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minbas_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 localized minimal basis
10!> \par History
11!> 12.2016 created [JGH]
12!> \author JGH
13! **************************************************************************************************
14MODULE minbas_methods
15 USE cp_blacs_env, ONLY: cp_blacs_env_type
16 USE cp_control_types, ONLY: dft_control_type
17 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
18 copy_fm_to_dbcsr,&
19 dbcsr_allocate_matrix_set,&
20 dbcsr_deallocate_matrix_set
21 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
22 USE cp_fm_diag, ONLY: choose_eigv_solver,&
23 cp_fm_power
24 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
25 cp_fm_struct_release,&
26 cp_fm_struct_type
27 USE cp_fm_types, ONLY: cp_fm_create,&
28 cp_fm_get_diag,&
29 cp_fm_release,&
30 cp_fm_to_fm_submat,&
31 cp_fm_type
32 USE dbcsr_api, ONLY: &
33 dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_iterator_blocks_left, &
34 dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
35 dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_type, &
36 dbcsr_type_no_symmetry
37 USE kinds, ONLY: dp
38 USE lapack, ONLY: lapack_ssyev
39 USE mao_basis, ONLY: mao_generate_basis
40 USE message_passing, ONLY: mp_para_env_type
41 USE parallel_gemm_api, ONLY: parallel_gemm
42 USE particle_methods, ONLY: get_particle_set
43 USE particle_types, ONLY: particle_type
44 USE qs_environment_types, ONLY: get_qs_env,&
45 qs_environment_type
46 USE qs_kind_types, ONLY: qs_kind_type
47 USE qs_ks_types, ONLY: get_ks_env,&
48 qs_ks_env_type
49 USE qs_mo_types, ONLY: get_mo_set,&
50 mo_set_type
51#include "./base/base_uses.f90"
52
53 IMPLICIT NONE
54 PRIVATE
55
56 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'minbas_methods'
57
58 PUBLIC :: minbas_calculation
59
60! **************************************************************************************************
61
62CONTAINS
63
64! **************************************************************************************************
65!> \brief ...
66!> \param qs_env ...
67!> \param mos ...
68!> \param quambo ...
69!> \param mao ...
70!> \param iounit ...
71!> \param full_ortho ...
72!> \param eps_filter ...
73! **************************************************************************************************
74 SUBROUTINE minbas_calculation(qs_env, mos, quambo, mao, iounit, full_ortho, eps_filter)
75 TYPE(qs_environment_type), POINTER :: qs_env
76 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
77 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: quambo
78 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
79 POINTER :: mao
80 INTEGER, INTENT(IN), OPTIONAL :: iounit
81 LOGICAL, INTENT(IN), OPTIONAL :: full_ortho
82 REAL(kind=dp), INTENT(IN), OPTIONAL :: eps_filter
83
84 CHARACTER(len=*), PARAMETER :: routinen = 'minbas_calculation'
85
86 INTEGER :: handle, homo, i, iab, ispin, nao, natom, &
87 ndep, nmao, nmo, nmx, np, np1, nspin, &
88 nvirt, unit_nr
89 INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
90 LOGICAL :: do_minbas, my_full_ortho
91 REAL(kind=dp) :: my_eps_filter
92 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: dval, dvalo, dvalv, eigval
93 TYPE(cp_blacs_env_type), POINTER :: blacs_env
94 TYPE(cp_fm_struct_type), POINTER :: fm_struct_a, fm_struct_b, fm_struct_c, &
95 fm_struct_d, fm_struct_e
96 TYPE(cp_fm_type) :: fm1, fm2, fm3, fm4, fm5, fm6, fma, fmb, &
97 fmwork
98 TYPE(cp_fm_type), POINTER :: fm_mos
99 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
100 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef
101 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
102 TYPE(dbcsr_type) :: smao, sortho
103 TYPE(dbcsr_type), POINTER :: smat
104 TYPE(dft_control_type), POINTER :: dft_control
105 TYPE(mp_para_env_type), POINTER :: para_env
106 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
107 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
108 TYPE(qs_ks_env_type), POINTER :: ks_env
109
110 CALL timeset(routinen, handle)
111
112 IF (PRESENT(iounit)) THEN
113 unit_nr = iounit
114 ELSE
115 unit_nr = -1
116 END IF
117
118 IF (PRESENT(full_ortho)) THEN
119 my_full_ortho = full_ortho
120 ELSE
121 my_full_ortho = .false.
122 END IF
123
124 IF (PRESENT(eps_filter)) THEN
125 my_eps_filter = eps_filter
126 ELSE
127 my_eps_filter = 1.0e-10_dp
128 END IF
129
130 CALL get_qs_env(qs_env, dft_control=dft_control)
131 nspin = dft_control%nspins
132
133 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env)
134 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, natom=natom)
135 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set, dbcsr_dist=dbcsr_dist)
136 ALLOCATE (row_blk_sizes(natom), col_blk_sizes(natom))
137 CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes)
138 CALL get_particle_set(particle_set, qs_kind_set, nmao=col_blk_sizes)
139 nmao = sum(col_blk_sizes)
140 ! check if MAOs have been specified
141 DO iab = 1, natom
142 IF (col_blk_sizes(iab) < 0) &
143 cpabort("Number of MAOs has to be specified in KIND section for all elements")
144 END DO
145 CALL get_mo_set(mo_set=mos(1), nao=nao, nmo=nmo)
146
147 IF (unit_nr > 0) THEN
148 WRITE (unit_nr, '(T2,A,T71,I10)') 'Total Number of Atomic Basis Set Functions :', nao
149 WRITE (unit_nr, '(T2,A,T71,I10)') 'Total Number of Minimal Basis Set Functions :', nmao
150 IF (nspin == 1) THEN
151 WRITE (unit_nr, '(T2,A,T71,I10)') 'Total Number of Molecular Orbitals available :', nmo
152 ELSE
153 DO ispin = 1, nspin
154 CALL get_mo_set(mo_set=mos(ispin), nmo=nmx)
155 WRITE (unit_nr, '(T2,A,i2,T71,I10)') &
156 'Total Number of Molecular Orbitals available for Spin ', ispin, nmx
157 END DO
158 END IF
159 END IF
160 cpassert(nmao <= nao)
161 DO ispin = 1, nspin
162 CALL get_mo_set(mo_set=mos(ispin), nmo=nmx)
163 IF (nmx /= nmo) EXIT
164 END DO
165 do_minbas = .true.
166 IF (nmao > nmo) THEN
167 IF (unit_nr > 0) THEN
168 WRITE (unit_nr, '(T2,A)') 'Localized Minimal Basis Analysis not possible'
169 END IF
170 do_minbas = .false.
171 ELSEIF (nmo /= nmx) THEN
172 IF (unit_nr > 0) THEN
173 WRITE (unit_nr, '(T2,A)') 'Different Number of Alpha and Beta MOs'
174 WRITE (unit_nr, '(T2,A)') 'Localized Minimal Basis Analysis not possible'
175 END IF
176 do_minbas = .false.
177 ELSE
178 IF (nao > nmo) THEN
179 IF (unit_nr > 0) THEN
180 WRITE (unit_nr, '(T2,A)') 'WARNING: Only a subset of MOs is available: Analysis depends on MOs'
181 END IF
182 END IF
183 END IF
184
185 IF (do_minbas) THEN
186 ! initialize QUAMBOs
187 NULLIFY (quambo)
188 CALL dbcsr_allocate_matrix_set(quambo, nspin)
189 DO ispin = 1, nspin
190 ! coeficients
191 ALLOCATE (quambo(ispin)%matrix)
192 CALL dbcsr_create(matrix=quambo(ispin)%matrix, &
193 name="QUAMBO", dist=dbcsr_dist, matrix_type=dbcsr_type_no_symmetry, &
194 row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes, nze=0)
195 END DO
196
197 ! initialize MAOs
198 ! optimize MAOs (mao_coef is allocated in the routine)
199 CALL mao_generate_basis(qs_env, mao_coef)
200
201 ! sortho (nmao x nmao)
202 CALL dbcsr_create(sortho, name="SORTHO", dist=dbcsr_dist, matrix_type=dbcsr_type_no_symmetry, &
203 row_blk_size=col_blk_sizes, col_blk_size=col_blk_sizes, nze=0)
204 CALL dbcsr_reserve_diag_blocks(matrix=sortho)
205
206 DEALLOCATE (row_blk_sizes, col_blk_sizes)
207
208 ! temporary FM matrices
209 CALL get_qs_env(qs_env=qs_env, para_env=para_env, blacs_env=blacs_env)
210 NULLIFY (fm_struct_a, fm_struct_b)
211 CALL cp_fm_struct_create(fm_struct_a, nrow_global=nao, ncol_global=nmao, &
212 para_env=para_env, context=blacs_env)
213 CALL cp_fm_struct_create(fm_struct_b, nrow_global=nmo, ncol_global=nmao, &
214 para_env=para_env, context=blacs_env)
215 CALL cp_fm_create(fm1, fm_struct_a)
216 CALL cp_fm_create(fm2, fm_struct_b)
217 CALL cp_fm_create(fma, fm_struct_b)
218 CALL cp_fm_create(fmb, fm_struct_b)
219
220 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s)
221 smat => matrix_s(1, 1)%matrix
222 DO ispin = 1, nspin
223
224 ! SMAO = Overlap*MAOs
225 CALL dbcsr_create(smao, name="S*MAO", template=mao_coef(1)%matrix)
226 CALL dbcsr_multiply("N", "N", 1.0_dp, smat, mao_coef(ispin)%matrix, 0.0_dp, smao)
227 ! a(nj)* = C(vn)(T) * SMAO(vj)
228 CALL copy_dbcsr_to_fm(smao, fm1)
229 CALL get_mo_set(mos(ispin), mo_coeff=fm_mos)
230 CALL parallel_gemm("T", "N", nmo, nmao, nao, 1.0_dp, fm_mos, fm1, 0.0_dp, fm2)
231 CALL dbcsr_release(smao)
232 CALL get_mo_set(mo_set=mos(ispin), homo=homo)
233 IF (unit_nr > 0) THEN
234 WRITE (unit_nr, '(T2,A,T51,A,i2,T71,I10)') 'MOs in Occupied Valence Set', 'Spin ', ispin, homo
235 END IF
236 nvirt = nmo - homo
237 NULLIFY (fm_struct_c)
238 CALL cp_fm_struct_create(fm_struct_c, nrow_global=nvirt, ncol_global=nvirt, &
239 para_env=para_env, context=blacs_env)
240 CALL cp_fm_create(fm3, fm_struct_c)
241 CALL cp_fm_create(fm4, fm_struct_c)
242 ! B(vw) = a(vj)* * a(wj)*
243 CALL parallel_gemm("N", "T", nvirt, nvirt, nmao, 1.0_dp, fm2, fm2, 0.0_dp, fm3, &
244 a_first_row=homo + 1, b_first_row=homo + 1)
245 ALLOCATE (eigval(nvirt))
246 CALL choose_eigv_solver(fm3, fm4, eigval)
247 ! SVD(B) -> select p largest eigenvalues and vectors
248 np = nmao - homo
249 np1 = nvirt - np + 1
250 IF (unit_nr > 0) THEN
251 WRITE (unit_nr, '(T2,A,T51,A,i2,T71,I10)') 'MOs in Virtual Valence Set', 'Spin ', ispin, np
252 END IF
253 ! R(vw) = SUM_p T(vp)*T(wp)
254 CALL parallel_gemm("N", "T", nvirt, nvirt, np, 1.0_dp, fm4, fm4, 0.0_dp, fm3, &
255 a_first_col=np1, b_first_col=np1)
256 !
257 ALLOCATE (dval(nmao), dvalo(nmao), dvalv(nmao))
258 NULLIFY (fm_struct_d)
259 CALL cp_fm_struct_create(fm_struct_d, nrow_global=nvirt, ncol_global=nmao, &
260 para_env=para_env, context=blacs_env)
261 CALL cp_fm_create(fm5, fm_struct_d)
262 NULLIFY (fm_struct_e)
263 CALL cp_fm_struct_create(fm_struct_e, nrow_global=nmao, ncol_global=nmao, &
264 para_env=para_env, context=blacs_env)
265 CALL cp_fm_create(fm6, fm_struct_e)
266 ! D(j) = SUM_n (a(nj)*)^2 + SUM_vw R(vw) * a(vj)* * a(wj)*
267 CALL parallel_gemm("N", "N", nvirt, nmao, nvirt, 1.0_dp, fm3, fm2, 0.0_dp, fm5, &
268 b_first_row=homo + 1)
269 CALL parallel_gemm("T", "N", nmao, nmao, nvirt, 1.0_dp, fm2, fm5, 0.0_dp, fm6, &
270 a_first_row=homo + 1)
271 CALL cp_fm_get_diag(fm6, dvalv(1:nmao))
272 CALL parallel_gemm("T", "N", nmao, nmao, homo, 1.0_dp, fm2, fm2, 0.0_dp, fm6)
273 CALL cp_fm_get_diag(fm6, dvalo(1:nmao))
274 DO i = 1, nmao
275 dval(i) = 1.0_dp/sqrt(dvalo(i) + dvalv(i))
276 END DO
277 ! scale intermediate expansion
278 CALL cp_fm_to_fm_submat(fm2, fma, homo, nmao, 1, 1, 1, 1)
279 CALL cp_fm_to_fm_submat(fm5, fma, nvirt, nmao, 1, 1, homo + 1, 1)
280 CALL cp_fm_column_scale(fma, dval)
281 ! Orthogonalization
282 CALL cp_fm_create(fmwork, fm_struct_e)
283 CALL parallel_gemm("T", "N", nmao, nmao, nmo, 1.0_dp, fma, fma, 0.0_dp, fm6)
284 IF (my_full_ortho) THEN
285 ! full orthogonalization
286 CALL cp_fm_power(fm6, fmwork, -0.5_dp, 1.0e-12_dp, ndep)
287 IF (ndep > 0 .AND. unit_nr > 0) THEN
288 WRITE (unit_nr, '(T2,A,T71,I10)') 'Warning: linear dependent basis ', ndep
289 END IF
290 CALL parallel_gemm("N", "N", nmo, nmao, nmao, 1.0_dp, fma, fm6, 0.0_dp, fmb)
291 ELSE
292 ! orthogonalize on-atom blocks
293 CALL copy_fm_to_dbcsr(fm6, sortho, keep_sparsity=.true.)
294 CALL diag_sqrt_invert(sortho)
295 CALL copy_dbcsr_to_fm(sortho, fm6)
296 CALL parallel_gemm("N", "N", nmo, nmao, nmao, 1.0_dp, fma, fm6, 0.0_dp, fmb)
297 END IF
298 ! store as QUAMBO
299 CALL parallel_gemm("N", "N", nao, nmao, nmo, 1.0_dp, fm_mos, fmb, 0.0_dp, fm1)
300 CALL copy_fm_to_dbcsr(fm1, quambo(ispin)%matrix)
301 CALL dbcsr_filter(quambo(ispin)%matrix, my_eps_filter)
302 !
303 DEALLOCATE (eigval, dval, dvalo, dvalv)
304 CALL cp_fm_release(fm3)
305 CALL cp_fm_release(fm4)
306 CALL cp_fm_release(fm5)
307 CALL cp_fm_release(fm6)
308 CALL cp_fm_release(fmwork)
309 CALL cp_fm_struct_release(fm_struct_c)
310 CALL cp_fm_struct_release(fm_struct_d)
311 CALL cp_fm_struct_release(fm_struct_e)
312
313 END DO
314
315 ! clean up
316 CALL cp_fm_release(fm1)
317 CALL cp_fm_release(fm2)
318 CALL cp_fm_release(fma)
319 CALL cp_fm_release(fmb)
320 CALL cp_fm_struct_release(fm_struct_a)
321 CALL cp_fm_struct_release(fm_struct_b)
322 CALL dbcsr_release(sortho)
323
324 ! return MAOs if requested
325 IF (PRESENT(mao)) THEN
326 mao => mao_coef
327 ELSE
328 CALL dbcsr_deallocate_matrix_set(mao_coef)
329 END IF
330
331 ELSE
332 NULLIFY (quambo)
333 END IF
334
335 CALL timestop(handle)
336
337 END SUBROUTINE minbas_calculation
338
339! **************************************************************************************************
340!> \brief ...
341!> \param sortho ...
342! **************************************************************************************************
343 SUBROUTINE diag_sqrt_invert(sortho)
344 TYPE(dbcsr_type) :: sortho
345
346 INTEGER :: i, iatom, info, jatom, lwork, n
347 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: w, work
348 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: amat, bmat
349 REAL(kind=dp), DIMENSION(:, :), POINTER :: sblock
350 TYPE(dbcsr_iterator_type) :: dbcsr_iter
351
352 CALL dbcsr_iterator_start(dbcsr_iter, sortho)
353 DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter))
354 CALL dbcsr_iterator_next_block(dbcsr_iter, iatom, jatom, sblock)
355 cpassert(iatom == jatom)
356 n = SIZE(sblock, 1)
357 lwork = max(n*n, 100)
358 ALLOCATE (amat(n, n), bmat(n, n), w(n), work(lwork))
359 amat(1:n, 1:n) = sblock(1:n, 1:n)
360 info = 0
361 CALL lapack_ssyev("V", "U", n, amat, n, w, work, lwork, info)
362 cpassert(info == 0)
363 w(1:n) = 1._dp/sqrt(w(1:n))
364 DO i = 1, n
365 bmat(1:n, i) = amat(1:n, i)*w(i)
366 END DO
367 sblock(1:n, 1:n) = matmul(amat, transpose(bmat))
368 DEALLOCATE (amat, bmat, w, work)
369 END DO
370 CALL dbcsr_iterator_stop(dbcsr_iter)
371
372 END SUBROUTINE diag_sqrt_invert
373
374END MODULE minbas_methods
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
lapack::lapack_ssyev
Definition lapack.F:30
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.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_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::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:118
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
Definition cp_fm_basic_linalg.F:1882
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_power
subroutine, public cp_fm_power(matrix, work, exponent, threshold, n_dependent, verbose, eigvals)
...
Definition cp_fm_diag.F:896
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:208
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_get_diag
subroutine, public cp_fm_get_diag(matrix, diag)
returns the diagonal elements of a fm
Definition cp_fm_types.F:570
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:1473
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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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_basis::mao_generate_basis
subroutine, public mao_generate_basis(qs_env, mao_coef, ref_basis_set, pmat_external, smat_external, molecular, max_iter, eps_grad, nmao_external, eps1_mao, iolevel, unit_nr)
...
Definition mao_basis.F:75
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
minbas_methods
Calculate localized minimal basis.
Definition minbas_methods.F:14
minbas_methods::minbas_calculation
subroutine, public minbas_calculation(qs_env, mos, quambo, mao, iounit, full_ortho, eps_filter)
...
Definition minbas_methods.F:75
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:98
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_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:330
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:559
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:116
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
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_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:135
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46