | 𝚿_n > / < 𝚿_n | 𝚿_n > ,'
566 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
567 2 : IF (exc_descr(1)%flag_TDA) THEN
568 1 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
569 2 : 'where c_n = < 𝚿_n | 𝚿_n > = 1 within TDA.'
570 : ELSE
571 1 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
572 2 : 'where c_n = < 𝚿_n | 𝚿_n > deviates from 1 without TDA.'
573 : END IF
574 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
575 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
576 2 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
577 4 : 'Here, we introduced'
578 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
579 : WRITE (unit_nr, '(T2,A4,T7,A5,T15,A)') &
580 2 : 'BSE|', "ψ_i:", "occupied molecular orbitals,"
581 : WRITE (unit_nr, '(T2,A4,T7,A5,T15,A)') &
582 2 : 'BSE|', "ψ_a:", "empty molecular orbitals and"
583 : WRITE (unit_nr, '(T2,A4,T9,A2,T14,A)') &
584 2 : 'BSE|', "r:", "position operator."
585 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
586 2 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
587 4 : 'prelim Ref.: Eqs. (15)-(22)'
588 2 : WRITE (unit_nr, '(T2,A4,T7,A,A)') 'BSE|', &
589 2 : 'JCTC 2018, 14, 710-725; ', &
590 4 : 'http://doi.org/10.1021/acs.jctc.7b01145'
591 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
592 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
593 2 : IF (exc_descr(1)%flag_TDA) THEN
594 1 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
595 2 : 'Exciton descriptors from solving the BSE within the TDA:'
596 : ELSE
597 1 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
598 2 : 'Exciton descriptors from solving the BSE without the TDA:'
599 : END IF
600 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
601 2 : WRITE (unit_nr, '(T2,A4,T10,A1,6X,A3,1X,4X,A10,5X,A10,5X,A10,3X,A11,8X,A4)') 'BSE|', &
602 4 : 'n', 'c_n', 'd_eh [Å]', 'σ_e [Å]', 'σ_h [Å]', 'd_exc [Å]', 'R_eh'
603 52 : DO i_exc = 1, mp2_env%bse%num_print_exc_descr
604 : WRITE (unit_nr, '(T2,A4,T7,I4,4X,F5.3,1X,5(2X,F10.4))') &
605 50 : 'BSE|', i_exc, exc_descr(i_exc)%norm_XpY, &
606 50 : exc_descr(i_exc)%diff_r_abs*angstrom, &
607 50 : exc_descr(i_exc)%sigma_e*angstrom, exc_descr(i_exc)%sigma_h*angstrom, &
608 102 : exc_descr(i_exc)%diff_r_sqr*angstrom, exc_descr(i_exc)%corr_e_h*angstrom
609 : END DO
610 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
611 : ! For debug runs, print first d_exc separately to allow the regtests to read in
612 2 : IF (mp2_env%bse%bse_debug_print) THEN
613 2 : IF (exc_descr(1)%flag_TDA) THEN
614 1 : WRITE (unit_nr, '(T2,A10,T13,A,T65,F16.4)') 'BSE|DEBUG|', &
615 2 : 'Exciton descriptor d_exc with TDA for n=1 is', exc_descr(1)%diff_r_sqr*angstrom
616 : ELSE
617 1 : WRITE (unit_nr, '(T2,A10,T13,A,T65,F16.4)') 'BSE|DEBUG|', &
618 2 : 'Exciton descriptor d_exc without TDA for n=1 is', exc_descr(1)%diff_r_sqr*angstrom
619 : END IF
620 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
621 : END IF
622 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
623 : ! Print exciton descriptor resolved per direction
624 2 : IF (mp2_env%bse%print_directional_exc_descr) THEN
625 0 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
626 0 : 'We can restrict the exciton descriptors to a specific direction,'
627 0 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
628 0 : 'e.g. the x-components are:'
629 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
630 0 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
631 0 : 'd_eh^x = | <x_h - x_e>_exc |'
632 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
633 0 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
634 0 : 'σ_e^x = sqrt( <x_e^2>_exc - <x_e>_exc^2 )'
635 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
636 0 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
637 0 : 'σ_h^x = sqrt( <x_h^2>_exc - <x_h>_exc^2 )'
638 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
639 0 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
640 0 : 'COV_eh^x = <x_e x_h>_exc - <x_e>_exc <x_h>_exc'
641 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
642 0 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
643 0 : 'd_exc^x = sqrt( | < |x_h - x_e|^2 >_exc )'
644 0 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
645 0 : ' = sqrt( (d_eh^x)^2 + (σ_e^x)^2'
646 0 : WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
647 0 : ' + (σ_h^x)^2 - 2 * (COV_eh^x) )'
648 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
649 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
650 0 : IF (exc_descr(1)%flag_TDA) THEN
651 0 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
652 0 : 'Exciton descriptors per direction from solving the BSE within the TDA:'
653 : ELSE
654 0 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
655 0 : 'Exciton descriptors per direction from solving the BSE without the TDA:'
656 : END IF
657 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
658 0 : WRITE (unit_nr, '(T2,A4,T12,A1,2X,A9,5X,A12,5X,A12,5X,A12,3X,A13)') 'BSE|', &
659 0 : 'n', 'r = x/y/z', 'd_eh^r [Å]', 'σ_e^r [Å]', 'σ_h^r [Å]', 'd_exc^r [Å]'
660 0 : DO i_exc = 1, mp2_env%bse%num_print_exc_descr
661 0 : DO i_dir = 1, 3
662 0 : array_direction_str = (/"x", "y", "z"/)
663 0 : d_eh_dir = ABS(exc_descr(i_exc)%r_h(i_dir) - exc_descr(i_exc)%r_e(i_dir))
664 0 : sigma_e_dir = SQRT(exc_descr(i_exc)%r_e_sq(i_dir) - exc_descr(i_exc)%r_e(i_dir)**2)
665 0 : sigma_h_dir = SQRT(exc_descr(i_exc)%r_h_sq(i_dir) - exc_descr(i_exc)%r_h(i_dir)**2)
666 : d_exc_dir = SQRT(d_eh_dir**2 + sigma_e_dir**2 + sigma_h_dir**2 &
667 0 : - 2*exc_descr(i_exc)%cov_e_h(i_dir))
668 : WRITE (unit_nr, '(T2,A4,T9,I4,10X,A1,1X,4(4X,F10.4))') &
669 0 : 'BSE|', i_exc, array_direction_str(i_dir), &
670 0 : d_eh_dir*angstrom, &
671 0 : sigma_e_dir*angstrom, sigma_h_dir*angstrom, &
672 0 : d_exc_dir*angstrom
673 : END DO
674 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
675 : END DO
676 0 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
677 : END IF
678 : ! Print the reference atomic geometry for the exciton descriptors
679 2 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
680 4 : 'With the center of charge as reference point r_0,'
681 2 : WRITE (unit_nr, '(T2,A4,T15,A7,F10.4,A2,F10.4,A2,F10.4,A1)') 'BSE|', &
682 2 : 'r_0 = (', ref_point_multipole(1)*angstrom, ', ', ref_point_multipole(2)*angstrom, ', ', &
683 4 : ref_point_multipole(3)*angstrom, ')'
684 2 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
685 4 : 'we further obtain r_e and r_h from solving the BSE within the TDA'
686 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
687 2 : WRITE (unit_nr, '(T2,A4,T8,A12,1X,13X,A9,13X,A9,13X,A9)') 'BSE|', &
688 4 : 'Excitation n', 'x_e [Å]', 'y_e [Å]', 'z_e [Å]'
689 52 : DO i_exc = 1, mp2_env%bse%num_print_exc_descr
690 : WRITE (unit_nr, '(T2,A4,T8,I12,1X,3(5X,F15.4))') &
691 50 : 'BSE|', i_exc, &
692 252 : exc_descr(i_exc)%r_e_shift(:)*angstrom
693 : END DO
694 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
695 2 : WRITE (unit_nr, '(T2,A4,T8,A12,1X,13X,A9,13X,A9,13X,A9)') 'BSE|', &
696 4 : 'Excitation n', 'x_h [Å]', 'y_h [Å]', 'z_h [Å]'
697 52 : DO i_exc = 1, mp2_env%bse%num_print_exc_descr
698 : WRITE (unit_nr, '(T2,A4,T8,I12,1X,3(5X,F15.4))') &
699 50 : 'BSE|', i_exc, &
700 252 : exc_descr(i_exc)%r_h_shift(:)*angstrom
701 : END DO
702 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
703 2 : WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
704 4 : 'The reference atomic geometry for these values is given by'
705 : END IF
706 4 : CALL write_qs_particle_coordinates_bse(particle_set, unit_nr)
707 4 : IF (unit_nr > 0) THEN
708 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
709 : END IF
710 4 : CALL timestop(handle)
711 :
712 4 : END SUBROUTINE print_exciton_descriptors
713 :
714 : ! **************************************************************************************************
715 : !> \brief Debug function to write elements of a full matrix to file, if they are larger than a given threshold
716 : !> \param fm ...
717 : !> \param thresh ...
718 : !> \param header ...
719 : !> \param unit_nr ...
720 : !> \param abs_vals ...
721 : ! **************************************************************************************************
722 0 : SUBROUTINE fm_write_thresh(fm, thresh, header, unit_nr, abs_vals)
723 :
724 : TYPE(cp_fm_type), INTENT(IN) :: fm
725 : REAL(KIND=dp), INTENT(IN) :: thresh
726 : CHARACTER(LEN=*), INTENT(IN) :: header
727 : INTEGER, INTENT(IN) :: unit_nr
728 : LOGICAL, OPTIONAL :: abs_vals
729 :
730 : CHARACTER(LEN=*), PARAMETER :: my_footer = " | ENDING WRITING OF MATRIX", &
731 : routineN = 'fm_write_thresh'
732 :
733 : INTEGER :: handle, i, j, ncol_local, nrow_local
734 0 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
735 : LOGICAL :: my_abs_vals
736 :
737 0 : CALL timeset(routineN, handle)
738 :
739 0 : IF (PRESENT(abs_vals)) THEN
740 0 : my_abs_vals = abs_vals
741 : ELSE
742 : my_abs_vals = .FALSE.
743 : END IF
744 :
745 : CALL cp_fm_get_info(matrix=fm, &
746 : nrow_local=nrow_local, &
747 : ncol_local=ncol_local, &
748 : row_indices=row_indices, &
749 0 : col_indices=col_indices)
750 :
751 0 : IF (unit_nr > 0) THEN
752 0 : WRITE (unit_nr, *) header
753 : END IF
754 0 : IF (my_abs_vals) THEN
755 0 : DO i = 1, nrow_local
756 0 : DO j = 1, ncol_local
757 0 : IF (ABS(fm%local_data(i, j)) > thresh) THEN
758 0 : WRITE (unit_nr, "(A7,T10,I5,T20,I5,T30,F13.5)") header, row_indices(i), col_indices(j), &
759 0 : ABS(fm%local_data(i, j))
760 : END IF
761 : END DO
762 : END DO
763 : ELSE
764 0 : DO i = 1, nrow_local
765 0 : DO j = 1, ncol_local
766 0 : IF (ABS(fm%local_data(i, j)) > thresh) THEN
767 0 : WRITE (unit_nr, "(A7,T10,I5,T20,I5,T30,F13.5)") header, row_indices(i), col_indices(j), &
768 0 : fm%local_data(i, j)
769 : END IF
770 : END DO
771 : END DO
772 : END IF
773 0 : CALL fm%matrix_struct%para_env%sync()
774 0 : IF (unit_nr > 0) THEN
775 0 : WRITE (unit_nr, *) my_footer
776 : END IF
777 :
778 0 : CALL timestop(handle)
779 :
780 0 : END SUBROUTINE
781 :
782 : ! **************************************************************************************************
783 : !> \brief Write the atomic coordinates to the output unit.
784 : !> \param particle_set ...
785 : !> \note Adapted from particle_methods.F [MG]
786 : !> \param unit_nr ...
787 : ! **************************************************************************************************
788 4 : SUBROUTINE write_qs_particle_coordinates_bse(particle_set, unit_nr)
789 :
790 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
791 : INTEGER, INTENT(IN) :: unit_nr
792 :
793 : CHARACTER(len=*), PARAMETER :: routineN = 'write_qs_particle_coordinates_bse'
794 :
795 : CHARACTER(LEN=2) :: element_symbol
796 : INTEGER :: handle, iatom, natom
797 :
798 4 : CALL timeset(routineN, handle)
799 :
800 4 : IF (unit_nr > 0) THEN
801 2 : WRITE (unit_nr, '(T2,A4)') 'BSE|'
802 2 : WRITE (unit_nr, '(T2,A4,T13,A7,16X,A7,15X,A7,15X,A7)') 'BSE|', &
803 4 : 'Element', 'x [Å]', 'y [Å]', 'z [Å]'
804 2 : natom = SIZE(particle_set)
805 8 : DO iatom = 1, natom
806 : CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
807 6 : element_symbol=element_symbol)
808 : WRITE (unit_nr, '(T2,A4,T8,A12,1X,3(5X,F15.4))') &
809 26 : 'BSE|', element_symbol, particle_set(iatom)%r(1:3)*angstrom
810 : END DO
811 : END IF
812 :
813 4 : CALL timestop(handle)
814 :
815 4 : END SUBROUTINE write_qs_particle_coordinates_bse
816 :
817 : END MODULE bse_print
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