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qs_scf_post_se.F
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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 Does all kind of post scf calculations for semi-empirical
10!> \par History
11!> Started printing preliminary stuff for MO_CUBES and MO requires some
12!> more work to complete all other functionalities
13!> - Revise MO information printout (10.05.2021, MK)
14!> \author Teodoro Laino (07.2008)
15! **************************************************************************************************
16MODULE qs_scf_post_se
17
18 USE ai_moments, ONLY: moment
19 USE atomic_kind_types, ONLY: atomic_kind_type,&
20 get_atomic_kind
21 USE basis_set_types, ONLY: gto_basis_set_type
22 USE cell_types, ONLY: cell_type,&
23 pbc
24 USE cp_control_types, ONLY: dft_control_type
25 USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
26 USE cp_log_handling, ONLY: cp_get_default_logger,&
27 cp_logger_get_default_io_unit,&
28 cp_logger_type
29 USE cp_output_handling, ONLY: cp_p_file,&
30 cp_print_key_finished_output,&
31 cp_print_key_should_output,&
32 cp_print_key_unit_nr
33 USE cp_result_methods, ONLY: cp_results_erase,&
34 put_results
35 USE cp_result_types, ONLY: cp_result_type
36 USE dbcsr_api, ONLY: dbcsr_get_block_p,&
37 dbcsr_p_type
38 USE input_section_types, ONLY: section_get_ival,&
39 section_vals_get,&
40 section_vals_get_subs_vals,&
41 section_vals_type,&
42 section_vals_val_get
43 USE kinds, ONLY: default_string_length,&
44 dp
45 USE mathconstants, ONLY: twopi
46 USE message_passing, ONLY: mp_para_env_type
47 USE moments_utils, ONLY: get_reference_point
48 USE orbital_pointers, ONLY: coset,&
49 ncoset
50 USE particle_list_types, ONLY: particle_list_type
51 USE particle_types, ONLY: particle_type
52 USE physcon, ONLY: debye
53 USE qs_environment_types, ONLY: get_qs_env,&
54 qs_environment_type
55 USE qs_kind_types, ONLY: get_qs_kind,&
56 qs_kind_type
57 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
58 USE qs_ks_types, ONLY: qs_ks_did_change
59 USE qs_rho_types, ONLY: qs_rho_get,&
60 qs_rho_type
61 USE qs_scf_output, ONLY: qs_scf_write_mos
62 USE qs_scf_types, ONLY: qs_scf_env_type
63 USE qs_subsys_types, ONLY: qs_subsys_get,&
64 qs_subsys_type
65 USE semi_empirical_types, ONLY: get_se_param,&
66 semi_empirical_type
67#include "./base/base_uses.f90"
68
69 IMPLICIT NONE
70 PRIVATE
71
72 ! Global parameters
73 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_se'
74 PUBLIC :: scf_post_calculation_se
75
76CONTAINS
77
78! **************************************************************************************************
79!> \brief collects possible post - scf calculations and prints info / computes properties.
80!> specific for Semi-empirical calculations
81!> \param qs_env the qs_env in which the qs_env lives
82!> \par History
83!> 07.2008 created [tlaino] - Split from qs_scf_post (general)
84!> \author tlaino
85!> \note
86!> this function changes mo_eigenvectors and mo_eigenvalues, depending on the print keys.
87!> In particular, MO_CUBES causes the MOs to be rotated to make them eigenstates of the KS
88!> matrix, and mo_eigenvalues is updated accordingly. This can, for unconverged wavefunctions,
89!> change afterwards slightly the forces (hence small numerical differences between MD
90!> with and without the debug print level). Ideally this should not happen...
91! **************************************************************************************************
92 SUBROUTINE scf_post_calculation_se(qs_env)
93
94 TYPE(qs_environment_type), POINTER :: qs_env
95
96 CHARACTER(len=*), PARAMETER :: routinen = 'scf_post_calculation_se'
97
98 INTEGER :: handle, output_unit
99 LOGICAL :: explicit, my_localized_wfn
100 TYPE(cp_logger_type), POINTER :: logger
101 TYPE(mp_para_env_type), POINTER :: para_env
102 TYPE(particle_list_type), POINTER :: particles
103 TYPE(qs_rho_type), POINTER :: rho
104 TYPE(qs_subsys_type), POINTER :: subsys
105 TYPE(section_vals_type), POINTER :: input, print_key, wfn_mix_section
106
107 CALL timeset(routinen, handle)
108
109 ! Writes the data that is already available in qs_env
110 CALL write_available_results(qs_env)
111
112 my_localized_wfn = .false.
113 NULLIFY (rho, subsys, particles, input, print_key, para_env)
114
115 logger => cp_get_default_logger()
116 output_unit = cp_logger_get_default_io_unit(logger)
117
118 cpassert(ASSOCIATED(qs_env))
119 ! Here we start with data that needs a postprocessing...
120 CALL get_qs_env(qs_env, &
121 rho=rho, &
122 input=input, &
123 subsys=subsys, &
124 para_env=para_env)
125 CALL qs_subsys_get(subsys, particles=particles)
126
127 ! Compute Atomic Charges
128 CALL qs_scf_post_charges(input, logger, qs_env, rho, para_env)
129
130 ! Moments of charge distribution
131 CALL qs_scf_post_moments(input, logger, qs_env)
132
133 ! MO_CUBES
134 print_key => section_vals_get_subs_vals(section_vals=input, &
135 subsection_name="DFT%PRINT%MO_CUBES")
136 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
137 cpwarn("Printing of MO cube files not implemented for Semi-Empirical method.")
138 END IF
139
140 ! STM
141 print_key => section_vals_get_subs_vals(section_vals=input, &
142 subsection_name="DFT%PRINT%STM")
143 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
144 cpwarn("STM not implemented for Semi-Empirical method.")
145 END IF
146
147 ! DFT+U
148 print_key => section_vals_get_subs_vals(section_vals=input, &
149 subsection_name="DFT%PRINT%PLUS_U")
150 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
151 cpwarn("DFT+U not available for Semi-Empirical method.")
152 END IF
153
154 ! Kinetic Energy
155 print_key => section_vals_get_subs_vals(section_vals=input, &
156 subsection_name="DFT%PRINT%KINETIC_ENERGY")
157 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
158 cpwarn("Kinetic energy not available for Semi-Empirical method.")
159 END IF
160
161 ! Wavefunction mixing
162 wfn_mix_section => section_vals_get_subs_vals(input, "DFT%PRINT%WFN_MIX")
163 CALL section_vals_get(wfn_mix_section, explicit=explicit)
164 IF (explicit .AND. .NOT. qs_env%run_rtp) THEN
165 cpwarn("Wavefunction mixing not implemented for Semi-Empirical method.")
166 END IF
167
168 ! Print coherent X-ray diffraction spectrum
169 print_key => section_vals_get_subs_vals(section_vals=input, &
170 subsection_name="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
171 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
172 cpwarn("XRAY_DIFFRACTION_SPECTRUM not implemented for Semi-Empirical calculations!!")
173 END IF
174
175 ! Calculation of Electric Field Gradients
176 print_key => section_vals_get_subs_vals(section_vals=input, &
177 subsection_name="DFT%PRINT%ELECTRIC_FIELD_GRADIENT")
178 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
179 cpwarn("ELECTRIC_FIELD_GRADIENT not implemented for Semi-Empirical calculations!!")
180 END IF
181
182 ! Calculation of EPR Hyperfine Coupling Tensors
183 print_key => section_vals_get_subs_vals(section_vals=input, &
184 subsection_name="DFT%PRINT%HYPERFINE_COUPLING_TENSOR")
185 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
186 cp_p_file)) THEN
187 cpwarn("HYPERFINE_COUPLING_TENSOR not implemented for Semi-Empirical calculations!!")
188 END IF
189
190 CALL timestop(handle)
191
192 END SUBROUTINE scf_post_calculation_se
193
194! **************************************************************************************************
195!> \brief Computes and prints electric dipole moments
196!> We use the approximation for NDDO from
197!> Pople and Beveridge, Approximate Molecular Orbital Theory,
198!> Mc Graw Hill 1970
199!> mu = \sum_A [ Q_A * R_a + Tr(P_A*D_A) ]
200!> \param input ...
201!> \param logger ...
202!> \param qs_env the qs_env in which the qs_env lives
203! **************************************************************************************************
204 SUBROUTINE qs_scf_post_moments(input, logger, qs_env)
205 TYPE(section_vals_type), POINTER :: input
206 TYPE(cp_logger_type), POINTER :: logger
207 TYPE(qs_environment_type), POINTER :: qs_env
208
209 CHARACTER(LEN=default_string_length) :: description, dipole_type
210 COMPLEX(KIND=dp) :: dzeta, zeta
211 COMPLEX(KIND=dp), DIMENSION(3) :: dggamma, dzphase, ggamma, zphase
212 INTEGER :: i, iat, iatom, ikind, ix, j, nat, natom, &
213 natorb, nkind, nspin, reference, &
214 unit_nr
215 LOGICAL :: do_berry, found
216 REAL(kind=dp) :: charge_tot, ci(3), dci(3), dipole(3), dipole_deriv(3), drcc(3), dria(3), &
217 dtheta, gvec(3), q, rcc(3), ria(3), tcharge(2), theta, tmp(3), via(3), zeff
218 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ncharge
219 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: mom
220 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
221 REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock
222 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
223 TYPE(cell_type), POINTER :: cell
224 TYPE(cp_result_type), POINTER :: results
225 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p
226 TYPE(dft_control_type), POINTER :: dft_control
227 TYPE(gto_basis_set_type), POINTER :: basis_set
228 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
229 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
230 TYPE(qs_rho_type), POINTER :: rho
231 TYPE(section_vals_type), POINTER :: print_key
232 TYPE(semi_empirical_type), POINTER :: se_kind
233
234 NULLIFY (results)
235 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MOMENTS")
236 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
237 ! Dipole Moments
238 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MOMENTS", &
239 extension=".data", middle_name="se_dipole", log_filename=.false.)
240
241 ! Reference point
242 reference = section_get_ival(print_key, keyword_name="REFERENCE")
243 NULLIFY (ref_point)
244 description = '[DIPOLE]'
245 CALL section_vals_val_get(print_key, "REF_POINT", r_vals=ref_point)
246 CALL section_vals_val_get(print_key, "PERIODIC", l_val=do_berry)
247 CALL get_reference_point(rcc, drcc, qs_env=qs_env, reference=reference, &
248 ref_point=ref_point)
249 !
250 NULLIFY (particle_set)
251 CALL get_qs_env(qs_env=qs_env, &
252 rho=rho, &
253 cell=cell, &
254 atomic_kind_set=atomic_kind_set, &
255 natom=natom, &
256 qs_kind_set=qs_kind_set, &
257 particle_set=particle_set, &
258 results=results, &
259 dft_control=dft_control)
260
261 CALL qs_rho_get(rho, rho_ao=matrix_p)
262 nspin = SIZE(matrix_p)
263 nkind = SIZE(atomic_kind_set)
264 ! net charges
265 ALLOCATE (ncharge(natom))
266 ncharge = 0.0_dp
267 DO ikind = 1, nkind
268 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
269 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind)
270 CALL get_se_param(se_kind, zeff=zeff, natorb=natorb)
271 DO iatom = 1, nat
272 iat = atomic_kind_set(ikind)%atom_list(iatom)
273 tcharge = 0.0_dp
274 DO i = 1, nspin
275 CALL dbcsr_get_block_p(matrix=matrix_p(i)%matrix, row=iat, col=iat, &
276 block=pblock, found=found)
277 IF (found) THEN
278 DO j = 1, natorb
279 tcharge(i) = tcharge(i) + pblock(j, j)
280 END DO
281 END IF
282 END DO
283 ncharge(iat) = zeff - sum(tcharge)
284 END DO
285 END DO
286 ! Contributions from net atomic charges
287 ! Dipole deriv will be the derivative of the Dipole(dM/dt=\sum e_j v_j)
288 dipole_deriv = 0.0_dp
289 dipole = 0.0_dp
290 IF (do_berry) THEN
291 dipole_type = "periodic (Berry phase)"
292 rcc = pbc(rcc, cell)
293 charge_tot = 0._dp
294 charge_tot = sum(ncharge)
295 ria = twopi*matmul(cell%h_inv, rcc)
296 zphase = cmplx(cos(ria), sin(ria), dp)**charge_tot
297
298 dria = twopi*matmul(cell%h_inv, drcc)
299 dzphase = charge_tot*cmplx(-sin(ria), cos(ria), dp)**(charge_tot - 1.0_dp)*dria
300
301 ggamma = cmplx(1.0_dp, 0.0_dp, kind=dp)
302 dggamma = cmplx(0.0_dp, 0.0_dp, kind=dp)
303 DO ikind = 1, SIZE(atomic_kind_set)
304 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
305 DO i = 1, nat
306 iat = atomic_kind_set(ikind)%atom_list(i)
307 ria = particle_set(iat)%r(:)
308 ria = pbc(ria, cell)
309 via = particle_set(iat)%v(:)
310 q = ncharge(iat)
311 DO j = 1, 3
312 gvec = twopi*cell%h_inv(j, :)
313 theta = sum(ria(:)*gvec(:))
314 dtheta = sum(via(:)*gvec(:))
315 zeta = cmplx(cos(theta), sin(theta), kind=dp)**(-q)
316 dzeta = -q*cmplx(-sin(theta), cos(theta), kind=dp)**(-q - 1.0_dp)*dtheta
317 dggamma(j) = dggamma(j)*zeta + ggamma(j)*dzeta
318 ggamma(j) = ggamma(j)*zeta
319 END DO
320 END DO
321 END DO
322 dggamma = dggamma*zphase + ggamma*dzphase
323 ggamma = ggamma*zphase
324 IF (all(real(ggamma, kind=dp) /= 0.0_dp)) THEN
325 tmp = aimag(ggamma)/real(ggamma, kind=dp)
326 ci = atan(tmp)
327 dci = (1.0_dp/(1.0_dp + tmp**2))* &
328 (aimag(dggamma)*real(ggamma, kind=dp) - aimag(ggamma)* &
329 REAL(dggamma, kind=dp))/(real(ggamma, kind=dp))**2
330 dipole = matmul(cell%hmat, ci)/twopi
331 dipole_deriv = matmul(cell%hmat, dci)/twopi
332 END IF
333 ELSE
334 dipole_type = "non-periodic"
335 DO i = 1, natom
336 ! no pbc(particle_set(i)%r(:),cell) so that the total dipole is the sum of the molecular dipoles
337 ria = particle_set(i)%r(:)
338 q = ncharge(i)
339 dipole = dipole - q*(ria - rcc)
340 dipole_deriv(:) = dipole_deriv(:) - q*(particle_set(i)%v(:) - drcc)
341 END DO
342 END IF
343 ! Contributions from atomic polarization
344 ! No contribution to dipole derivatives
345 DO ikind = 1, nkind
346 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
347 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set)
348 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind)
349 CALL get_se_param(se_kind, natorb=natorb)
350 ALLOCATE (mom(natorb, natorb, 3))
351 mom = 0.0_dp
352 CALL atomic_moments(mom, basis_set)
353 DO iatom = 1, nat
354 iat = atomic_kind_set(ikind)%atom_list(iatom)
355 DO i = 1, nspin
356 CALL dbcsr_get_block_p(matrix=matrix_p(i)%matrix, row=iat, col=iat, &
357 block=pblock, found=found)
358 IF (found) THEN
359 cpassert(natorb == SIZE(pblock, 1))
360 ix = coset(1, 0, 0) - 1
361 dipole(1) = dipole(1) + sum(pblock*mom(:, :, ix))
362 ix = coset(0, 1, 0) - 1
363 dipole(2) = dipole(2) + sum(pblock*mom(:, :, ix))
364 ix = coset(0, 0, 1) - 1
365 dipole(3) = dipole(3) + sum(pblock*mom(:, :, ix))
366 END IF
367 END DO
368 END DO
369 DEALLOCATE (mom)
370 END DO
371 CALL cp_results_erase(results=results, description=description)
372 CALL put_results(results=results, description=description, &
373 values=dipole(1:3))
374 IF (unit_nr > 0) THEN
375 WRITE (unit_nr, '(/,T2,A,T31,A50)') &
376 'SE_DIPOLE| Dipole type', adjustr(trim(dipole_type))
377 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
378 'SE_DIPOLE| Moment [a.u.]', dipole(1:3)
379 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
380 'SE_DIPOLE| Moment [Debye]', dipole(1:3)*debye
381 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
382 'SE_DIPOLE| Derivative [a.u.]', dipole_deriv(1:3)
383 END IF
384 CALL cp_print_key_finished_output(unit_nr, logger, print_key)
385 END IF
386
387 END SUBROUTINE qs_scf_post_moments
388
389! **************************************************************************************************
390!> \brief Computes the dipole integrals for an atom (a|x|b), a,b on atom A
391!> \param mom ...
392!> \param basis_set ...
393! **************************************************************************************************
394 SUBROUTINE atomic_moments(mom, basis_set)
395 REAL(kind=dp), DIMENSION(:, :, :) :: mom
396 TYPE(gto_basis_set_type), POINTER :: basis_set
397
398 INTEGER :: i, iset, jset, ncoa, ncob, nm, nset, &
399 sgfa, sgfb
400 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgf, nsgf
401 INTEGER, DIMENSION(:, :), POINTER :: first_sgf
402 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: work
403 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: mab
404 REAL(kind=dp), DIMENSION(3) :: rac, rbc
405 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgf, sphi, zet
406
407 rac = 0.0_dp
408 rbc = 0.0_dp
409
410 first_sgf => basis_set%first_sgf
411 la_max => basis_set%lmax
412 la_min => basis_set%lmin
413 npgf => basis_set%npgf
414 nset = basis_set%nset
415 nsgf => basis_set%nsgf_set
416 rpgf => basis_set%pgf_radius
417 sphi => basis_set%sphi
418 zet => basis_set%zet
419
420 nm = 0
421 DO iset = 1, nset
422 ncoa = npgf(iset)*ncoset(la_max(iset))
423 nm = max(nm, ncoa)
424 END DO
425 ALLOCATE (mab(nm, nm, 4), work(nm, nm))
426
427 DO iset = 1, nset
428 ncoa = npgf(iset)*ncoset(la_max(iset))
429 sgfa = first_sgf(1, iset)
430 DO jset = 1, nset
431 ncob = npgf(jset)*ncoset(la_max(jset))
432 sgfb = first_sgf(1, jset)
433 !*** Calculate the primitive integrals ***
434 CALL moment(la_max(iset), npgf(iset), zet(:, iset), rpgf(:, iset), la_min(iset), &
435 la_max(jset), npgf(jset), zet(:, jset), rpgf(:, jset), 1, rac, rbc, mab)
436 !*** Contraction step ***
437 DO i = 1, 3
438 CALL dgemm("N", "N", ncoa, nsgf(jset), ncob, 1.0_dp, mab(1, 1, i), SIZE(mab, 1), &
439 sphi(1, sgfb), SIZE(sphi, 1), 0.0_dp, work(1, 1), SIZE(work, 1))
440 CALL dgemm("T", "N", nsgf(iset), nsgf(jset), ncoa, 1.0_dp, sphi(1, sgfa), SIZE(sphi, 1), &
441 work(1, 1), SIZE(work, 1), 1.0_dp, mom(sgfa, sgfb, i), SIZE(mom, 1))
442 END DO
443 END DO
444 END DO
445 DEALLOCATE (mab, work)
446
447 END SUBROUTINE atomic_moments
448! **************************************************************************************************
449!> \brief Computes and Prints Atomic Charges with several methods
450!> \param input ...
451!> \param logger ...
452!> \param qs_env the qs_env in which the qs_env lives
453!> \param rho ...
454!> \param para_env ...
455! **************************************************************************************************
456 SUBROUTINE qs_scf_post_charges(input, logger, qs_env, rho, para_env)
457 TYPE(section_vals_type), POINTER :: input
458 TYPE(cp_logger_type), POINTER :: logger
459 TYPE(qs_environment_type), POINTER :: qs_env
460 TYPE(qs_rho_type), POINTER :: rho
461 TYPE(mp_para_env_type), POINTER :: para_env
462
463 CHARACTER(LEN=2) :: aname
464 INTEGER :: i, iat, iatom, ikind, j, nat, natom, &
465 natorb, nkind, nspin, unit_nr
466 LOGICAL :: found
467 REAL(kind=dp) :: npe, zeff
468 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: mcharge
469 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: charges
470 REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock
471 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
472 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p
473 TYPE(dft_control_type), POINTER :: dft_control
474 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
475 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
476 TYPE(section_vals_type), POINTER :: print_key
477 TYPE(semi_empirical_type), POINTER :: se_kind
478
479 NULLIFY (particle_set)
480 CALL get_qs_env(qs_env=qs_env, &
481 atomic_kind_set=atomic_kind_set, &
482 natom=natom, &
483 qs_kind_set=qs_kind_set, &
484 particle_set=particle_set, &
485 dft_control=dft_control)
486
487 ! Compute the mulliken charges
488 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MULLIKEN")
489 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
490 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MULLIKEN", extension=".mulliken", log_filename=.false.)
491 CALL qs_rho_get(rho, rho_ao=matrix_p)
492 nspin = SIZE(matrix_p)
493 npe = real(para_env%num_pe, kind=dp)
494 ALLOCATE (charges(natom, nspin), mcharge(natom))
495 charges = 0.0_dp
496 mcharge = 0.0_dp
497 ! calculate atomic charges
498 nkind = SIZE(atomic_kind_set)
499 DO ikind = 1, nkind
500 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
501 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind)
502 CALL get_se_param(se_kind, zeff=zeff, natorb=natorb)
503 DO iatom = 1, nat
504 iat = atomic_kind_set(ikind)%atom_list(iatom)
505 DO i = 1, nspin
506 CALL dbcsr_get_block_p(matrix=matrix_p(i)%matrix, row=iat, col=iat, &
507 block=pblock, found=found)
508 IF (found) THEN
509 DO j = 1, natorb
510 charges(iat, i) = charges(iat, i) + pblock(j, j)
511 END DO
512 END IF
513 END DO
514 mcharge(iat) = zeff/npe - sum(charges(iat, 1:nspin))
515 END DO
516 END DO
517 !
518 CALL para_env%sum(charges)
519 CALL para_env%sum(mcharge)
520 !
521 IF (unit_nr > 0) THEN
522 WRITE (unit=unit_nr, fmt="(/,/,T2,A)") "POPULATION ANALYSIS"
523 IF (nspin == 1) THEN
524 WRITE (unit=unit_nr, fmt="(/,T2,A,T70,A)") &
525 " # Atom Element Kind Atomic population", " Net charge"
526 DO ikind = 1, nkind
527 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
528 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind, element_symbol=aname)
529 DO iatom = 1, nat
530 iat = atomic_kind_set(ikind)%atom_list(iatom)
531 WRITE (unit=unit_nr, &
532 fmt="(T2,I7,6X,A2,3X,I6,T39,F12.6,T69,F12.6)") &
533 iat, aname, ikind, charges(iat, 1), mcharge(iat)
534 END DO
535 END DO
536 WRITE (unit=unit_nr, &
537 fmt="(T2,A,T39,F12.6,T69,F12.6,/)") &
538 "# Total charge", sum(charges(:, 1)), sum(mcharge(:))
539 ELSE
540 WRITE (unit=unit_nr, fmt="(/,T2,A)") &
541 "# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment"
542 DO ikind = 1, nkind
543 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
544 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind, element_symbol=aname)
545 DO iatom = 1, nat
546 iat = atomic_kind_set(ikind)%atom_list(iatom)
547 WRITE (unit=unit_nr, &
548 fmt="(T2,I6,5X,A2,2X,I6,T29,4(1X,F12.6))") &
549 iat, aname, ikind, charges(iat, 1:2), mcharge(iat), charges(iat, 1) - charges(iat, 2)
550 END DO
551 END DO
552 WRITE (unit=unit_nr, &
553 fmt="(T2,A,T29,4(1X,F12.6),/)") &
554 "# Total charge and spin", sum(charges(:, 1)), sum(charges(:, 2)), sum(mcharge(:))
555 END IF
556 END IF
557
558 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
559
560 DEALLOCATE (charges, mcharge)
561 END IF
562
563 ! Compute the Lowdin charges
564 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%LOWDIN")
565 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
566 cpwarn("Lowdin charges not available for semi-empirical calculations!")
567 END IF
568
569 ! Hirshfeld charges
570 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%HIRSHFELD")
571 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
572 cpwarn("Hirshfeld charges not available for semi-empirical calculations!")
573 END IF
574
575 ! MAO
576 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MAO_ANALYSIS")
577 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
578 cpwarn("MAO analysis not available for semi-empirical calculations!")
579 END IF
580
581 ! ED
582 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
583 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
584 cpwarn("ED analysis not available for semi-empirical calculations!")
585 END IF
586
587 END SUBROUTINE qs_scf_post_charges
588
589! **************************************************************************************************
590!> \brief Write QS results always available (if switched on through the print_keys)
591!> \param qs_env the qs_env in which the qs_env lives
592! **************************************************************************************************
593 SUBROUTINE write_available_results(qs_env)
594 TYPE(qs_environment_type), POINTER :: qs_env
595
596 CHARACTER(len=*), PARAMETER :: routinen = 'write_available_results'
597
598 INTEGER :: after, handle, ispin, iw, output_unit
599 LOGICAL :: omit_headers
600 TYPE(cp_logger_type), POINTER :: logger
601 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, rho_ao
602 TYPE(dft_control_type), POINTER :: dft_control
603 TYPE(mp_para_env_type), POINTER :: para_env
604 TYPE(particle_list_type), POINTER :: particles
605 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
606 TYPE(qs_rho_type), POINTER :: rho
607 TYPE(qs_scf_env_type), POINTER :: scf_env
608 TYPE(qs_subsys_type), POINTER :: subsys
609 TYPE(section_vals_type), POINTER :: dft_section, input
610
611 CALL timeset(routinen, handle)
612 NULLIFY (dft_control, particle_set, rho, ks_rmpv, dft_section, input, &
613 particles, subsys, para_env, rho_ao)
614 logger => cp_get_default_logger()
615 output_unit = cp_logger_get_default_io_unit(logger)
616
617 cpassert(ASSOCIATED(qs_env))
618 CALL get_qs_env(qs_env, &
619 dft_control=dft_control, &
620 particle_set=particle_set, &
621 rho=rho, &
622 matrix_ks=ks_rmpv, &
623 input=input, &
624 subsys=subsys, &
625 scf_env=scf_env, &
626 para_env=para_env)
627 CALL qs_subsys_get(subsys, particles=particles)
628 CALL qs_rho_get(rho, rho_ao=rho_ao)
629
630 ! Print MO information if requested
631 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.true.)
632
633 ! Aat the end of SCF printout the projected DOS for each atomic kind
634 dft_section => section_vals_get_subs_vals(input, "DFT")
635 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%PDOS") &
636 , cp_p_file)) THEN
637 cpwarn("PDOS not implemented for Semi-Empirical calculations!!")
638 END IF
639
640 ! Print the total density (electronic + core charge)
641 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
642 "DFT%PRINT%TOT_DENSITY_CUBE"), cp_p_file)) THEN
643 cpwarn("TOT_DENSITY_CUBE not implemented for Semi-Empirical calculations!!")
644 END IF
645
646 ! Write cube file with electron density
647 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
648 "DFT%PRINT%E_DENSITY_CUBE"), cp_p_file)) THEN
649 cpwarn("E_DENSITY_CUBE not implemented for Semi-Empirical calculations!!")
650 END IF ! print key
651
652 ! Write cube file with EFIELD
653 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
654 "DFT%PRINT%EFIELD_CUBE"), cp_p_file)) THEN
655 cpwarn("EFIELD_CUBE not implemented for Semi-Empirical calculations!!")
656 END IF ! print key
657
658 ! Write cube file with ELF
659 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
660 "DFT%PRINT%ELF_CUBE"), cp_p_file)) THEN
661 cpwarn("ELF function not implemented for Semi-Empirical calculations!!")
662 END IF ! print key
663
664 ! Print the hartree potential
665 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
666 "DFT%PRINT%V_HARTREE_CUBE"), cp_p_file)) THEN
667 cpwarn("V_HARTREE_CUBE not implemented for Semi-Empirical calculations!!")
668 END IF
669
670 ! Print the XC potential
671 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
672 "DFT%PRINT%V_XC_CUBE"), cp_p_file)) THEN
673 cpwarn("V_XC_CUBE not available for Semi-Empirical calculations!!")
674 END IF
675
676 ! Write the density matrix
677 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
678 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
679 "DFT%PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
680 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/DENSITY", &
681 extension=".Log")
682 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
683 after = min(max(after, 1), 16)
684 DO ispin = 1, dft_control%nspins
685 CALL cp_dbcsr_write_sparse_matrix(rho_ao(ispin)%matrix, 4, after, qs_env, &
686 para_env, output_unit=iw, omit_headers=omit_headers)
687 END DO
688 CALL cp_print_key_finished_output(iw, logger, input, &
689 "DFT%PRINT%AO_MATRICES/DENSITY")
690 END IF
691
692 ! The Kohn-Sham matrix itself
693 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
694 "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
695 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., just_energy=.false.)
696 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
697 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
698 extension=".Log")
699 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
700 after = min(max(after, 1), 16)
701 CALL cp_dbcsr_write_sparse_matrix(ks_rmpv(1)%matrix, 4, after, qs_env, &
702 para_env, output_unit=iw, omit_headers=omit_headers)
703 CALL cp_print_key_finished_output(iw, logger, input, &
704 "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
705 END IF
706
707 CALL timestop(handle)
708
709 END SUBROUTINE write_available_results
710
711END MODULE qs_scf_post_se
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition grid_cpu_task_list.c:195
cell_types::pbc
Definition cell_types.F:92
cp_result_methods::put_results
Definition cp_result_methods.F:39
ai_moments
Calculation of the moment integrals over Cartesian Gaussian-type functions.
Definition ai_moments.F:17
ai_moments::moment
subroutine, public moment(la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lc_max, rac, rbc, mab)
...
Definition ai_moments.F:986
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers)
...
Definition cp_dbcsr_output.F:163
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_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
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
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_methods::cp_results_erase
subroutine, public cp_results_erase(results, description, nval)
erase a part of result_list
Definition cp_result_methods.F:362
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
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_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:973
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:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
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:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
moments_utils
Calculates the moment integrals <a|r^m|b>
Definition moments_utils.F:15
moments_utils::get_reference_point
subroutine, public get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref_point, ifirst, ilast)
...
Definition moments_utils.F:61
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
orbital_pointers::coset
integer, dimension(:, :, :), allocatable, public coset
Definition orbital_pointers.F:45
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::debye
real(kind=dp), parameter, public debye
Definition physcon.F:201
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_nonbond, sab_almo, sab_kp, sab_kp_nosym, 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, ecoul_1c, rho0_s_rs, rho0_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1057
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:919
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_output
Definition qs_scf_output.F:8
qs_scf_output::qs_scf_write_mos
subroutine, public qs_scf_write_mos(qs_env, scf_env, final_mos)
Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
Definition qs_scf_output.F:178
qs_scf_post_se
Does all kind of post scf calculations for semi-empirical.
Definition qs_scf_post_se.F:16
qs_scf_post_se::scf_post_calculation_se
subroutine, public scf_post_calculation_se(qs_env)
collects possible post - scf calculations and prints info / computes properties. specific for Semi-em...
Definition qs_scf_post_se.F:93
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::get_se_param
subroutine, public get_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, acoul, nr, de, ass, asp, app, hsp, gsd, gpd, gdd, ppddg, dpddg, ngauss)
Get info from the semi-empirical type.
Definition semi_empirical_types.F:363
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:71
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_control_types::dft_control_type
Definition cp_control_types.F:559
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
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:95
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
semi_empirical_types::semi_empirical_type
Semi-empirical type.
Definition semi_empirical_types.F:57