(git:936074a)
Loading...
Searching...
No Matches
bse_properties.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for computing excitonic properties, e.g. exciton diameter, from the BSE
10!> \par History
11!> 10.2024 created [Maximilian Graml]
12! **************************************************************************************************
13MODULE bse_properties
14 USE bse_util, ONLY: fm_general_add_bse,&
15 print_bse_nto_cubes,&
16 reshuffle_eigvec,&
17 trace_exciton_descr
18 USE cp_files, ONLY: close_file,&
19 open_file
20 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,&
21 cp_fm_trace
22 USE cp_fm_diag, ONLY: cp_fm_svd
23 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
24 cp_fm_struct_release,&
25 cp_fm_struct_type
26 USE cp_fm_types, ONLY: cp_fm_create,&
27 cp_fm_get_submatrix,&
28 cp_fm_release,&
29 cp_fm_set_all,&
30 cp_fm_to_fm,&
31 cp_fm_to_fm_submat,&
32 cp_fm_to_fm_submat_general,&
33 cp_fm_type
34 USE cp_log_handling, ONLY: cp_get_default_logger,&
35 cp_logger_get_default_unit_nr,&
36 cp_logger_type
37 USE input_section_types, ONLY: section_vals_get_subs_vals,&
38 section_vals_type,&
39 section_vals_val_get
40 USE kinds, ONLY: dp
41 USE mathconstants, ONLY: pi
42 USE mp2_types, ONLY: mp2_type
43 USE parallel_gemm_api, ONLY: parallel_gemm
44 USE physcon, ONLY: c_light_au,&
45 evolt
46 USE qs_environment_types, ONLY: get_qs_env,&
47 qs_environment_type
48 USE qs_mo_types, ONLY: allocate_mo_set,&
49 deallocate_mo_set,&
50 init_mo_set,&
51 mo_set_type
52#include "./base/base_uses.f90"
53
54 IMPLICIT NONE
55
56 PRIVATE
57
58 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'bse_properties'
59
60 PUBLIC :: exciton_descr_type
61
62 PUBLIC :: get_exciton_descriptors, get_oscillator_strengths, compute_and_print_absorption_spectrum, &
63 calculate_ntos
64
65! TYPE definitions for exciton wavefunction descriptors
66
67 TYPE exciton_descr_type
68 REAL(kind=dp), DIMENSION(3) :: r_e = 0.0_dp, &
69 r_h = 0.0_dp, &
70 r_e_sq = 0.0_dp, &
71 r_h_sq = 0.0_dp, &
72 r_e_shift = 0.0_dp, &
73 r_h_shift = 0.0_dp, &
74 d_eh_dir = 0.0_dp, &
75 sigma_e_dir = 0.0_dp, &
76 sigma_h_dir = 0.0_dp, &
77 d_exc_dir = 0.0_dp
78 REAL(kind=dp), DIMENSION(3, 3) :: r_e_h = 0.0_dp, &
79 cov_e_h = 0.0_dp, &
80 corr_e_h_matrix = 0.0_dp
81 REAL(kind=dp) :: sigma_e = 0.0_dp, &
82 sigma_h = 0.0_dp, &
83 cov_e_h_sum = 0.0_dp, &
84 corr_e_h = 0.0_dp, &
85 diff_r_abs = 0.0_dp, &
86 diff_r_sqr = 0.0_dp, &
87 norm_xpy = 0.0_dp
88 LOGICAL :: flag_tda = .false.
89 END TYPE exciton_descr_type
90
91CONTAINS
92
93! **************************************************************************************************
94!> \brief Compute and return BSE dipoles d_r^n = sqrt(2) sum_ia < ψ_i | r | ψ_a > ( X_ia^n + Y_ia^n )
95!> and oscillator strengths f^n = 2/3 * Ω^n sum_r∈(x,y,z) ( d_r^n )^2
96!> Prelim Ref.: Eqs. (23), (24)
97!> in J. Chem. Phys. 152, 044105 (2020); https://doi.org/10.1063/1.5123290
98!> \param fm_eigvec_X ...
99!> \param Exc_ens ...
100!> \param fm_dipole_ai_trunc ...
101!> \param trans_mom_bse BSE dipole vectors in real space per excitation level
102!> \param oscill_str Oscillator strength per excitation level
103!> \param polarizability_residues Residues of polarizability ("tensorial oscillator strength")
104!> per excitation level
105!> \param mp2_env ...
106!> \param homo_red ...
107!> \param virtual_red ...
108!> \param unit_nr ...
109!> \param fm_eigvec_Y ...
110! **************************************************************************************************
111 SUBROUTINE get_oscillator_strengths(fm_eigvec_X, Exc_ens, fm_dipole_ai_trunc, &
112 trans_mom_bse, oscill_str, polarizability_residues, &
113 mp2_env, homo_red, virtual_red, unit_nr, &
114 fm_eigvec_Y)
115
116 TYPE(cp_fm_type), INTENT(IN) :: fm_eigvec_x
117 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
118 INTENT(IN) :: exc_ens
119 TYPE(cp_fm_type), DIMENSION(3) :: fm_dipole_ai_trunc
120 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
121 INTENT(OUT) :: trans_mom_bse
122 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
123 INTENT(OUT) :: oscill_str
124 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
125 INTENT(OUT) :: polarizability_residues
126 TYPE(mp2_type), INTENT(IN) :: mp2_env
127 INTEGER, INTENT(IN) :: homo_red, virtual_red, unit_nr
128 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_eigvec_y
129
130 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_oscillator_strengths'
131
132 INTEGER :: handle, idir, jdir, n
133 TYPE(cp_fm_struct_type), POINTER :: fm_struct_dipole_mo_trunc_reordered, &
134 fm_struct_trans_mom_bse
135 TYPE(cp_fm_type) :: fm_eigvec_xysum
136 TYPE(cp_fm_type), DIMENSION(3) :: fm_dipole_mo_trunc_reordered, &
137 fm_dipole_per_dir, fm_trans_mom_bse
138
139 CALL timeset(routinen, handle)
140
141 CALL cp_fm_struct_create(fm_struct_dipole_mo_trunc_reordered, fm_eigvec_x%matrix_struct%para_env, &
142 fm_eigvec_x%matrix_struct%context, 1, homo_red*virtual_red)
143 CALL cp_fm_struct_create(fm_struct_trans_mom_bse, fm_eigvec_x%matrix_struct%para_env, &
144 fm_eigvec_x%matrix_struct%context, 1, homo_red*virtual_red)
145
146 ! Include excitonic amplitudes in dipoles, i.e. obtain "BSE dipoles":
147 ! \vec{D}_n = sqrt(2) * sum_{i,a} \vec{D}_ai (X_{ai}^{(n)} + Y_{ai}^{(n)})
148
149 ! Reorder dipoles in order to execute the sum over i and a by parallel gemm
150 DO idir = 1, 3
151 CALL cp_fm_create(fm_dipole_mo_trunc_reordered(idir), matrix_struct=fm_struct_dipole_mo_trunc_reordered, &
152 name="dipoles_mo_reordered")
153 CALL cp_fm_set_all(fm_dipole_mo_trunc_reordered(idir), 0.0_dp)
154 CALL fm_general_add_bse(fm_dipole_mo_trunc_reordered(idir), fm_dipole_ai_trunc(idir), 1.0_dp, &
155 1, 1, &
156 1, virtual_red, &
157 unit_nr, [2, 4, 3, 1], mp2_env)
158 CALL cp_fm_release(fm_dipole_per_dir(idir))
159 END DO
160
161 DO idir = 1, 3
162 CALL cp_fm_create(fm_trans_mom_bse(idir), matrix_struct=fm_struct_trans_mom_bse, &
163 name="excitonic_dipoles")
164 CALL cp_fm_set_all(fm_trans_mom_bse(idir), 0.0_dp)
165 END DO
166
167 ! If TDA is invoked, Y is not present as it is simply 0
168 CALL cp_fm_create(fm_eigvec_xysum, matrix_struct=fm_eigvec_x%matrix_struct, name="excit_amplitude_sum")
169 CALL cp_fm_set_all(fm_eigvec_xysum, 0.0_dp)
170 CALL cp_fm_to_fm(fm_eigvec_x, fm_eigvec_xysum)
171 IF (PRESENT(fm_eigvec_y)) THEN
172 CALL cp_fm_scale_and_add(1.0_dp, fm_eigvec_xysum, 1.0_dp, fm_eigvec_y)
173 END IF
174 DO idir = 1, 3
175 CALL parallel_gemm('N', 'N', 1, homo_red*virtual_red, homo_red*virtual_red, sqrt(2.0_dp), &
176 fm_dipole_mo_trunc_reordered(idir), fm_eigvec_xysum, 0.0_dp, fm_trans_mom_bse(idir))
177 END DO
178
179 ! Get oscillator strengths themselves
180 ALLOCATE (oscill_str(homo_red*virtual_red))
181 ! trans_mom_bse needs to be a 2D array per direction idir, such that cp_fm_get_submatrix can directly
182 ! write to it
183 ALLOCATE (trans_mom_bse(3, 1, homo_red*virtual_red))
184 ALLOCATE (polarizability_residues(3, 3, homo_red*virtual_red))
185 trans_mom_bse(:, :, :) = 0.0_dp
186
187 ! Sum over all directions
188 DO idir = 1, 3
189 CALL cp_fm_get_submatrix(fm_trans_mom_bse(idir), trans_mom_bse(idir, :, :))
190 END DO
191
192 DO n = 1, homo_red*virtual_red
193 DO idir = 1, 3
194 DO jdir = 1, 3
195 polarizability_residues(idir, jdir, n) = 2.0_dp*exc_ens(n)*trans_mom_bse(idir, 1, n)*trans_mom_bse(jdir, 1, n)
196 END DO
197 END DO
198 oscill_str(n) = 2.0_dp/3.0_dp*exc_ens(n)*sum(abs(trans_mom_bse(:, 1, n))**2)
199 END DO
200
201 CALL cp_fm_struct_release(fm_struct_dipole_mo_trunc_reordered)
202 CALL cp_fm_struct_release(fm_struct_trans_mom_bse)
203 DO idir = 1, 3
204 CALL cp_fm_release(fm_dipole_mo_trunc_reordered(idir))
205 CALL cp_fm_release(fm_trans_mom_bse(idir))
206 CALL cp_fm_release(fm_dipole_ai_trunc(idir))
207 END DO
208 CALL cp_fm_release(fm_eigvec_xysum)
209
210 CALL timestop(handle)
211
212 END SUBROUTINE get_oscillator_strengths
213
214! **************************************************************************************************
215!> \brief Computes and returns absorption spectrum for the frequency range and broadening
216!> provided by the user.
217!> Prelim Ref.: C. Ullrich, Time-Dependent Density-Functional Theory: Concepts and Applications
218!> (Oxford University Press, Oxford, 2012), Eq. 7.51
219!> \param oscill_str ...
220!> \param polarizability_residues ...
221!> \param Exc_ens ...
222!> \param info_approximation ...
223!> \param unit_nr ...
224!> \param mp2_env ...
225! **************************************************************************************************
226 SUBROUTINE compute_and_print_absorption_spectrum(oscill_str, polarizability_residues, Exc_ens, &
227 info_approximation, unit_nr, mp2_env)
228
229 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
230 INTENT(IN) :: oscill_str
231 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
232 INTENT(IN) :: polarizability_residues
233 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
234 INTENT(IN) :: exc_ens
235 CHARACTER(LEN=10) :: info_approximation
236 INTEGER, INTENT(IN) :: unit_nr
237 TYPE(mp2_type), INTENT(INOUT) :: mp2_env
238
239 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_and_print_absorption_spectrum'
240
241 CHARACTER(LEN=10) :: eta_str, width_eta_format_str
242 CHARACTER(LEN=40) :: file_name_crosssection, &
243 file_name_spectrum
244 INTEGER :: handle, i, idir, j, jdir, k, num_steps, &
245 unit_nr_file, width_eta
246 REAL(kind=dp) :: eta, freq_end, freq_start, freq_step, &
247 omega
248 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: abs_cross_section, abs_spectrum
249 REAL(kind=dp), DIMENSION(:), POINTER :: eta_list
250 TYPE(cp_logger_type), POINTER :: logger
251
252 CALL timeset(routinen, handle)
253
254 freq_step = mp2_env%bse%bse_spectrum_freq_step_size
255 freq_start = mp2_env%bse%bse_spectrum_freq_start
256 freq_end = mp2_env%bse%bse_spectrum_freq_end
257 eta_list => mp2_env%bse%bse_eta_spectrum_list
258
259 ! Calculate number of steps to fit given frequency range
260 num_steps = nint((freq_end - freq_start)/freq_step) + 1
261
262 DO k = 1, SIZE(eta_list)
263 eta = eta_list(k)
264
265 ! Some magic to get a nice formatting of the eta value in filenames
266 width_eta = max(1, int(log10(eta)) + 1) + 4
267 WRITE (width_eta_format_str, "(A2,I0,A3)") '(F', width_eta, '.3)'
268 WRITE (eta_str, width_eta_format_str) eta*evolt
269 ! Filename itself
270 file_name_spectrum = 'BSE'//trim(adjustl(info_approximation))//'eta='//trim(eta_str)//'.spectrum'
271 file_name_crosssection = 'BSE'//trim(adjustl(info_approximation))//'eta='//trim(eta_str)//'.crosssection'
272
273 ! First column is frequency in eV, second column is imaginary part of the trace of the polarizability
274 ! The following 9 columns are the entries of the polarizability tensor
275 ALLOCATE (abs_spectrum(num_steps, 11))
276 abs_spectrum(:, :) = 0.0_dp
277 ! Also calculate and print the photoabsorption cross section tensor
278 ! σ_{µ µ'}(ω) = 4πω Im{α_{µ µ'}(ω)} / c
279 ALLOCATE (abs_cross_section(num_steps, 11))
280 abs_cross_section(:, :) = 0.0_dp
281
282 ! Calculate the imaginary part of the mean dipole polarizability α_{avg}(ω)
283 ! which is given by (cf. C. Ullrichs Book on TDDFT, Eq. 7.51)
284 ! We introduce an additional - due to his convention for charge vs particle density, see also:
285 ! Computer Physics Communications, 208:149–161, November 2016
286 ! https://doi.org/10.1016/j.cpc.2016.06.019
287 ! α_{avg}(ω) = - \sum_{n=1}^{N_exc} \frac{f_n}{(ω+iη)² - (Ω^n)²}
288 ! and then the imaginary part is (in the limit η -> 0)
289 ! Im[α_{avg}(ω)] = - \sum_{n=1}^{N_exc} f_n * η / ((ω - Ω^n)² + η²)
290 ! where f_n are the oscillator strengths and E_exc the excitation energies
291 ! For the full polarizability tensor, we have
292 ! α_{µ µ'}(ω) = - \sum_n [2 Ω^n d^n_µ d^n_µ'] / [(ω+iη)^2- (Ω^n)^2]
293 ! = - \sum_n "polarizability_residues" / [(ω+iη)^2- (Ω^n)^2]
294 DO i = 1, num_steps
295 omega = freq_start + (i - 1)*freq_step
296 abs_spectrum(i, 1) = omega
297 DO j = 1, SIZE(oscill_str)
298 abs_spectrum(i, 2) = abs_spectrum(i, 2) - oscill_str(j)* &
299 aimag(1/((omega + cmplx(0.0, eta, kind=dp))**2 - exc_ens(j)**2))
300 DO idir = 1, 3
301 DO jdir = 1, 3
302 ! Factor 2 from formula for tensor is already in the polarizability_residues
303 ! to follow the same convention as the oscillator strengths
304 abs_spectrum(i, 2 + (idir - 1)*3 + jdir) = abs_spectrum(i, 2 + (idir - 1)*3 + jdir) &
305 - polarizability_residues(idir, jdir, j)* &
306 aimag(1/((omega + cmplx(0.0, eta, kind=dp))**2 - exc_ens(j)**2))
307 END DO
308 END DO
309 END DO
310 END DO
311
312 ! Extract cross section σ from polarizability tensor
313 DO i = 1, num_steps
314 omega = abs_spectrum(i, 1)
315 abs_cross_section(i, 1) = omega
316 abs_cross_section(i, 2:) = 4.0_dp*pi*abs_spectrum(i, 2:)*omega/c_light_au
317 END DO
318
319 !For debug runs: Export an entry of the two tensors to allow regtests on spectra
320 IF (mp2_env%bse%bse_debug_print) THEN
321 IF (unit_nr > 0) THEN
322 WRITE (unit_nr, '(T2,A10,T13,A,T65,F16.4)') 'BSE|DEBUG|', &
323 'Averaged dynamical dipole polarizability at 8.2 eV:', &
324 abs_spectrum(83, 2)
325 WRITE (unit_nr, '(T2,A10,T13,A,T65,F16.4)') 'BSE|DEBUG|', &
326 'Averaged photoabsorption cross section at 8.2 eV:', &
327 abs_cross_section(83, 2)
328 END IF
329 END IF
330
331 ! Print it to file
332 logger => cp_get_default_logger()
333 IF (logger%para_env%is_source()) THEN
334 unit_nr_file = cp_logger_get_default_unit_nr()
335 ELSE
336 unit_nr_file = -1
337 END IF
338
339 IF (unit_nr_file > 0) THEN
340 CALL open_file(file_name_crosssection, unit_number=unit_nr_file, &
341 file_status="UNKNOWN", file_action="WRITE")
342 WRITE (unit_nr_file, '(A,A6)') σµµωπω"# Photoabsorption cross section _{ '}() = -4/c * Im[ \sum_n "// &
343 Ωµµωη²Ω²"[2 ^n d_^n d_'^n] / [(+i)- (^n)] ] from Bethe Salpeter equation for method ", &
344 trim(adjustl(info_approximation))
345 WRITE (unit_nr_file, '(A20,1X,10(2X,A20,1X))') "# Frequency (eV)", σω"_{avg}()", σω"_xx()", &
346 σω"_xy()", σω"_xz()", σω"_yx()", σω"_yy()", σω"_yz()", σω"_zx()", &
347 σω"_zy()", σω"_zz()"
348 DO i = 1, num_steps
349 WRITE (unit_nr_file, '(11(F20.8,1X))') abs_cross_section(i, 1)*evolt, abs_cross_section(i, 2:11)
350 END DO
351 CALL close_file(unit_nr_file)
352 END IF
353 DEALLOCATE (abs_cross_section)
354
355 IF (unit_nr_file > 0) THEN
356 CALL open_file(file_name_spectrum, unit_number=unit_nr_file, &
357 file_status="UNKNOWN", file_action="WRITE")
358 WRITE (unit_nr_file, '(A,A6)') αµµω"# Imaginary part of polarizability _{ '}() = -\sum_n "// &
359 Ωµµωη²Ω²"[2 ^n d_^n d_'^n] / [(+i)- (^n)] from Bethe Salpeter equation for method ", &
360 trim(adjustl(info_approximation))
361 WRITE (unit_nr_file, '(A20,1X,10(2X,A20,1X))') "# Frequency (eV)", αω"Im{_{avg}()}", αω"Im{_xx()}", &
362 αω"Im{_xy()}", αω"Im{_xz()}", αω"Im{_yx()}", αω"Im{_yy()}", αω"Im{_yz()}", αω"Im{_zx()}", &
363 αω"Im{_zy()}", αω"Im{_zz()}"
364 DO i = 1, num_steps
365 WRITE (unit_nr_file, '(11(F20.8,1X))') abs_spectrum(i, 1)*evolt, abs_spectrum(i, 2:11)
366 END DO
367 CALL close_file(unit_nr_file)
368 END IF
369 DEALLOCATE (abs_spectrum)
370 END DO
371
372 IF (unit_nr > 0) THEN
373 WRITE (unit_nr, '(T2,A4)') 'BSE|'
374 WRITE (unit_nr, '(T2,A4,T7,A,A)') &
375 'BSE|', "Printed optical absorption spectrum to local files, e.g. "
376 WRITE (unit_nr, '(T2,A4,T7,A)') &
377 'BSE|', file_name_spectrum
378 WRITE (unit_nr, '(T2,A4,T7,A,A)') &
379 'BSE|', "as well as photoabsorption cross section to, e.g. "
380 WRITE (unit_nr, '(T2,A4,T7,A)') &
381 'BSE|', file_name_crosssection
382 WRITE (unit_nr, '(T2,A4,T7,A52)') &
383 'BSE|', "using the Eq. (7.51) from C. Ullrichs Book on TDDFT:"
384 WRITE (unit_nr, '(T2,A4)') 'BSE|'
385 WRITE (unit_nr, '(T2,A4,T10,A75)') &
386 'BSE|', αωωη²Ω²"Im{_{avg}()} = -Im{\sum_{n=1}^{N_exc} \frac{f_n}{(+i) - (^n)}}"
387 WRITE (unit_nr, '(T2,A4)') 'BSE|'
388 WRITE (unit_nr, '(T2,A4,T7,A)') &
389 'BSE|', "or for the full polarizability tensor:"
390 WRITE (unit_nr, '(T2,A4,T10,A)') &
391 'BSE|', αµµωΩµµωη²Ω²"_{ '}() = -\sum_n [2 ^n d_^n d_'^n] / [(+i)- (^n)]"
392 WRITE (unit_nr, '(T2,A4)') 'BSE|'
393 WRITE (unit_nr, '(T2,A4,T7,A)') &
394 'BSE|', "as well as Eq. (7.48):"
395 WRITE (unit_nr, '(T2,A4,T10,A)') &
396 'BSE|', σµµωπωαµµω"_{ '}() = 4 Im{_{ '}()} / c"
397 WRITE (unit_nr, '(T2,A4)') 'BSE|'
398 WRITE (unit_nr, '(T2,A4,T7,A)') &
399 'BSE|', µ"with transition moments d_^n, oscillator strengths f_n,"
400 WRITE (unit_nr, '(T2,A4,T7,A)') &
401 'BSE|', Ω"excitation energies ^n and the speed of light c."
402 WRITE (unit_nr, '(T2,A4)') 'BSE|'
403 WRITE (unit_nr, '(T2,A4,T7,A)') &
404 'BSE|', "Please note that we adopt an additional minus sign for both quantities,"
405 WRITE (unit_nr, '(T2,A4,T7,A)') &
406 'BSE|', "due to the convention for charge vs particle density as done in MolGW:"
407 WRITE (unit_nr, '(T2,A4,T7,A)') &
408 'BSE|', "https://doi.org/10.1016/j.cpc.2016.06.019."
409 WRITE (unit_nr, '(T2,A4)') 'BSE|'
410 END IF
411
412 CALL timestop(handle)
413
414 END SUBROUTINE compute_and_print_absorption_spectrum
415
416! **************************************************************************************************
417!> \brief ...
418!> \param fm_X ...
419!> \param fm_Y ...
420!> \param mo_coeff ...
421!> \param homo ...
422!> \param virtual ...
423!> \param info_approximation ...
424!> \param oscill_str ...
425!> \param qs_env ...
426!> \param unit_nr ...
427!> \param mp2_env ...
428! **************************************************************************************************
429 SUBROUTINE calculate_ntos(fm_X, fm_Y, &
430 mo_coeff, homo, virtual, &
431 info_approximation, &
432 oscill_str, &
433 qs_env, unit_nr, mp2_env)
434
435 TYPE(cp_fm_type), INTENT(IN) :: fm_x
436 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_y
437 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
438 INTEGER, INTENT(IN) :: homo, virtual
439 CHARACTER(LEN=10) :: info_approximation
440 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: oscill_str
441 TYPE(qs_environment_type), POINTER :: qs_env
442 INTEGER, INTENT(IN) :: unit_nr
443 TYPE(mp2_type), INTENT(INOUT) :: mp2_env
444
445 CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_NTOs'
446
447 CHARACTER(LEN=20), DIMENSION(2) :: nto_name
448 INTEGER :: handle, homo_irred, i, i_nto, info_svd, &
449 j, n_exc, n_nto, nao_full, nao_trunc
450 INTEGER, DIMENSION(:), POINTER :: stride
451 LOGICAL :: append_cube, cube_file
452 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigval_svd_squ
453 REAL(kind=dp), DIMENSION(:), POINTER :: eigval_svd
454 TYPE(cp_fm_struct_type), POINTER :: fm_struct_m, fm_struct_mo_coeff, &
455 fm_struct_nto_holes, &
456 fm_struct_nto_particles, &
457 fm_struct_nto_set
458 TYPE(cp_fm_type) :: fm_eigvl, fm_eigvr_t, fm_m, fm_mo_coeff, fm_nto_coeff_holes, &
459 fm_nto_coeff_particles, fm_nto_set, fm_x_ia, fm_y_ai
460 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: nto_set
461 TYPE(section_vals_type), POINTER :: bse_section, input, nto_section
462
463 CALL timeset(routinen, handle)
464 CALL get_qs_env(qs_env=qs_env, &
465 input=input)
466 bse_section => section_vals_get_subs_vals(input, "DFT%XC%WF_CORRELATION%RI_RPA%GW%BSE")
467
468 nao_full = qs_env%mos(1)%nao
469 nao_trunc = homo + virtual
470 ! This is not influenced by the BSE cutoff
471 homo_irred = qs_env%mos(1)%homo
472 ! M will have a block structure and is quadratic in homo+virtual, i.e.
473 ! occ virt
474 ! | 0 X_i,a | occ = homo
475 ! M = | Y_a,i 0 | virt = virtual
476 !
477 ! X and Y are here not the eigenvectors X_ia,n - instead we fix n and reshape the combined ia index
478 ! Notice the index structure of the lower block, i.e. X is transposed
479 CALL cp_fm_struct_create(fm_struct_m, &
480 fm_x%matrix_struct%para_env, fm_x%matrix_struct%context, &
481 nao_trunc, nao_trunc)
482 CALL cp_fm_struct_create(fm_struct_mo_coeff, &
483 fm_x%matrix_struct%para_env, fm_x%matrix_struct%context, &
484 nao_full, nao_trunc)
485 CALL cp_fm_struct_create(fm_struct_nto_holes, &
486 fm_x%matrix_struct%para_env, fm_x%matrix_struct%context, &
487 nao_full, nao_trunc)
488 CALL cp_fm_struct_create(fm_struct_nto_particles, &
489 fm_x%matrix_struct%para_env, fm_x%matrix_struct%context, &
490 nao_full, nao_trunc)
491
492 CALL cp_fm_create(fm_mo_coeff, matrix_struct=fm_struct_mo_coeff, &
493 name="mo_coeff")
494 ! Here, we take care of possible cutoffs
495 ! Simply truncating the matrix causes problems with the print function
496 ! Therefore, we keep the dimension, but set the coefficients of truncated indices to 0
497 CALL cp_fm_to_fm_submat_general(mo_coeff(1), fm_mo_coeff, &
498 nao_full, nao_trunc, &
499 1, homo_irred - homo + 1, &
500 1, 1, &
501 mo_coeff(1)%matrix_struct%context)
502
503 ! Print some information about the NTOs
504 IF (unit_nr > 0) THEN
505 WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
506 φχ'The Natural Transition Orbital (NTO) pairs _I(r_e) and _I(r_h) for a fixed'
507 WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
508 'excitation index n are obtained by singular value decomposition of T'
509 WRITE (unit_nr, '(T2,A4)') 'BSE|'
510 WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
511 ' = (0 X)'
512 IF (PRESENT(fm_y)) THEN
513 WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
514 'T = (Y^T 0)'
515 ELSE
516 WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
517 'T = (0 0)'
518 END IF
519 WRITE (unit_nr, '(T2,A4)') 'BSE|'
520 WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
521 Λ'T = U V^T'
522 WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
523 φψ'_I(r_e) = \sum_p V_pI _p(r_e)'
524 WRITE (unit_nr, '(T2,A4,T15,A)') 'BSE|', &
525 χψ'_I(r_h) = \sum_p U_pI _p(r_e)'
526 WRITE (unit_nr, '(T2,A4)') 'BSE|'
527 WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
528 'where we have introduced'
529 WRITE (unit_nr, '(T2,A4)') 'BSE|'
530 WRITE (unit_nr, '(T2,A4,T7,A,T20,A)') &
531 'BSE|', ψ"_p:", "occupied and virtual molecular orbitals,"
532 WRITE (unit_nr, '(T2,A4,T7,A,T20,A)') &
533 'BSE|', φ"_I(r_e):", "NTO state for the electron,"
534 WRITE (unit_nr, '(T2,A4,T7,A,T20,A)') &
535 'BSE|', χ"_I(r_h):", "NTO state for the hole,"
536 WRITE (unit_nr, '(T2,A4,T7,A,T20,A)') &
537 'BSE|', Λ":", λ"diagonal matrix of NTO weights _I,"
538 WRITE (unit_nr, '(T2,A4)') 'BSE|'
539 WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
540 "The NTOs are calculated with the following settings:"
541 WRITE (unit_nr, '(T2,A4)') 'BSE|'
542 WRITE (unit_nr, '(T2,A4,T7,A,T71,I10)') 'BSE|', 'Number of excitations, for which NTOs are computed', &
543 mp2_env%bse%num_print_exc_ntos
544 IF (mp2_env%bse%eps_nto_osc_str > 0.0_dp) THEN
545 WRITE (unit_nr, '(T2,A4,T7,A,T71,F10.3)') 'BSE|', 'Threshold for oscillator strength f^n', &
546 mp2_env%bse%eps_nto_osc_str
547 ELSE
548 WRITE (unit_nr, '(T2,A4,T7,A,T71,A10)') 'BSE|', 'Threshold for oscillator strength f^n', &
549 adjustl("---")
550 END IF
551 WRITE (unit_nr, '(T2,A4,T7,A,T72,F10.3)') 'BSE|', λ'Threshold for NTO weights (_I)^2', &
552 mp2_env%bse%eps_nto_eigval
553 END IF
554
555 ! Write the header of NTO info table
556 IF (unit_nr > 0) THEN
557 WRITE (unit_nr, '(T2,A4)') 'BSE|'
558 IF (.NOT. PRESENT(fm_y)) THEN
559 WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
560 'NTOs from solving the BSE within the TDA:'
561 ELSE
562 WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', &
563 'NTOs from solving the BSE without the TDA:'
564 END IF
565 WRITE (unit_nr, '(T2,A4)') 'BSE|'
566 WRITE (unit_nr, '(T2,A4,T8,A12,T22,A8,T33,A14,T62,A)') 'BSE|', &
567 'Excitation n', "TDA/ABBA", "Index of NTO I", λ'NTO weights (_I)^2'
568 END IF
569
570 DO j = 1, mp2_env%bse%num_print_exc_ntos
571 n_exc = mp2_env%bse%bse_nto_state_list_final(j)
572 ! Takes care of unallocated oscill_str array in case of Triplet
573 IF (mp2_env%bse%eps_nto_osc_str > 0.0_dp) THEN
574 ! Check actual values
575 IF (oscill_str(n_exc) < mp2_env%bse%eps_nto_osc_str) THEN
576 ! Print skipped levels to table
577 IF (unit_nr > 0) THEN
578 WRITE (unit_nr, '(T2,A4)') 'BSE|'
579 WRITE (unit_nr, '(T2,A4,T8,I12,T24,A6,T42,A39)') 'BSE|', &
580 n_exc, info_approximation, "Skipped (Oscillator strength too small)"
581 END IF
582 cycle
583 END IF
584 END IF
585
586 CALL cp_fm_create(fm_m, matrix_struct=fm_struct_m, &
587 name="single_part_trans_dm")
588 CALL cp_fm_set_all(fm_m, 0.0_dp)
589
590 CALL cp_fm_create(fm_nto_coeff_holes, matrix_struct=fm_struct_nto_holes, &
591 name="nto_coeffs_holes")
592 CALL cp_fm_set_all(fm_nto_coeff_holes, 0.0_dp)
593
594 CALL cp_fm_create(fm_nto_coeff_particles, matrix_struct=fm_struct_nto_particles, &
595 name="nto_coeffs_particles")
596 CALL cp_fm_set_all(fm_nto_coeff_particles, 0.0_dp)
597
598 ! Reshuffle from X_ia,n_exc to X_i,a
599 CALL reshuffle_eigvec(fm_x, fm_x_ia, homo, virtual, n_exc, &
600 .false., unit_nr, mp2_env)
601
602 ! Copy X to upper block in M, i.e. starting from column homo+1
603 CALL cp_fm_to_fm_submat(fm_x_ia, fm_m, &
604 homo, virtual, &
605 1, 1, &
606 1, homo + 1)
607 CALL cp_fm_release(fm_x_ia)
608 ! Copy Y if present
609 IF (PRESENT(fm_y)) THEN
610 ! Reshuffle from Y_ia,n_exc to Y_a,i
611 CALL reshuffle_eigvec(fm_y, fm_y_ai, homo, virtual, n_exc, &
612 .true., unit_nr, mp2_env)
613
614 ! Copy Y^T to lower block in M, i.e. starting from row homo+1
615 CALL cp_fm_to_fm_submat(fm_y_ai, fm_m, &
616 virtual, homo, &
617 1, 1, &
618 homo + 1, 1)
619
620 CALL cp_fm_release(fm_y_ai)
621
622 END IF
623
624 ! Now we compute the SVD of M_{occ+virt,occ+virt}, which yields
625 ! M = U * Lambda * V^T
626 ! Initialize matrices and arrays to store left/right eigenvectors and singular values
627 CALL cp_fm_create(matrix=fm_eigvl, &
628 matrix_struct=fm_m%matrix_struct, &
629 name="LEFT_SINGULAR_MATRIX")
630 CALL cp_fm_set_all(fm_eigvl, alpha=0.0_dp)
631 CALL cp_fm_create(matrix=fm_eigvr_t, &
632 matrix_struct=fm_m%matrix_struct, &
633 name="RIGHT_SINGULAR_MATRIX")
634 CALL cp_fm_set_all(fm_eigvr_t, alpha=0.0_dp)
635
636 ALLOCATE (eigval_svd(nao_trunc))
637 eigval_svd(:) = 0.0_dp
638 info_svd = 0
639 CALL cp_fm_svd(fm_m, fm_eigvl, fm_eigvr_t, eigval_svd, info_svd)
640 IF (info_svd /= 0) THEN
641 IF (unit_nr > 0) THEN
642 CALL cp_warn(__location__, &
643 "SVD for computation of NTOs not successful. "// &
644 "Skipping print of NTOs.")
645 IF (info_svd > 0) THEN
646 CALL cp_warn(__location__, &
647 "PDGESVD detected heterogeneity. "// &
648 "Decreasing number of MPI ranks might solve this issue.")
649 END IF
650 END IF
651 ! Release matrices to avoid memory leaks
652 CALL cp_fm_release(fm_m)
653 CALL cp_fm_release(fm_nto_coeff_holes)
654 CALL cp_fm_release(fm_nto_coeff_particles)
655 ELSE
656 ! Rescale singular values as done in Martin2003 (10.1063/1.1558471)
657 ALLOCATE (eigval_svd_squ(nao_trunc))
658 eigval_svd_squ(:) = eigval_svd(:)**2
659 ! Sanity check for TDA: In case of TDA, the sum should be \sum_ia |X_ia|^2 = 1
660 IF (.NOT. PRESENT(fm_y)) THEN
661 IF (abs(sum(eigval_svd_squ) - 1) >= 1e-5) THEN
662 cpwarn("Sum of NTO coefficients deviates from 1!")
663 END IF
664 END IF
665
666 ! Create NTO coefficients for later print to grid via TDDFT routine
667 ! Apply U = fm_eigvl to MO coeffs, which yields hole states
668 CALL parallel_gemm("N", "N", nao_full, nao_trunc, nao_trunc, 1.0_dp, fm_mo_coeff, fm_eigvl, 0.0_dp, &
669 fm_nto_coeff_holes)
670
671 ! Apply V^T = fm_eigvr_t to MO coeffs, which yields particle states
672 CALL parallel_gemm("N", "T", nao_full, nao_trunc, nao_trunc, 1.0_dp, fm_mo_coeff, fm_eigvr_t, 0.0_dp, &
673 fm_nto_coeff_particles)
674
675 !Release intermediary work matrices
676 CALL cp_fm_release(fm_m)
677 CALL cp_fm_release(fm_eigvl)
678 CALL cp_fm_release(fm_eigvr_t)
679
680 ! Transfer NTO coefficients to sets
681 nto_name(1) = 'Hole_coord'
682 nto_name(2) = 'Particle_coord'
683 ALLOCATE (nto_set(2))
684 ! Extract number of significant NTOs
685 n_nto = 0
686 DO i_nto = 1, nao_trunc
687 IF (eigval_svd_squ(i_nto) > mp2_env%bse%eps_nto_eigval) THEN
688 n_nto = n_nto + 1
689 ELSE
690 ! Since svd orders in descending order, we can exit the loop if smaller
691 EXIT
692 END IF
693 END DO
694
695 IF (unit_nr > 0) THEN
696 WRITE (unit_nr, '(T2,A4)') 'BSE|'
697 DO i_nto = 1, n_nto
698 WRITE (unit_nr, '(T2,A4,T8,I12,T24,A6,T41,I6,T71,F10.5)') 'BSE|', &
699 n_exc, info_approximation, i_nto, eigval_svd_squ(i_nto)
700 END DO
701 END IF
702
703 CALL cp_fm_struct_create(fm_struct_nto_set, template_fmstruct=fm_struct_nto_holes, &
704 ncol_global=n_nto)
705 CALL cp_fm_create(fm_nto_set, fm_struct_nto_set)
706 DO i = 1, 2
707 CALL allocate_mo_set(nto_set(i), nao_trunc, n_nto, 0, 0.0_dp, 2.0_dp, 0.0_dp)
708 CALL init_mo_set(nto_set(i), fm_ref=fm_nto_set, name=nto_name(i))
709 END DO
710 CALL cp_fm_release(fm_nto_set)
711 CALL cp_fm_struct_release(fm_struct_nto_set)
712
713 ! Fill NTO sets
714 CALL cp_fm_to_fm(fm_nto_coeff_holes, nto_set(1)%mo_coeff, ncol=n_nto)
715 CALL cp_fm_to_fm(fm_nto_coeff_particles, nto_set(2)%mo_coeff, ncol=n_nto)
716
717 ! Cube files
718 nto_section => section_vals_get_subs_vals(bse_section, "NTO_ANALYSIS")
719 CALL section_vals_val_get(nto_section, "CUBE_FILES", l_val=cube_file)
720 CALL section_vals_val_get(nto_section, "STRIDE", i_vals=stride)
721 CALL section_vals_val_get(nto_section, "APPEND", l_val=append_cube)
722 IF (cube_file) THEN
723 CALL print_bse_nto_cubes(qs_env, nto_set, n_exc, info_approximation, &
724 stride, append_cube, nto_section)
725 END IF
726
727 CALL cp_fm_release(fm_nto_coeff_holes)
728 CALL cp_fm_release(fm_nto_coeff_particles)
729 DEALLOCATE (eigval_svd)
730 DEALLOCATE (eigval_svd_squ)
731 DO i = 1, 2
732 CALL deallocate_mo_set(nto_set(i))
733 END DO
734 DEALLOCATE (nto_set)
735 END IF
736 END DO
737
738 CALL cp_fm_release(fm_mo_coeff)
739 CALL cp_fm_struct_release(fm_struct_m)
740 CALL cp_fm_struct_release(fm_struct_nto_holes)
741 CALL cp_fm_struct_release(fm_struct_nto_particles)
742 CALL cp_fm_struct_release(fm_struct_mo_coeff)
743
744 CALL timestop(handle)
745
746 END SUBROUTINE calculate_ntos
747
748! **************************************************************************************************
749!> \brief ...
750!> \param exc_descr Allocated and initialized on exit
751!> \param fm_X_ia ...
752!> \param fm_multipole_ij_trunc ...
753!> \param fm_multipole_ab_trunc ...
754!> \param fm_multipole_ai_trunc ...
755!> \param i_exc ...
756!> \param homo ...
757!> \param virtual ...
758!> \param fm_Y_ia ...
759! **************************************************************************************************
760 SUBROUTINE get_exciton_descriptors(exc_descr, fm_X_ia, &
761 fm_multipole_ij_trunc, fm_multipole_ab_trunc, &
762 fm_multipole_ai_trunc, &
763 i_exc, homo, virtual, &
764 fm_Y_ia)
765
766 TYPE(exciton_descr_type), ALLOCATABLE, &
767 DIMENSION(:) :: exc_descr
768 TYPE(cp_fm_type), INTENT(IN) :: fm_x_ia
769 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
770 INTENT(IN) :: fm_multipole_ij_trunc, &
771 fm_multipole_ab_trunc, &
772 fm_multipole_ai_trunc
773 INTEGER, INTENT(IN) :: i_exc, homo, virtual
774 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_y_ia
775
776 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_exciton_descriptors'
777
778 INTEGER :: handle, i_dir, j_dir
779 INTEGER, DIMENSION(3) :: mask_quadrupole
780 LOGICAL :: flag_tda
781 REAL(kind=dp) :: norm_x, norm_xpy, norm_y
782 REAL(kind=dp), DIMENSION(3) :: r_e_sq_x, r_e_sq_y, r_e_x, r_e_y, &
783 r_h_sq_x, r_h_sq_y, r_h_x, r_h_y
784 REAL(kind=dp), DIMENSION(3, 3) :: r_e_h_xx, r_e_h_xy, r_e_h_yx, r_e_h_yy
785 TYPE(cp_fm_struct_type), POINTER :: fm_struct_ab, fm_struct_ia
786 TYPE(cp_fm_type) :: fm_work_ba, fm_work_ia, fm_work_ia_2
787
788 CALL timeset(routinen, handle)
789 IF (PRESENT(fm_y_ia)) THEN
790 flag_tda = .false.
791 ELSE
792 flag_tda = .true.
793 END IF
794
795 ! translates 1,2,3 to diagonal entries of quadrupoles xx, yy, zz
796 ! Ordering in quadrupole moments is x, y, z, xx, xy, xz, yy, yz, zz
797 mask_quadrupole = [4, 7, 9]
798
799 CALL cp_fm_struct_create(fm_struct_ia, &
800 context=fm_x_ia%matrix_struct%context, nrow_global=homo, ncol_global=virtual)
801 CALL cp_fm_struct_create(fm_struct_ab, &
802 context=fm_x_ia%matrix_struct%context, nrow_global=virtual, ncol_global=virtual)
803
804 r_e_x(:) = 0.0_dp
805 r_e_y(:) = 0.0_dp
806 r_h_x(:) = 0.0_dp
807 r_h_y(:) = 0.0_dp
808 r_e_sq_x(:) = 0.0_dp
809 r_h_sq_x(:) = 0.0_dp
810 r_e_sq_y(:) = 0.0_dp
811 r_h_sq_y(:) = 0.0_dp
812 r_e_h_xx(:, :) = 0.0_dp
813 r_e_h_xy(:, :) = 0.0_dp
814 r_e_h_yx(:, :) = 0.0_dp
815 r_e_h_yy(:, :) = 0.0_dp
816
817 norm_x = 0.0_dp
818 norm_y = 0.0_dp
819 norm_xpy = 0.0_dp
820
821 ! Initialize values of exciton descriptors
822 exc_descr(i_exc)%r_e(:) = 0.0_dp
823 exc_descr(i_exc)%r_h(:) = 0.0_dp
824 exc_descr(i_exc)%r_e_sq(:) = 0.0_dp
825 exc_descr(i_exc)%r_h_sq(:) = 0.0_dp
826 exc_descr(i_exc)%r_e_h(:, :) = 0.0_dp
827
828 exc_descr(i_exc)%flag_TDA = flag_tda
829 exc_descr(i_exc)%norm_XpY = 0.0_dp
830
831 ! Norm of X
832 CALL cp_fm_trace(fm_x_ia, fm_x_ia, norm_x)
833 norm_xpy = norm_x
834 ! Norm of Y
835 IF (.NOT. flag_tda) THEN
836 CALL cp_fm_trace(fm_y_ia, fm_y_ia, norm_y)
837 norm_xpy = norm_xpy + norm_y
838 END IF
839
840 exc_descr(i_exc)%norm_XpY = norm_xpy
841
842 ! <r_h>_X = Tr[ X^T µ_ij X + Y µ_ab Y^T ] = X_ai µ_ij X_ja + Y_ia µ_ab Y_bi
843 DO i_dir = 1, 3
844 ! <r_h>_X = X_ai µ_ij X_ja + ...
845 CALL trace_exciton_descr(fm_x_ia, fm_multipole_ij_trunc(i_dir), fm_x_ia, r_h_x(i_dir))
846 r_h_x(i_dir) = r_h_x(i_dir)/norm_xpy
847 IF (.NOT. flag_tda) THEN
848 ! <r_h>_X = ... + Y_ia µ_ab Y_bi
849 CALL trace_exciton_descr(fm_y_ia, fm_y_ia, fm_multipole_ab_trunc(i_dir), r_h_y(i_dir))
850 r_h_y(i_dir) = r_h_y(i_dir)/norm_xpy
851 END IF
852 END DO
853 exc_descr(i_exc)%r_h(:) = r_h_x(:) + r_h_y(:)
854
855 ! <r_e>_X = Tr[ X µ_ab X^T + Y^T µ_ij Y ] = X_ia µ_ab X_bi + Y_ai µ_ij Y_ja
856 DO i_dir = 1, 3
857 ! <r_e>_X = work_ib X_bi + ... = X_ib^T work_ib + ...
858 CALL trace_exciton_descr(fm_x_ia, fm_x_ia, fm_multipole_ab_trunc(i_dir), r_e_x(i_dir))
859 r_e_x(i_dir) = r_e_x(i_dir)/norm_xpy
860 IF (.NOT. flag_tda) THEN
861 ! <r_e>_X = ... + Y_ai µ_ij Y_ja
862 CALL trace_exciton_descr(fm_y_ia, fm_multipole_ij_trunc(i_dir), fm_y_ia, r_e_y(i_dir))
863 r_e_y(i_dir) = r_e_y(i_dir)/norm_xpy
864 END IF
865 END DO
866 exc_descr(i_exc)%r_e(:) = r_e_x(:) + r_e_y(:)
867
868 ! <r_h^2>_X = Tr[ X^T M_ij X + Y M_ab Y^T ] = X_ai M_ij X_ja + Y_ia M_ab Y_bi
869 DO i_dir = 1, 3
870 ! <r_h^2>_X = X_ai M_ij X_ja + ...
871 CALL trace_exciton_descr(fm_x_ia, fm_multipole_ij_trunc(mask_quadrupole(i_dir)), &
872 fm_x_ia, r_h_sq_x(i_dir))
873 r_h_sq_x(i_dir) = r_h_sq_x(i_dir)/norm_xpy
874 IF (.NOT. flag_tda) THEN
875 ! <r_h^2>_X = ... + Y_ia M_ab Y_bi
876 CALL trace_exciton_descr(fm_y_ia, fm_y_ia, &
877 fm_multipole_ab_trunc(mask_quadrupole(i_dir)), r_h_sq_y(i_dir))
878 r_h_sq_y(i_dir) = r_h_sq_y(i_dir)/norm_xpy
879 END IF
880 END DO
881 exc_descr(i_exc)%r_h_sq(:) = r_h_sq_x(:) + r_h_sq_y(:)
882
883 ! <r_e^2>_X = Tr[ X M_ab X^T + Y^T M_ij Y ] = X_ia M_ab X_bi + Y_ai M_ij Y_ja
884 DO i_dir = 1, 3
885 ! <r_e^2>_X = work_ib X_bi + ... = X_ib^T work_ib + ...
886 CALL trace_exciton_descr(fm_x_ia, fm_x_ia, &
887 fm_multipole_ab_trunc(mask_quadrupole(i_dir)), r_e_sq_x(i_dir))
888 r_e_sq_x(i_dir) = r_e_sq_x(i_dir)/norm_xpy
889 IF (.NOT. flag_tda) THEN
890 ! <r_e^2>_X = ... + Y_ai M_ij Y_ja
891 CALL trace_exciton_descr(fm_y_ia, fm_multipole_ij_trunc(mask_quadrupole(i_dir)), &
892 fm_y_ia, r_e_sq_y(i_dir))
893 r_e_sq_y(i_dir) = r_e_sq_y(i_dir)/norm_xpy
894 END IF
895 END DO
896 exc_descr(i_exc)%r_e_sq(:) = r_e_sq_x(:) + r_e_sq_y(:)
897
898 ! <r_e^\mu r_h^\mu'>_X
899 ! = Tr[ X^T µ'_ij X µ_ab + Y^T µ_ij Y µ'_ab + X µ'_ai Y µ_ai + Y µ_ai X µ'_ai]
900 ! = X_bj µ'_ji X_ia µ_ab + Y_bj µ_ji Y_ia µ'_ab + X_ia µ'_aj Y_jb µ_bi + Y_ia µ_aj X_jb µ'_bi
901 ! The i_dir and j_dir convert to mu and mu'
902 CALL cp_fm_create(fm_work_ia, fm_struct_ia)
903 CALL cp_fm_create(fm_work_ia_2, fm_struct_ia)
904 CALL cp_fm_create(fm_work_ba, fm_struct_ab)
905 DO i_dir = 1, 3
906 DO j_dir = 1, 3
907 ! First term - X^T µ'_ij X µ_ab
908 CALL cp_fm_set_all(fm_work_ia, 0.0_dp)
909 CALL cp_fm_set_all(fm_work_ia_2, 0.0_dp)
910 ! work_ib = X_ia µ_ab
911 CALL parallel_gemm("N", "N", homo, virtual, virtual, 1.0_dp, &
912 fm_x_ia, fm_multipole_ab_trunc(i_dir), 0.0_dp, fm_work_ia)
913 ! work_ja_2 = µ'_ji work_ia
914 CALL parallel_gemm("N", "N", homo, virtual, homo, 1.0_dp, &
915 fm_multipole_ij_trunc(j_dir), fm_work_ia, 0.0_dp, fm_work_ia_2)
916 ! <r_e^\mu r_h^\mu'>_X = work_ia_2 X_bj + ... = X^T work_ia_2 + ...
917 CALL cp_fm_trace(fm_x_ia, fm_work_ia_2, r_e_h_xx(i_dir, j_dir))
918 r_e_h_xx(i_dir, j_dir) = r_e_h_xx(i_dir, j_dir)/norm_xpy
919 IF (.NOT. flag_tda) THEN
920 ! Second term - Y^T µ_ij Y µ'_ab
921 CALL cp_fm_set_all(fm_work_ia, 0.0_dp)
922 CALL cp_fm_set_all(fm_work_ia_2, 0.0_dp)
923 ! work_ib = Y_ia µ'_ab
924 CALL parallel_gemm("N", "N", homo, virtual, virtual, 1.0_dp, &
925 fm_y_ia, fm_multipole_ab_trunc(j_dir), 0.0_dp, fm_work_ia)
926 ! work_ja_2 = µ_ji work_ia
927 CALL parallel_gemm("N", "N", homo, virtual, homo, 1.0_dp, &
928 fm_multipole_ij_trunc(i_dir), fm_work_ia, 0.0_dp, fm_work_ia_2)
929 ! <r_h r_e>_X = work_ia_2 Y_bj + ... = Y^T work_ia_2 + ...
930 CALL cp_fm_trace(fm_y_ia, fm_work_ia_2, r_e_h_yy(i_dir, j_dir))
931 r_e_h_yy(i_dir, j_dir) = r_e_h_yy(i_dir, j_dir)/norm_xpy
932
933 ! Third term - X µ'_ai Y µ_ai = X_ia µ'_aj Y_jb µ_bi
934 ! Reshuffle for usage of trace (where first argument is transposed)
935 ! = µ'_aj Y_jb µ_bi X_ia =
936 ! \___________/
937 ! fm_work_ai
938 ! fm_work_ai = µ'_aj Y_jb µ_bi
939 ! fm_work_ia = µ_ib Y_bj µ'_ja
940 ! \_____/
941 ! fm_work_ba
942 CALL cp_fm_set_all(fm_work_ba, 0.0_dp)
943 CALL cp_fm_set_all(fm_work_ia, 0.0_dp)
944 ! fm_work_ba = Y_bj µ'_ja
945 CALL parallel_gemm("T", "T", virtual, virtual, homo, 1.0_dp, &
946 fm_y_ia, fm_multipole_ai_trunc(j_dir), 0.0_dp, fm_work_ba)
947 ! fm_work_ia = µ_ib fm_work_ba
948 CALL parallel_gemm("T", "N", homo, virtual, virtual, 1.0_dp, &
949 fm_multipole_ai_trunc(i_dir), fm_work_ba, 0.0_dp, fm_work_ia)
950 ! <r_h r_e>_X = ... + X_ia µ_aj Y_jb µ_bi
951 CALL cp_fm_trace(fm_work_ia, fm_x_ia, r_e_h_xy(i_dir, j_dir))
952 r_e_h_xy(i_dir, j_dir) = r_e_h_xy(i_dir, j_dir)/norm_xpy
953
954 ! Fourth term - Y µ_ai X µ'_ai = Y_ia µ_aj X_jb µ'_bi
955 ! Reshuffle for usage of trace (where first argument is transposed)
956 ! = µ_aj X_jb µ'_bi Y_ia =
957 ! \___________/
958 ! fm_work_ai
959 ! fm_work_ai = µ_aj X_jb µ'_bi
960 ! fm_work_ia = µ'_ib X_bj µ_ja
961 ! \_____/
962 ! fm_work_ba
963 CALL cp_fm_set_all(fm_work_ba, 0.0_dp)
964 CALL cp_fm_set_all(fm_work_ia, 0.0_dp)
965 ! fm_work_ba = Y_bj µ_ja
966 CALL parallel_gemm("T", "T", virtual, virtual, homo, 1.0_dp, &
967 fm_x_ia, fm_multipole_ai_trunc(i_dir), 0.0_dp, fm_work_ba)
968 ! fm_work_ia = µ'_ib fm_work_ba
969 CALL parallel_gemm("T", "N", homo, virtual, virtual, 1.0_dp, &
970 fm_multipole_ai_trunc(j_dir), fm_work_ba, 0.0_dp, fm_work_ia)
971 ! <r_h r_e>_X = ... + X_ia µ_aj Y_jb µ_bi
972 CALL cp_fm_trace(fm_work_ia, fm_y_ia, r_e_h_yx(i_dir, j_dir))
973 r_e_h_yx(i_dir, j_dir) = r_e_h_yx(i_dir, j_dir)/norm_xpy
974 END IF
975 END DO
976 END DO
977 exc_descr(i_exc)%r_e_h(:, :) = r_e_h_xx(:, :) + r_e_h_xy(:, :) + r_e_h_yx(:, :) + r_e_h_yy(:, :)
978
979 CALL cp_fm_release(fm_work_ia)
980 CALL cp_fm_release(fm_work_ia_2)
981 CALL cp_fm_release(fm_work_ba)
982
983 ! Now we compute all the descriptors and correlation coefficients
984 ! Order is: Directional ones, then covariances and correlation coefficients and
985
986 ! diff_r_abs = |<r_h>_X - <r_e>_X|
987 exc_descr(i_exc)%diff_r_abs = sqrt(sum((exc_descr(i_exc)%r_h(:) - exc_descr(i_exc)%r_e(:))**2))
988
989 ! σ_e = sqrt( <r_e^2>_X - <r_e>_X^2 )
990 exc_descr(i_exc)%sigma_e = sqrt(sum(exc_descr(i_exc)%r_e_sq(:)) - sum(exc_descr(i_exc)%r_e(:)**2))
991
992 ! σ_h = sqrt( <r_h^2>_X - <r_h>_X^2 )
993 exc_descr(i_exc)%sigma_h = sqrt(sum(exc_descr(i_exc)%r_h_sq(:)) - sum(exc_descr(i_exc)%r_h(:)**2))
994
995 ! Now directed ones
996 DO i_dir = 1, 3
997 exc_descr(i_exc)%d_eh_dir(i_dir) = abs(exc_descr(i_exc)%r_h(i_dir) - exc_descr(i_exc)%r_e(i_dir))
998 exc_descr(i_exc)%sigma_e_dir(i_dir) = sqrt(exc_descr(i_exc)%r_e_sq(i_dir) - exc_descr(i_exc)%r_e(i_dir)**2)
999 exc_descr(i_exc)%sigma_h_dir(i_dir) = sqrt(exc_descr(i_exc)%r_h_sq(i_dir) - exc_descr(i_exc)%r_h(i_dir)**2)
1000 END DO
1001
1002 ! Covariance and correlation coefficient (as well as crosscorrelation matrices)
1003 ! COV(r_e, r_h) = < r_e r_h >_X - < r_e >_X < r_h >_X
1004 exc_descr(i_exc)%cov_e_h_sum = 0.0_dp
1005 exc_descr(i_exc)%cov_e_h(:, :) = 0.0_dp
1006 exc_descr(i_exc)%corr_e_h_matrix(:, :) = 0.0_dp
1007 DO i_dir = 1, 3
1008 DO j_dir = 1, 3
1009 exc_descr(i_exc)%cov_e_h(i_dir, j_dir) = exc_descr(i_exc)%r_e_h(i_dir, j_dir) &
1010 - exc_descr(i_exc)%r_e(i_dir)*exc_descr(i_exc)%r_h(j_dir)
1011 exc_descr(i_exc)%corr_e_h_matrix(i_dir, j_dir) = &
1012 exc_descr(i_exc)%cov_e_h(i_dir, j_dir)/ &
1013 (exc_descr(i_exc)%sigma_e_dir(i_dir)*exc_descr(i_exc)%sigma_h_dir(j_dir))
1014 END DO
1015 exc_descr(i_exc)%cov_e_h_sum = exc_descr(i_exc)%cov_e_h_sum + &
1016 exc_descr(i_exc)%r_e_h(i_dir, i_dir) - &
1017 exc_descr(i_exc)%r_e(i_dir)*exc_descr(i_exc)%r_h(i_dir)
1018 END DO
1019
1020 ! e-h-correlation coefficient R_eh = COV(r_e, r_h) / ( σ_e σ_h )
1021 exc_descr(i_exc)%corr_e_h = exc_descr(i_exc)%cov_e_h_sum/(exc_descr(i_exc)%sigma_e*exc_descr(i_exc)%sigma_h)
1022
1023 ! root-mean-square e-h separation
1024 exc_descr(i_exc)%diff_r_sqr = sqrt(exc_descr(i_exc)%diff_r_abs**2 + &
1025 exc_descr(i_exc)%sigma_e**2 + exc_descr(i_exc)%sigma_h**2 &
1026 - 2*exc_descr(i_exc)%cov_e_h_sum)
1027
1028 DO i_dir = 1, 3
1029 exc_descr(i_exc)%d_exc_dir(i_dir) = sqrt(exc_descr(i_exc)%d_eh_dir(i_dir)**2 + &
1030 exc_descr(i_exc)%sigma_e_dir(i_dir)**2 + &
1031 exc_descr(i_exc)%sigma_h_dir(i_dir)**2 - &
1032 2*exc_descr(i_exc)%cov_e_h(i_dir, i_dir))
1033 END DO
1034
1035 ! Expectation values of r_e and r_h
1036 exc_descr(i_exc)%r_e_shift(:) = exc_descr(i_exc)%r_e(:)
1037 exc_descr(i_exc)%r_h_shift(:) = exc_descr(i_exc)%r_h(:)
1038
1039 CALL cp_fm_struct_release(fm_struct_ia)
1040 CALL cp_fm_struct_release(fm_struct_ab)
1041
1042 CALL timestop(handle)
1043
1044 END SUBROUTINE get_exciton_descriptors
1045
1046END MODULE bse_properties
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:75
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
bse_properties
Routines for computing excitonic properties, e.g. exciton diameter, from the BSE.
Definition bse_properties.F:13
bse_properties::compute_and_print_absorption_spectrum
subroutine, public compute_and_print_absorption_spectrum(oscill_str, polarizability_residues, exc_ens, info_approximation, unit_nr, mp2_env)
Computes and returns absorption spectrum for the frequency range and broadening provided by the user....
Definition bse_properties.F:228
bse_properties::get_oscillator_strengths
subroutine, public get_oscillator_strengths(fm_eigvec_x, exc_ens, fm_dipole_ai_trunc, trans_mom_bse, oscill_str, polarizability_residues, mp2_env, homo_red, virtual_red, unit_nr, fm_eigvec_y)
Compute and return BSE dipoles d_r^n = sqrt(2) sum_ia < ψ_i | r | ψ_a > ( X_ia^n + Y_ia^n ) and oscil...
Definition bse_properties.F:115
bse_properties::get_exciton_descriptors
subroutine, public get_exciton_descriptors(exc_descr, fm_x_ia, fm_multipole_ij_trunc, fm_multipole_ab_trunc, fm_multipole_ai_trunc, i_exc, homo, virtual, fm_y_ia)
...
Definition bse_properties.F:765
bse_properties::calculate_ntos
subroutine, public calculate_ntos(fm_x, fm_y, mo_coeff, homo, virtual, info_approximation, oscill_str, qs_env, unit_nr, mp2_env)
...
Definition bse_properties.F:434
bse_util
Auxiliary routines for GW + Bethe-Salpeter for computing electronic excitations.
Definition bse_util.F:13
bse_util::trace_exciton_descr
subroutine, public trace_exciton_descr(fm_a, fm_b, fm_c, alpha)
Computes trace of form Tr{A^T B C} for exciton descriptors.
Definition bse_util.F:1893
bse_util::reshuffle_eigvec
subroutine, public reshuffle_eigvec(fm_eigvec, fm_eigvec_reshuffled, homo, virtual, n_exc, do_transpose, unit_nr, mp2_env)
...
Definition bse_util.F:1351
bse_util::print_bse_nto_cubes
subroutine, public print_bse_nto_cubes(qs_env, mos, istate, info_approximation, stride, append_cube, print_section)
Borrowed from the tddfpt module with slight adaptions.
Definition bse_util.F:1425
bse_util::fm_general_add_bse
subroutine, public fm_general_add_bse(fm_out, fm_in, beta, nrow_secidx_in, ncol_secidx_in, nrow_secidx_out, ncol_secidx_out, unit_nr, reordering, mp2_env)
Adds and reorders full matrices with a combined index structure, e.g. adding W_ij,...
Definition bse_util.F:199
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:167
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::cp_fm_svd
subroutine, public cp_fm_svd(matrix_a, matrix_eigvl, matrix_eigvr_t, eigval, info)
decomposes a quadratic matrix into its singular value decomposition
Definition cp_fm_diag.F:900
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:166
cp_fm_types::cp_fm_to_fm_submat_general
subroutine, public cp_fm_to_fm_submat_general(source, destination, nrows, ncols, s_firstrow, s_firstcol, d_firstrow, d_firstcol, global_context)
General copy of a submatrix of fm matrix to a submatrix of another fm matrix. The two matrices can ha...
Definition cp_fm_types.F:2057
cp_fm_types::cp_fm_to_fm_submat
subroutine, public cp_fm_to_fm_submat(msource, mtarget, nrow, ncol, s_firstrow, s_firstcol, t_firstrow, t_firstcol)
copy just a part ot the matrix
Definition cp_fm_types.F:1527
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:533
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:949
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::c_light_au
real(kind=dp), parameter, public c_light_au
Definition physcon.F:90
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:354
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:246
bse_properties::exciton_descr_type
Definition bse_properties.F:67
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
mp2_types::mp2_type
Definition mp2_types.F:345
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47