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mao_methods.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 Calculate MAO's and analyze wavefunctions
10 !> \par History
11 !> 03.2016 created [JGH]
12 !> 12.2016 split into four modules [JGH]
13 !> \author JGH
14 ! **************************************************************************************************
15 MODULE mao_methods
16  USE atomic_kind_types, ONLY: get_atomic_kind
17  USE basis_set_container_types, ONLY: add_basis_set_to_container
18  USE basis_set_types, ONLY: create_primitive_basis_set,&
19  get_gto_basis_set,&
20  gto_basis_set_p_type,&
21  gto_basis_set_type,&
22  write_gto_basis_set
23  USE cp_control_types, ONLY: dft_control_type
24  USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
25  USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
26  cp_dbcsr_plus_fm_fm_t,&
27  dbcsr_allocate_matrix_set
28  USE cp_fm_diag, ONLY: cp_fm_geeig
29  USE cp_fm_struct, ONLY: cp_fm_struct_create,&
30  cp_fm_struct_release,&
31  cp_fm_struct_type
32  USE cp_fm_types, ONLY: cp_fm_create,&
33  cp_fm_release,&
34  cp_fm_type
35  USE dbcsr_api, ONLY: &
36  dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_dot, dbcsr_get_block_p, &
37  dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
38  dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &
39  dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_set, dbcsr_type, &
40  dbcsr_type_no_symmetry
41  USE input_constants, ONLY: mao_basis_ext,&
42  mao_basis_orb,&
43  mao_basis_prim
44  USE iterate_matrix, ONLY: invert_hotelling
45  USE kinds, ONLY: dp
46  USE kpoint_methods, ONLY: rskp_transform
47  USE kpoint_types, ONLY: get_kpoint_info,&
48  kpoint_type
49  USE lapack, ONLY: lapack_ssyev,&
50  lapack_ssygv
51  USE message_passing, ONLY: mp_comm_type,&
52  mp_para_env_type
53  USE particle_types, ONLY: particle_type
54  USE qs_environment_types, ONLY: get_qs_env,&
55  qs_environment_type
56  USE qs_interactions, ONLY: init_interaction_radii_orb_basis
57  USE qs_kind_types, ONLY: get_qs_kind,&
58  qs_kind_type
59  USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
60 #include "./base/base_uses.f90"
61 
62  IMPLICIT NONE
63  PRIVATE
64 
65  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mao_methods'
66 
67  TYPE mblocks
68  INTEGER :: n, ma
69  REAL(KIND=dp), DIMENSION(:, :), POINTER :: mat
70  REAL(KIND=dp), DIMENSION(:), POINTER :: eig
71  END TYPE mblocks
72 
73  PUBLIC :: mao_initialization, mao_function, mao_function_gradient, mao_orthogonalization, &
74  mao_project_gradient, mao_scalar_product, mao_build_q, mao_basis_analysis, &
75  mao_reference_basis, calculate_p_gamma
76 
77 ! **************************************************************************************************
78 
79 CONTAINS
80 
81 ! **************************************************************************************************
82 !> \brief ...
83 !> \param mao_coef ...
84 !> \param pmat ...
85 !> \param smat ...
86 !> \param eps1 ...
87 !> \param iolevel ...
88 !> \param iw ...
89 ! **************************************************************************************************
90  SUBROUTINE mao_initialization(mao_coef, pmat, smat, eps1, iolevel, iw)
91  TYPE(dbcsr_type) :: mao_coef, pmat, smat
92  REAL(kind=dp), INTENT(IN) :: eps1
93  INTEGER, INTENT(IN) :: iolevel, iw
94 
95  INTEGER :: group_handle, i, iatom, info, jatom, &
96  lwork, m, n, nblk
97  INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, mao_blk, row_blk, &
98  row_blk_sizes
99  LOGICAL :: found
100  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: w, work
101  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: amat, bmat
102  REAL(kind=dp), DIMENSION(:, :), POINTER :: cblock, pblock, sblock
103  TYPE(dbcsr_distribution_type) :: dbcsr_dist
104  TYPE(dbcsr_iterator_type) :: dbcsr_iter
105  TYPE(mblocks), ALLOCATABLE, DIMENSION(:) :: mbl
106  TYPE(mp_comm_type) :: group
107 
108  CALL dbcsr_get_info(mao_coef, nblkrows_total=nblk)
109  ALLOCATE (mbl(nblk))
110  DO i = 1, nblk
111  NULLIFY (mbl(i)%mat, mbl(i)%eig)
112  END DO
113 
114  CALL dbcsr_iterator_start(dbcsr_iter, mao_coef)
115  DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter))
116  CALL dbcsr_iterator_next_block(dbcsr_iter, iatom, jatom, cblock)
117  cpassert(iatom == jatom)
118  m = SIZE(cblock, 2)
119  NULLIFY (pblock, sblock)
120  CALL dbcsr_get_block_p(matrix=pmat, row=iatom, col=jatom, block=pblock, found=found)
121  cpassert(found)
122  CALL dbcsr_get_block_p(matrix=smat, row=iatom, col=jatom, block=sblock, found=found)
123  cpassert(found)
124  n = SIZE(sblock, 1)
125  lwork = max(n*n, 100)
126  ALLOCATE (amat(n, n), bmat(n, n), w(n), work(lwork))
127  amat(1:n, 1:n) = pblock(1:n, 1:n)
128  bmat(1:n, 1:n) = sblock(1:n, 1:n)
129  info = 0
130  CALL lapack_ssygv(1, "V", "U", n, amat, n, bmat, n, w, work, lwork, info)
131  cpassert(info == 0)
132  ALLOCATE (mbl(iatom)%mat(n, n), mbl(iatom)%eig(n))
133  mbl(iatom)%n = n
134  mbl(iatom)%ma = m
135  DO i = 1, n
136  mbl(iatom)%eig(i) = w(n - i + 1)
137  mbl(iatom)%mat(1:n, i) = amat(1:n, n - i + 1)
138  END DO
139  cblock(1:n, 1:m) = amat(1:n, n:n - m + 1:-1)
140  DEALLOCATE (amat, bmat, w, work)
141  END DO
142  CALL dbcsr_iterator_stop(dbcsr_iter)
143 
144  IF (eps1 < 10.0_dp) THEN
145  CALL dbcsr_get_info(mao_coef, row_blk_size=row_blk_sizes, group=group_handle)
146  CALL group%set_handle(group_handle)
147  ALLOCATE (row_blk(nblk), mao_blk(nblk))
148  mao_blk = 0
149  row_blk = row_blk_sizes
150  DO iatom = 1, nblk
151  IF (ASSOCIATED(mbl(iatom)%mat)) THEN
152  n = mbl(iatom)%n
153  m = 0
154  DO i = 1, n
155  IF (mbl(iatom)%eig(i) < eps1) EXIT
156  m = i
157  END DO
158  m = max(m, mbl(iatom)%ma)
159  mbl(iatom)%ma = m
160  mao_blk(iatom) = m
161  END IF
162  END DO
163  CALL group%sum(mao_blk)
164  CALL dbcsr_get_info(mao_coef, distribution=dbcsr_dist)
165  CALL dbcsr_release(mao_coef)
166  CALL dbcsr_create(mao_coef, name="MAO_COEF", dist=dbcsr_dist, &
167  matrix_type=dbcsr_type_no_symmetry, row_blk_size=row_blk, &
168  col_blk_size=mao_blk, nze=0)
169  CALL dbcsr_reserve_diag_blocks(matrix=mao_coef)
170  DEALLOCATE (mao_blk, row_blk)
171  !
172  CALL dbcsr_iterator_start(dbcsr_iter, mao_coef)
173  DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter))
174  CALL dbcsr_iterator_next_block(dbcsr_iter, iatom, jatom, cblock)
175  cpassert(iatom == jatom)
176  n = SIZE(cblock, 1)
177  m = SIZE(cblock, 2)
178  cpassert(n == mbl(iatom)%n .AND. m == mbl(iatom)%ma)
179  cblock(1:n, 1:m) = mbl(iatom)%mat(1:n, 1:m)
180  END DO
181  CALL dbcsr_iterator_stop(dbcsr_iter)
182  !
183  END IF
184 
185  IF (iolevel > 2) THEN
186  CALL dbcsr_get_info(mao_coef, col_blk_size=col_blk_sizes, &
187  row_blk_size=row_blk_sizes, group=group_handle)
188  CALL group%set_handle(group_handle)
189  DO iatom = 1, nblk
190  n = row_blk_sizes(iatom)
191  m = col_blk_sizes(iatom)
192  ALLOCATE (w(n))
193  w(1:n) = 0._dp
194  IF (ASSOCIATED(mbl(iatom)%mat)) THEN
195  w(1:n) = mbl(iatom)%eig(1:n)
196  END IF
197  CALL group%sum(w)
198  IF (iw > 0) THEN
199  WRITE (iw, '(A,i2,20F8.4)', advance="NO") " Spectrum/Gap ", iatom, w(1:m)
200  WRITE (iw, '(A,F8.4)') " || ", w(m + 1)
201  END IF
202  DEALLOCATE (w)
203  END DO
204  END IF
205 
206  CALL mao_orthogonalization(mao_coef, smat)
207 
208  DO i = 1, nblk
209  IF (ASSOCIATED(mbl(i)%mat)) THEN
210  DEALLOCATE (mbl(i)%mat)
211  END IF
212  IF (ASSOCIATED(mbl(i)%eig)) THEN
213  DEALLOCATE (mbl(i)%eig)
214  END IF
215  END DO
216  DEALLOCATE (mbl)
217 
218  END SUBROUTINE mao_initialization
219 
220 ! **************************************************************************************************
221 !> \brief ...
222 !> \param mao_coef ...
223 !> \param fval ...
224 !> \param qmat ...
225 !> \param smat ...
226 !> \param binv ...
227 !> \param reuse ...
228 ! **************************************************************************************************
229  SUBROUTINE mao_function(mao_coef, fval, qmat, smat, binv, reuse)
230  TYPE(dbcsr_type) :: mao_coef
231  REAL(kind=dp), INTENT(OUT) :: fval
232  TYPE(dbcsr_type) :: qmat, smat, binv
233  LOGICAL, INTENT(IN) :: reuse
234 
235  REAL(kind=dp) :: convergence, threshold
236  TYPE(dbcsr_type) :: bmat, scmat, tmat
237 
238  threshold = 1.e-8_dp
239  convergence = 1.e-6_dp
240  ! temp matrices
241  CALL dbcsr_create(scmat, template=mao_coef)
242  CALL dbcsr_create(bmat, template=binv)
243  CALL dbcsr_create(tmat, template=qmat)
244  ! calculate B=C(T)*S*C matrix, S=(MAO,MAO) overlap
245  CALL dbcsr_multiply("N", "N", 1.0_dp, smat, mao_coef, 0.0_dp, scmat)
246  CALL dbcsr_multiply("T", "N", 1.0_dp, mao_coef, scmat, 0.0_dp, bmat)
247  ! calculate inverse of B
248  CALL invert_hotelling(binv, bmat, threshold, use_inv_as_guess=reuse, &
249  norm_convergence=convergence, silent=.true.)
250  ! calculate Binv*C and T=C(T)*Binv*C
251  CALL dbcsr_multiply("N", "N", 1.0_dp, mao_coef, binv, 0.0_dp, scmat)
252  CALL dbcsr_multiply("N", "T", 1.0_dp, scmat, mao_coef, 0.0_dp, tmat)
253  ! function = Tr(Q*T)
254  CALL dbcsr_dot(qmat, tmat, fval)
255  ! free temp matrices
256  CALL dbcsr_release(scmat)
257  CALL dbcsr_release(bmat)
258  CALL dbcsr_release(tmat)
259 
260  END SUBROUTINE mao_function
261 
262 ! **************************************************************************************************
263 !> \brief ...
264 !> \param mao_coef ...
265 !> \param fval ...
266 !> \param mao_grad ...
267 !> \param qmat ...
268 !> \param smat ...
269 !> \param binv ...
270 !> \param reuse ...
271 ! **************************************************************************************************
272  SUBROUTINE mao_function_gradient(mao_coef, fval, mao_grad, qmat, smat, binv, reuse)
273  TYPE(dbcsr_type) :: mao_coef
274  REAL(kind=dp), INTENT(OUT) :: fval
275  TYPE(dbcsr_type) :: mao_grad, qmat, smat, binv
276  LOGICAL, INTENT(IN) :: reuse
277 
278  REAL(kind=dp) :: convergence, threshold
279  TYPE(dbcsr_type) :: bmat, scmat, t2mat, tmat
280 
281  threshold = 1.e-8_dp
282  convergence = 1.e-6_dp
283  ! temp matrices
284  CALL dbcsr_create(scmat, template=mao_coef)
285  CALL dbcsr_create(bmat, template=binv)
286  CALL dbcsr_create(tmat, template=qmat)
287  CALL dbcsr_create(t2mat, template=scmat)
288  ! calculate B=C(T)*S*C matrix, S=(MAO,MAO) overlap
289  CALL dbcsr_multiply("N", "N", 1.0_dp, smat, mao_coef, 0.0_dp, scmat)
290  CALL dbcsr_multiply("T", "N", 1.0_dp, mao_coef, scmat, 0.0_dp, bmat)
291  ! calculate inverse of B
292  CALL invert_hotelling(binv, bmat, threshold, use_inv_as_guess=reuse, &
293  norm_convergence=convergence, silent=.true.)
294  ! calculate R=C*Binv and T=C*Binv*C(T)=R*C(T)
295  CALL dbcsr_multiply("N", "N", 1.0_dp, mao_coef, binv, 0.0_dp, scmat)
296  CALL dbcsr_multiply("N", "T", 1.0_dp, scmat, mao_coef, 0.0_dp, tmat)
297  ! function = Tr(Q*T)
298  CALL dbcsr_dot(qmat, tmat, fval)
299  ! Gradient part 1: g = 2*Q*C*Binv = 2*Q*R
300  CALL dbcsr_multiply("N", "N", 2.0_dp, qmat, scmat, 0.0_dp, mao_grad, &
301  retain_sparsity=.true.)
302  ! Gradient part 2: g = -2*S*T*X; X = Q*R
303  CALL dbcsr_multiply("N", "N", 1.0_dp, qmat, scmat, 0.0_dp, t2mat)
304  CALL dbcsr_multiply("N", "N", 1.0_dp, tmat, t2mat, 0.0_dp, scmat)
305  CALL dbcsr_multiply("N", "N", -2.0_dp, smat, scmat, 1.0_dp, mao_grad, &
306  retain_sparsity=.true.)
307  ! free temp matrices
308  CALL dbcsr_release(scmat)
309  CALL dbcsr_release(bmat)
310  CALL dbcsr_release(tmat)
311  CALL dbcsr_release(t2mat)
312 
313  CALL mao_project_gradient(mao_coef, mao_grad, smat)
314 
315  END SUBROUTINE mao_function_gradient
316 
317 ! **************************************************************************************************
318 !> \brief ...
319 !> \param mao_coef ...
320 !> \param smat ...
321 ! **************************************************************************************************
322  SUBROUTINE mao_orthogonalization(mao_coef, smat)
323  TYPE(dbcsr_type) :: mao_coef, smat
324 
325  INTEGER :: i, iatom, info, jatom, lwork, m, n
326  LOGICAL :: found
327  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: w, work
328  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: amat, bmat
329  REAL(kind=dp), DIMENSION(:, :), POINTER :: cblock, sblock
330  TYPE(dbcsr_iterator_type) :: dbcsr_iter
331 
332  CALL dbcsr_iterator_start(dbcsr_iter, mao_coef)
333  DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter))
334  CALL dbcsr_iterator_next_block(dbcsr_iter, iatom, jatom, cblock)
335  cpassert(iatom == jatom)
336  m = SIZE(cblock, 2)
337  n = SIZE(cblock, 1)
338  NULLIFY (sblock)
339  CALL dbcsr_get_block_p(matrix=smat, row=iatom, col=jatom, block=sblock, found=found)
340  cpassert(found)
341  lwork = max(n*n, 100)
342  ALLOCATE (amat(n, m), bmat(m, m), w(m), work(lwork))
343  amat(1:n, 1:m) = matmul(sblock(1:n, 1:n), cblock(1:n, 1:m))
344  bmat(1:m, 1:m) = matmul(transpose(cblock(1:n, 1:m)), amat(1:n, 1:m))
345  info = 0
346  CALL lapack_ssyev("V", "U", m, bmat, m, w, work, lwork, info)
347  cpassert(info == 0)
348  cpassert(all(w > 0.0_dp))
349  w = 1.0_dp/sqrt(w)
350  DO i = 1, m
351  amat(1:m, i) = bmat(1:m, i)*w(i)
352  END DO
353  bmat(1:m, 1:m) = matmul(amat(1:m, 1:m), transpose(bmat(1:m, 1:m)))
354  cblock(1:n, 1:m) = matmul(cblock(1:n, 1:m), bmat(1:m, 1:m))
355  DEALLOCATE (amat, bmat, w, work)
356  END DO
357  CALL dbcsr_iterator_stop(dbcsr_iter)
358 
359  END SUBROUTINE mao_orthogonalization
360 
361 ! **************************************************************************************************
362 !> \brief ...
363 !> \param mao_coef ...
364 !> \param mao_grad ...
365 !> \param smat ...
366 ! **************************************************************************************************
367  SUBROUTINE mao_project_gradient(mao_coef, mao_grad, smat)
368  TYPE(dbcsr_type) :: mao_coef, mao_grad, smat
369 
370  INTEGER :: iatom, jatom, m, n
371  LOGICAL :: found
372  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: amat
373  REAL(kind=dp), DIMENSION(:, :), POINTER :: cblock, gblock, sblock
374  TYPE(dbcsr_iterator_type) :: dbcsr_iter
375 
376  CALL dbcsr_iterator_start(dbcsr_iter, mao_coef)
377  DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter))
378  CALL dbcsr_iterator_next_block(dbcsr_iter, iatom, jatom, cblock)
379  cpassert(iatom == jatom)
380  m = SIZE(cblock, 2)
381  n = SIZE(cblock, 1)
382  NULLIFY (sblock)
383  CALL dbcsr_get_block_p(matrix=smat, row=iatom, col=jatom, block=sblock, found=found)
384  cpassert(found)
385  NULLIFY (gblock)
386  CALL dbcsr_get_block_p(matrix=mao_grad, row=iatom, col=jatom, block=gblock, found=found)
387  cpassert(found)
388  ALLOCATE (amat(m, m))
389  amat(1:m, 1:m) = matmul(transpose(cblock(1:n, 1:m)), matmul(sblock(1:n, 1:n), gblock(1:n, 1:m)))
390  gblock(1:n, 1:m) = gblock(1:n, 1:m) - matmul(cblock(1:n, 1:m), amat(1:m, 1:m))
391  DEALLOCATE (amat)
392  END DO
393  CALL dbcsr_iterator_stop(dbcsr_iter)
394 
395  END SUBROUTINE mao_project_gradient
396 
397 ! **************************************************************************************************
398 !> \brief ...
399 !> \param fmat1 ...
400 !> \param fmat2 ...
401 !> \return ...
402 ! **************************************************************************************************
403  FUNCTION mao_scalar_product(fmat1, fmat2) RESULT(spro)
404  TYPE(dbcsr_type) :: fmat1, fmat2
405  REAL(kind=dp) :: spro
406 
407  INTEGER :: group_handle, iatom, jatom, m, n
408  LOGICAL :: found
409  REAL(kind=dp), DIMENSION(:, :), POINTER :: ablock, bblock
410  TYPE(dbcsr_iterator_type) :: dbcsr_iter
411  TYPE(mp_comm_type) :: group
412 
413  spro = 0.0_dp
414 
415  CALL dbcsr_iterator_start(dbcsr_iter, fmat1)
416  DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter))
417  CALL dbcsr_iterator_next_block(dbcsr_iter, iatom, jatom, ablock)
418  cpassert(iatom == jatom)
419  m = SIZE(ablock, 2)
420  n = SIZE(ablock, 1)
421  CALL dbcsr_get_block_p(matrix=fmat2, row=iatom, col=jatom, block=bblock, found=found)
422  cpassert(found)
423  spro = spro + sum(ablock(1:n, 1:m)*bblock(1:n, 1:m))
424  END DO
425  CALL dbcsr_iterator_stop(dbcsr_iter)
426 
427  CALL dbcsr_get_info(fmat1, group=group_handle)
428  CALL group%set_handle(group_handle)
429  CALL group%sum(spro)
430 
431  END FUNCTION mao_scalar_product
432 
433 ! **************************************************************************************************
434 !> \brief Calculate the density matrix at the Gamma point
435 !> \param pmat ...
436 !> \param ksmat ...
437 !> \param smat ...
438 !> \param kpoints Kpoint environment
439 !> \param nmos Number of occupied orbitals
440 !> \param occ Maximum occupation per orbital
441 !> \par History
442 !> 04.2016 created [JGH]
443 ! **************************************************************************************************
444  SUBROUTINE calculate_p_gamma(pmat, ksmat, smat, kpoints, nmos, occ)
445 
446  TYPE(dbcsr_type) :: pmat, ksmat, smat
447  TYPE(kpoint_type), POINTER :: kpoints
448  INTEGER, INTENT(IN) :: nmos
449  REAL(kind=dp), INTENT(IN) :: occ
450 
451  INTEGER :: norb
452  REAL(kind=dp) :: de
453  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
454  TYPE(cp_fm_struct_type), POINTER :: matrix_struct
455  TYPE(cp_fm_type) :: fmksmat, fmsmat, fmvec, fmwork
456  TYPE(dbcsr_type) :: tempmat
457 
458  ! FM matrices
459 
460  CALL dbcsr_get_info(smat, nfullrows_total=norb)
461  CALL cp_fm_struct_create(fmstruct=matrix_struct, context=kpoints%blacs_env_all, &
462  nrow_global=norb, ncol_global=norb)
463  CALL cp_fm_create(fmksmat, matrix_struct)
464  CALL cp_fm_create(fmsmat, matrix_struct)
465  CALL cp_fm_create(fmvec, matrix_struct)
466  CALL cp_fm_create(fmwork, matrix_struct)
467  ALLOCATE (eigenvalues(norb))
468 
469  ! DBCSR matrix
470  CALL dbcsr_create(tempmat, template=smat, matrix_type=dbcsr_type_no_symmetry)
471 
472  ! transfer to FM
473  CALL dbcsr_desymmetrize(smat, tempmat)
474  CALL copy_dbcsr_to_fm(tempmat, fmsmat)
475  CALL dbcsr_desymmetrize(ksmat, tempmat)
476  CALL copy_dbcsr_to_fm(tempmat, fmksmat)
477 
478  ! diagonalize
479  CALL cp_fm_geeig(fmksmat, fmsmat, fmvec, eigenvalues, fmwork)
480  de = eigenvalues(nmos + 1) - eigenvalues(nmos)
481  IF (de < 0.001_dp) THEN
482  CALL cp_warn(__location__, "MAO: No band gap at "// &
483  "Gamma point. MAO analysis not reliable.")
484  END IF
485  ! density matrix
486  CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=pmat, matrix_v=fmvec, ncol=nmos, alpha=occ)
487 
488  DEALLOCATE (eigenvalues)
489  CALL dbcsr_release(tempmat)
490  CALL cp_fm_release(fmksmat)
491  CALL cp_fm_release(fmsmat)
492  CALL cp_fm_release(fmvec)
493  CALL cp_fm_release(fmwork)
494  CALL cp_fm_struct_release(matrix_struct)
495 
496  END SUBROUTINE calculate_p_gamma
497 
498 ! **************************************************************************************************
499 !> \brief Define the MAO reference basis set
500 !> \param qs_env ...
501 !> \param mao_basis ...
502 !> \param mao_basis_set_list ...
503 !> \param orb_basis_set_list ...
504 !> \param iunit ...
505 !> \param print_basis ...
506 !> \par History
507 !> 07.2016 created [JGH]
508 ! **************************************************************************************************
509  SUBROUTINE mao_reference_basis(qs_env, mao_basis, mao_basis_set_list, orb_basis_set_list, &
510  iunit, print_basis)
511 
512  TYPE(qs_environment_type), POINTER :: qs_env
513  INTEGER, INTENT(IN) :: mao_basis
514  TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: mao_basis_set_list, orb_basis_set_list
515  INTEGER, INTENT(IN), OPTIONAL :: iunit
516  LOGICAL, INTENT(IN), OPTIONAL :: print_basis
517 
518  INTEGER :: ikind, nbas, nkind, unit_nr
519  REAL(kind=dp) :: eps_pgf_orb
520  TYPE(dft_control_type), POINTER :: dft_control
521  TYPE(gto_basis_set_type), POINTER :: basis_set, pbasis
522  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
523  TYPE(qs_kind_type), POINTER :: qs_kind
524 
525  ! Reference basis set
526  cpassert(.NOT. ASSOCIATED(mao_basis_set_list))
527  cpassert(.NOT. ASSOCIATED(orb_basis_set_list))
528 
529  ! options
530  IF (PRESENT(iunit)) THEN
531  unit_nr = iunit
532  ELSE
533  unit_nr = -1
534  END IF
535 
536  CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
537  nkind = SIZE(qs_kind_set)
538  ALLOCATE (mao_basis_set_list(nkind), orb_basis_set_list(nkind))
539  DO ikind = 1, nkind
540  NULLIFY (mao_basis_set_list(ikind)%gto_basis_set)
541  NULLIFY (orb_basis_set_list(ikind)%gto_basis_set)
542  END DO
543  !
544  DO ikind = 1, nkind
545  qs_kind => qs_kind_set(ikind)
546  CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB")
547  IF (ASSOCIATED(basis_set)) orb_basis_set_list(ikind)%gto_basis_set => basis_set
548  END DO
549  !
550  SELECT CASE (mao_basis)
551  CASE (mao_basis_orb)
552  DO ikind = 1, nkind
553  qs_kind => qs_kind_set(ikind)
554  CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB")
555  IF (ASSOCIATED(basis_set)) mao_basis_set_list(ikind)%gto_basis_set => basis_set
556  END DO
557  CASE (mao_basis_prim)
558  DO ikind = 1, nkind
559  qs_kind => qs_kind_set(ikind)
560  CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB")
561  NULLIFY (pbasis)
562  IF (ASSOCIATED(basis_set)) THEN
563  CALL create_primitive_basis_set(basis_set, pbasis)
564  CALL get_qs_env(qs_env, dft_control=dft_control)
565  eps_pgf_orb = dft_control%qs_control%eps_pgf_orb
566  CALL init_interaction_radii_orb_basis(pbasis, eps_pgf_orb)
567  pbasis%kind_radius = basis_set%kind_radius
568  mao_basis_set_list(ikind)%gto_basis_set => pbasis
569  CALL add_basis_set_to_container(qs_kind%basis_sets, pbasis, "MAO")
570  END IF
571  END DO
572  CASE (mao_basis_ext)
573  DO ikind = 1, nkind
574  qs_kind => qs_kind_set(ikind)
575  CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="MAO")
576  IF (ASSOCIATED(basis_set)) THEN
577  basis_set%kind_radius = orb_basis_set_list(ikind)%gto_basis_set%kind_radius
578  mao_basis_set_list(ikind)%gto_basis_set => basis_set
579  END IF
580  END DO
581  CASE DEFAULT
582  cpabort("Unknown option for MAO basis")
583  END SELECT
584  IF (unit_nr > 0) THEN
585  DO ikind = 1, nkind
586  IF (.NOT. ASSOCIATED(mao_basis_set_list(ikind)%gto_basis_set)) THEN
587  WRITE (unit=unit_nr, fmt="(T2,A,I4)") &
588  "WARNING: No MAO basis set associated with Kind ", ikind
589  ELSE
590  nbas = mao_basis_set_list(ikind)%gto_basis_set%nsgf
591  WRITE (unit=unit_nr, fmt="(T2,A,I4,T56,A,I10)") &
592  "MAO basis set Kind ", ikind, " Number of BSF:", nbas
593  END IF
594  END DO
595  END IF
596 
597  IF (PRESENT(print_basis)) THEN
598  IF (print_basis) THEN
599  DO ikind = 1, nkind
600  basis_set => mao_basis_set_list(ikind)%gto_basis_set
601  IF (ASSOCIATED(basis_set)) CALL write_gto_basis_set(basis_set, unit_nr, "MAO REFERENCE BASIS")
602  END DO
603  END IF
604  END IF
605 
606  END SUBROUTINE mao_reference_basis
607 
608 ! **************************************************************************************************
609 !> \brief Analyze the MAO basis, projection on angular functions
610 !> \param mao_coef ...
611 !> \param matrix_smm ...
612 !> \param mao_basis_set_list ...
613 !> \param particle_set ...
614 !> \param qs_kind_set ...
615 !> \param unit_nr ...
616 !> \param para_env ...
617 !> \par History
618 !> 07.2016 created [JGH]
619 ! **************************************************************************************************
620  SUBROUTINE mao_basis_analysis(mao_coef, matrix_smm, mao_basis_set_list, particle_set, &
621  qs_kind_set, unit_nr, para_env)
622 
623  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, matrix_smm
624  TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: mao_basis_set_list
625  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
626  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
627  INTEGER, INTENT(IN) :: unit_nr
628  TYPE(mp_para_env_type), POINTER :: para_env
629 
630  CHARACTER(len=2) :: element_symbol
631  INTEGER :: ia, iab, iatom, ikind, iset, ishell, &
632  ispin, l, lmax, lshell, m, ma, na, &
633  natom, nspin
634  LOGICAL :: found
635  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cmask, vec1, vec2
636  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: weight
637  REAL(kind=dp), DIMENSION(:, :), POINTER :: block, cmao
638  TYPE(gto_basis_set_type), POINTER :: basis_set
639 
640  ! Analyze the MAO basis
641  IF (unit_nr > 0) THEN
642  WRITE (unit_nr, "(/,A)") " Analyze angular momentum character of MAOs "
643  WRITE (unit_nr, "(T7,A,T15,A,T20,A,T40,A,T50,A,T60,A,T70,A,T80,A)") &
644  "ATOM", "Spin", "MAO", "S", "P", "D", "F", "G"
645  END IF
646  lmax = 4 ! analyze up to g-functions
647  natom = SIZE(particle_set)
648  nspin = SIZE(mao_coef)
649  DO iatom = 1, natom
650  CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
651  element_symbol=element_symbol, kind_number=ikind)
652  basis_set => mao_basis_set_list(ikind)%gto_basis_set
653  CALL get_qs_kind(qs_kind_set(ikind), mao=na)
654  CALL get_gto_basis_set(basis_set, nsgf=ma)
655  ALLOCATE (cmask(ma), vec1(ma), vec2(ma), weight(0:lmax, na))
656  weight = 0.0_dp
657  CALL dbcsr_get_block_p(matrix=matrix_smm(1)%matrix, row=iatom, col=iatom, &
658  block=block, found=found)
659  DO ispin = 1, nspin
660  CALL dbcsr_get_block_p(matrix=mao_coef(ispin)%matrix, row=iatom, col=iatom, &
661  block=cmao, found=found)
662  IF (found) THEN
663  DO l = 0, lmax
664  cmask = 0.0_dp
665  iab = 0
666  DO iset = 1, basis_set%nset
667  DO ishell = 1, basis_set%nshell(iset)
668  lshell = basis_set%l(ishell, iset)
669  DO m = -lshell, lshell
670  iab = iab + 1
671  IF (l == lshell) cmask(iab) = 1.0_dp
672  END DO
673  END DO
674  END DO
675  DO ia = 1, na
676  vec1(1:ma) = cmask*cmao(1:ma, ia)
677  vec2(1:ma) = matmul(block, vec1)
678  weight(l, ia) = sum(vec1(1:ma)*vec2(1:ma))
679  END DO
680  END DO
681  END IF
682  CALL para_env%sum(weight)
683  IF (unit_nr > 0) THEN
684  DO ia = 1, na
685  IF (ispin == 1 .AND. ia == 1) THEN
686  WRITE (unit_nr, "(i6,T9,A2,T17,i2,T20,i3,T31,5F10.4)") &
687  iatom, element_symbol, ispin, ia, weight(0:lmax, ia)
688  ELSE
689  WRITE (unit_nr, "(T17,i2,T20,i3,T31,5F10.4)") ispin, ia, weight(0:lmax, ia)
690  END IF
691  END DO
692  END IF
693  END DO
694  DEALLOCATE (cmask, weight, vec1, vec2)
695  END DO
696  END SUBROUTINE mao_basis_analysis
697 
698 ! **************************************************************************************************
699 !> \brief Calculte the Q=APA(T) matrix, A=(MAO,ORB) overlap
700 !> \param matrix_q ...
701 !> \param matrix_p ...
702 !> \param matrix_s ...
703 !> \param matrix_smm ...
704 !> \param matrix_smo ...
705 !> \param smm_list ...
706 !> \param electra ...
707 !> \param eps_filter ...
708 !> \param nimages ...
709 !> \param kpoints ...
710 !> \param matrix_ks ...
711 !> \param sab_orb ...
712 !> \par History
713 !> 08.2016 created [JGH]
714 ! **************************************************************************************************
715  SUBROUTINE mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, &
716  electra, eps_filter, nimages, kpoints, matrix_ks, sab_orb)
717 
718  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_q
719  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p, matrix_s
720  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_smm, matrix_smo
721  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
722  POINTER :: smm_list
723  REAL(kind=dp), DIMENSION(2), INTENT(OUT) :: electra
724  REAL(kind=dp), INTENT(IN) :: eps_filter
725  INTEGER, INTENT(IN), OPTIONAL :: nimages
726  TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
727  TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
728  POINTER :: matrix_ks
729  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
730  OPTIONAL, POINTER :: sab_orb
731 
732  INTEGER :: im, ispin, nim, nocc, norb, nspin
733  INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
734  REAL(kind=dp) :: elex, xkp(3)
735  TYPE(dbcsr_type) :: ksmat, pmat, smat, tmat
736 
737  nim = 1
738  IF (PRESENT(nimages)) nim = nimages
739  IF (nim > 1) THEN
740  cpassert(PRESENT(kpoints))
741  cpassert(PRESENT(matrix_ks))
742  cpassert(PRESENT(sab_orb))
743  END IF
744 
745  ! Reference
746  nspin = SIZE(matrix_p, 1)
747  DO ispin = 1, nspin
748  electra(ispin) = 0.0_dp
749  DO im = 1, nim
750  CALL dbcsr_dot(matrix_p(ispin, im)%matrix, matrix_s(1, im)%matrix, elex)
751  electra(ispin) = electra(ispin) + elex
752  END DO
753  END DO
754 
755  ! Q matrix
756  NULLIFY (matrix_q)
757  CALL dbcsr_allocate_matrix_set(matrix_q, nspin)
758  DO ispin = 1, nspin
759  ALLOCATE (matrix_q(ispin)%matrix)
760  CALL dbcsr_create(matrix_q(ispin)%matrix, template=matrix_smm(1)%matrix)
761  CALL cp_dbcsr_alloc_block_from_nbl(matrix_q(ispin)%matrix, smm_list)
762  END DO
763  ! temp matrix
764  CALL dbcsr_create(tmat, template=matrix_smo(1)%matrix, matrix_type=dbcsr_type_no_symmetry)
765  ! Q=APA(T)
766  DO ispin = 1, nspin
767  IF (nim == 1) THEN
768  CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_smo(1)%matrix, matrix_p(ispin, 1)%matrix, &
769  0.0_dp, tmat, filter_eps=eps_filter)
770  CALL dbcsr_multiply("N", "T", 1.0_dp, tmat, matrix_smo(1)%matrix, &
771  0.0_dp, matrix_q(ispin)%matrix, filter_eps=eps_filter)
772  ELSE
773  ! k-points
774  CALL dbcsr_create(pmat, template=matrix_s(1, 1)%matrix)
775  CALL dbcsr_create(smat, template=matrix_s(1, 1)%matrix)
776  CALL dbcsr_create(ksmat, template=matrix_s(1, 1)%matrix)
777  CALL cp_dbcsr_alloc_block_from_nbl(pmat, sab_orb)
778  CALL cp_dbcsr_alloc_block_from_nbl(smat, sab_orb)
779  CALL cp_dbcsr_alloc_block_from_nbl(ksmat, sab_orb)
780  NULLIFY (cell_to_index)
781  CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
782  ! calculate density matrix at gamma point
783  xkp = 0.0_dp
784  ! transform KS and S matrices to the gamma point
785  CALL dbcsr_set(ksmat, 0.0_dp)
786  CALL rskp_transform(rmatrix=ksmat, rsmat=matrix_ks, ispin=ispin, &
787  xkp=xkp, cell_to_index=cell_to_index, sab_nl=sab_orb)
788  CALL dbcsr_set(smat, 0.0_dp)
789  CALL rskp_transform(rmatrix=smat, rsmat=matrix_s, ispin=1, &
790  xkp=xkp, cell_to_index=cell_to_index, sab_nl=sab_orb)
791  norb = nint(electra(ispin))
792  nocc = mod(2, nspin) + 1
793  CALL calculate_p_gamma(pmat, ksmat, smat, kpoints, norb, real(nocc, kind=dp))
794  CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_smo(1)%matrix, pmat, &
795  0.0_dp, tmat, filter_eps=eps_filter)
796  CALL dbcsr_multiply("N", "T", 1.0_dp, tmat, matrix_smo(1)%matrix, &
797  0.0_dp, matrix_q(ispin)%matrix, filter_eps=eps_filter)
798  CALL dbcsr_release(pmat)
799  CALL dbcsr_release(smat)
800  CALL dbcsr_release(ksmat)
801  END IF
802  END DO
803  ! free temp matrix
804  CALL dbcsr_release(tmat)
805 
806  END SUBROUTINE mao_build_q
807 
808 END MODULE mao_methods
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition: cp_dbcsr_operations.F:81
lapack::lapack_ssygv
Definition: lapack.F:53
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_container_types
Definition: basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition: basis_set_container_types.F:149
basis_set_types
Definition: basis_set_types.F:15
basis_set_types::create_primitive_basis_set
subroutine, public create_primitive_basis_set(basis_set, pbasis)
...
Definition: basis_set_types.F:283
basis_set_types::write_gto_basis_set
subroutine, public write_gto_basis_set(gto_basis_set, output_unit, header)
Write a Gaussian-type orbital (GTO) basis set data set to the output unit.
Definition: basis_set_types.F:1833
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius)
...
Definition: basis_set_types.F:615
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_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition: cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition: cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition: cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition: cp_dbcsr_operations.F:208
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition: cp_dbcsr_operations.F:887
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_geeig
subroutine, public cp_fm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition: cp_fm_diag.F:1274
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition: cp_fm_struct.F:320
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)
creates a new full matrix with the given structure
Definition: cp_fm_types.F:167
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::mao_basis_orb
integer, parameter, public mao_basis_orb
Definition: input_constants.F:650
input_constants::mao_basis_ext
integer, parameter, public mao_basis_ext
Definition: input_constants.F:650
input_constants::mao_basis_prim
integer, parameter, public mao_basis_prim
Definition: input_constants.F:650
iterate_matrix
Routines useful for iterative matrix calculations.
Definition: iterate_matrix.F:13
iterate_matrix::invert_hotelling
subroutine, public invert_hotelling(matrix_inverse, matrix, threshold, use_inv_as_guess, norm_convergence, filter_eps, accelerator_order, max_iter_lanczos, eps_lanczos, silent)
invert a symmetric positive definite matrix by Hotelling's method explicit symmetrization makes this ...
Definition: iterate_matrix.F:472
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition: kpoint_methods.F:15
kpoint_methods::rskp_transform
subroutine, public rskp_transform(rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
Transformation of real space matrices to a kpoint.
Definition: kpoint_methods.F:780
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition: kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition: kpoint_types.F:333
lapack
Interface to the LAPACK F77 library.
Definition: lapack.F:17
mao_basis
Calculate MAO's and analyze wavefunctions.
Definition: mao_basis.F:15
mao_methods
Calculate MAO's and analyze wavefunctions.
Definition: mao_methods.F:15
mao_methods::mao_project_gradient
subroutine, public mao_project_gradient(mao_coef, mao_grad, smat)
...
Definition: mao_methods.F:368
mao_methods::mao_function_gradient
subroutine, public mao_function_gradient(mao_coef, fval, mao_grad, qmat, smat, binv, reuse)
...
Definition: mao_methods.F:273
mao_methods::mao_reference_basis
subroutine, public mao_reference_basis(qs_env, mao_basis, mao_basis_set_list, orb_basis_set_list, iunit, print_basis)
Define the MAO reference basis set.
Definition: mao_methods.F:511
mao_methods::mao_orthogonalization
subroutine, public mao_orthogonalization(mao_coef, smat)
...
Definition: mao_methods.F:323
mao_methods::calculate_p_gamma
subroutine, public calculate_p_gamma(pmat, ksmat, smat, kpoints, nmos, occ)
Calculate the density matrix at the Gamma point.
Definition: mao_methods.F:445
mao_methods::mao_initialization
subroutine, public mao_initialization(mao_coef, pmat, smat, eps1, iolevel, iw)
...
Definition: mao_methods.F:91
mao_methods::mao_basis_analysis
subroutine, public mao_basis_analysis(mao_coef, matrix_smm, mao_basis_set_list, particle_set, qs_kind_set, unit_nr, para_env)
Analyze the MAO basis, projection on angular functions.
Definition: mao_methods.F:622
mao_methods::mao_scalar_product
real(kind=dp) function, public mao_scalar_product(fmat1, fmat2)
...
Definition: mao_methods.F:404
mao_methods::mao_function
subroutine, public mao_function(mao_coef, fval, qmat, smat, binv, reuse)
...
Definition: mao_methods.F:230
mao_methods::mao_build_q
subroutine, public mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filter, nimages, kpoints, matrix_ks, sab_orb)
Calculte the Q=APA(T) matrix, A=(MAO,ORB) overlap.
Definition: mao_methods.F:717
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
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_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition: qs_interactions.F:17
qs_interactions::init_interaction_radii_orb_basis
subroutine, public init_interaction_radii_orb_basis(orb_basis_set, eps_pgf_orb, eps_pgf_short)
...
Definition: qs_interactions.F:420
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_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition: qs_neighbor_list_types.F:17