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soc_pseudopotential_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
8MODULE soc_pseudopotential_methods
9 USE atomic_kind_types, ONLY: atomic_kind_type
10 USE core_ppnl, ONLY: build_core_ppnl
11 USE cp_cfm_types, ONLY: cp_cfm_create,&
12 cp_cfm_get_info,&
13 cp_cfm_set_all,&
14 cp_cfm_to_cfm,&
15 cp_cfm_type
16 USE cp_control_types, ONLY: dft_control_type
17 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
18 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
19 copy_fm_to_dbcsr,&
20 dbcsr_allocate_matrix_set,&
21 dbcsr_deallocate_matrix_set
22 USE cp_fm_struct, ONLY: cp_fm_struct_type
23 USE cp_fm_types, ONLY: cp_fm_create,&
24 cp_fm_get_info,&
25 cp_fm_release,&
26 cp_fm_type
27 USE dbcsr_api, ONLY: dbcsr_add,&
28 dbcsr_create,&
29 dbcsr_desymmetrize,&
30 dbcsr_p_type,&
31 dbcsr_set,&
32 dbcsr_type_antisymmetric,&
33 dbcsr_type_no_symmetry
34 USE kinds, ONLY: dp
35 USE mathconstants, ONLY: gaussi,&
36 z_one,&
37 z_zero
38 USE parallel_gemm_api, ONLY: parallel_gemm
39 USE particle_types, ONLY: particle_type
40 USE qs_environment_types, ONLY: get_qs_env,&
41 qs_environment_type
42 USE qs_force_types, ONLY: qs_force_type
43 USE qs_kind_types, ONLY: qs_kind_type
44 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
45 USE soc_pseudopotential_utils, ONLY: add_dbcsr_submat,&
46 add_fm_submat,&
47 create_cfm_double
48 USE virial_types, ONLY: virial_type
49#include "./base/base_uses.f90"
50
51 IMPLICIT NONE
52
53 PRIVATE
54
55 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'soc_pseudopotential_methods'
56
57 PUBLIC :: v_soc_xyz_from_pseudopotential, h_ks_spinor, remove_soc_outside_energy_window_ao, &
58 remove_soc_outside_energy_window_mo
59
60CONTAINS
61
62! **************************************************************************************************
63!> \brief Compute V^SOC_µν^(α) = ħ/2 < ϕ_µ | sum_ℓ ΔV_ℓ^SO(r,r') L^(α) | ϕ_ν >, α = x, y, z, see
64!> Hartwigsen, Goedecker, Hutter, Eq.(18), (19) (doi.org/10.1103/PhysRevB.58.3641)
65!> Caution: V^SOC_µν^(α) is purely imaginary and Hermitian; V^SOC_µν^(α) is stored as real
66!> dbcsr matrix mat_V_SOC_xyz without symmetry; V^SOC_µν^(α) is stored without
67!> the imaginary unit, i.e. mat_V_SOC_xyz is real and antisymmetric
68!> \param qs_env ...
69!> \param mat_V_SOC_xyz ...
70!> \par History
71!> * 09.2023 created
72! **************************************************************************************************
73 SUBROUTINE v_soc_xyz_from_pseudopotential(qs_env, mat_V_SOC_xyz)
74 TYPE(qs_environment_type), POINTER :: qs_env
75 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_v_soc_xyz
76
77 CHARACTER(LEN=*), PARAMETER :: routinen = 'V_SOC_xyz_from_pseudopotential'
78
79 INTEGER :: handle, nder, xyz
80 LOGICAL :: calculate_forces, use_virial
81 REAL(kind=dp) :: eps_ppnl
82 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
83 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
84 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_l, mat_l_nosym, mat_pot_dummy, &
85 matrix_dummy
86 TYPE(dft_control_type), POINTER :: dft_control
87 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
88 POINTER :: sab_orb, sap_ppnl
89 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
90 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
91 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
92 TYPE(virial_type), POINTER :: virial
93
94 CALL timeset(routinen, handle)
95
96 NULLIFY (qs_kind_set, dft_control, sab_orb, sap_ppnl, particle_set, atomic_kind_set)
97 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, dft_control=dft_control, &
98 matrix_s=matrix_s, atomic_kind_set=atomic_kind_set, &
99 particle_set=particle_set, sab_orb=sab_orb, sap_ppnl=sap_ppnl)
100
101 eps_ppnl = dft_control%qs_control%eps_ppnl
102
103 NULLIFY (mat_l)
104 CALL dbcsr_allocate_matrix_set(mat_l, 3, 1)
105 DO xyz = 1, 3
106 ALLOCATE (mat_l(xyz, 1)%matrix)
107 CALL dbcsr_create(mat_l(xyz, 1)%matrix, template=matrix_s(1)%matrix, &
108 matrix_type=dbcsr_type_antisymmetric)
109 CALL cp_dbcsr_alloc_block_from_nbl(mat_l(xyz, 1)%matrix, sab_orb)
110 CALL dbcsr_set(mat_l(xyz, 1)%matrix, 0.0_dp)
111 END DO
112
113 ! get mat_l
114 cpassert(ASSOCIATED(sap_ppnl))
115 nder = 0
116 use_virial = .false.
117 calculate_forces = .false.
118
119 NULLIFY (mat_pot_dummy)
120 CALL dbcsr_allocate_matrix_set(mat_pot_dummy, 1, 1)
121 ALLOCATE (mat_pot_dummy(1, 1)%matrix)
122 CALL dbcsr_create(mat_pot_dummy(1, 1)%matrix, template=matrix_s(1)%matrix)
123 CALL cp_dbcsr_alloc_block_from_nbl(mat_pot_dummy(1, 1)%matrix, sab_orb)
124 CALL dbcsr_set(mat_pot_dummy(1, 1)%matrix, 0.0_dp)
125
126 CALL build_core_ppnl(mat_pot_dummy, matrix_dummy, force, virial, &
127 calculate_forces, use_virial, nder, &
128 qs_kind_set, atomic_kind_set, particle_set, sab_orb, sap_ppnl, &
129 eps_ppnl, nimages=1, basis_type="ORB", matrix_l=mat_l)
130
131 NULLIFY (mat_l_nosym)
132 CALL dbcsr_allocate_matrix_set(mat_l_nosym, 3, 1)
133 DO xyz = 1, 3
134 ALLOCATE (mat_l_nosym(xyz, 1)%matrix)
135 CALL dbcsr_create(mat_l_nosym(xyz, 1)%matrix, template=matrix_s(1)%matrix, &
136 matrix_type=dbcsr_type_no_symmetry)
137 CALL dbcsr_desymmetrize(mat_l(xyz, 1)%matrix, mat_l_nosym(xyz, 1)%matrix)
138
139 END DO
140
141 NULLIFY (mat_v_soc_xyz)
142 CALL dbcsr_allocate_matrix_set(mat_v_soc_xyz, 3, 1)
143 DO xyz = 1, 3
144 ALLOCATE (mat_v_soc_xyz(xyz, 1)%matrix)
145 CALL dbcsr_create(mat_v_soc_xyz(xyz, 1)%matrix, template=matrix_s(1)%matrix, &
146 matrix_type=dbcsr_type_no_symmetry)
147 CALL cp_dbcsr_alloc_block_from_nbl(mat_v_soc_xyz(xyz, 1)%matrix, sab_orb)
148 ! factor 0.5 from ħ/2 prefactor
149 CALL dbcsr_add(mat_v_soc_xyz(xyz, 1)%matrix, mat_l_nosym(xyz, 1)%matrix, 0.0_dp, 0.5_dp)
150 END DO
151
152 CALL dbcsr_deallocate_matrix_set(mat_pot_dummy)
153 CALL dbcsr_deallocate_matrix_set(mat_l_nosym)
154 CALL dbcsr_deallocate_matrix_set(mat_l)
155
156 CALL timestop(handle)
157
158 END SUBROUTINE v_soc_xyz_from_pseudopotential
159
160! **************************************************************************************************
161!> \brief Spinor KS-matrix H_µν,σσ' = h_µν,σ*δ_σσ' + sum_α V^SOC_µν^(α)*Pauli-matrix^(α)_σσ', see
162!> Hartwigsen, Goedecker, Hutter, Eq.(18) (doi.org/10.1103/PhysRevB.58.3641)
163!> \param cfm_ks_spinor_ao ...
164!> \param fm_ks ...
165!> \param n_spin ...
166!> \param mat_V_SOC_xyz ...
167!> \param cfm_s_double ...
168!> \param fm_s ...
169!> \param cfm_SOC_spinor_ao ...
170! **************************************************************************************************
171 SUBROUTINE h_ks_spinor(cfm_ks_spinor_ao, fm_ks, n_spin, mat_V_SOC_xyz, cfm_s_double, fm_s, &
172 cfm_SOC_spinor_ao)
173 TYPE(cp_cfm_type) :: cfm_ks_spinor_ao
174 TYPE(cp_fm_type), DIMENSION(:) :: fm_ks
175 INTEGER :: n_spin
176 TYPE(dbcsr_p_type), DIMENSION(:) :: mat_v_soc_xyz
177 TYPE(cp_cfm_type), OPTIONAL :: cfm_s_double
178 TYPE(cp_fm_type), OPTIONAL :: fm_s
179 TYPE(cp_cfm_type), OPTIONAL :: cfm_soc_spinor_ao
180
181 CHARACTER(LEN=*), PARAMETER :: routinen = 'H_KS_spinor'
182
183 INTEGER :: handle, nao, s
184 TYPE(cp_fm_struct_type), POINTER :: str
185
186 CALL timeset(routinen, handle)
187
188 CALL cp_fm_get_info(fm_ks(1), nrow_global=nao)
189
190 CALL create_cfm_double(fm_ks(1), cfm_ks_spinor_ao)
191 CALL cp_cfm_set_all(cfm_ks_spinor_ao, z_zero)
192
193 str => fm_ks(1)%matrix_struct
194
195 s = nao + 1
196
197 CALL add_dbcsr_submat(cfm_ks_spinor_ao, mat_v_soc_xyz(1)%matrix, str, s, 1, z_one, .true.)
198 CALL add_dbcsr_submat(cfm_ks_spinor_ao, mat_v_soc_xyz(2)%matrix, str, s, 1, gaussi, .true.)
199 CALL add_dbcsr_submat(cfm_ks_spinor_ao, mat_v_soc_xyz(3)%matrix, str, 1, 1, z_one, .false.)
200 CALL add_dbcsr_submat(cfm_ks_spinor_ao, mat_v_soc_xyz(3)%matrix, str, s, s, -z_one, .false.)
201
202 IF (PRESENT(cfm_soc_spinor_ao)) THEN
203 CALL cp_cfm_create(cfm_soc_spinor_ao, cfm_ks_spinor_ao%matrix_struct)
204 CALL cp_cfm_to_cfm(cfm_ks_spinor_ao, cfm_soc_spinor_ao)
205 END IF
206
207 CALL add_fm_submat(cfm_ks_spinor_ao, fm_ks(1), 1, 1)
208
209 SELECT CASE (n_spin)
210 CASE (1)
211 CALL add_fm_submat(cfm_ks_spinor_ao, fm_ks(1), s, s)
212 CASE (2)
213 cpassert(SIZE(fm_ks) == 2)
214 CALL add_fm_submat(cfm_ks_spinor_ao, fm_ks(2), s, s)
215 CASE DEFAULT
216 cpabort("We have either one or two spin channels.")
217 END SELECT
218
219 IF (PRESENT(cfm_s_double)) THEN
220 cpassert(PRESENT(fm_s))
221 CALL create_cfm_double(fm_s, cfm_s_double)
222 CALL cp_cfm_set_all(cfm_s_double, z_zero)
223 CALL add_fm_submat(cfm_s_double, fm_s, 1, 1)
224 CALL add_fm_submat(cfm_s_double, fm_s, s, s)
225 END IF
226
227 CALL timestop(handle)
228
229 END SUBROUTINE h_ks_spinor
230
231! **************************************************************************************************
232!> \brief Remove SOC outside of energy window (otherwise, numerical problems arise
233!> because energetically low semicore states and energetically very high
234!> unbound states couple to the states around the Fermi level).
235!> This routine is for mat_V_SOC_xyz being in the atomic-orbital (ao) basis.
236!> \param mat_V_SOC_xyz ...
237!> \param e_win ...
238!> \param fm_mo_coeff ...
239!> \param homo ...
240!> \param eigenval ...
241!> \param fm_s ...
242! **************************************************************************************************
243 SUBROUTINE remove_soc_outside_energy_window_ao(mat_V_SOC_xyz, e_win, fm_mo_coeff, homo, &
244 eigenval, fm_s)
245 TYPE(dbcsr_p_type), DIMENSION(:) :: mat_v_soc_xyz
246 REAL(kind=dp) :: e_win
247 TYPE(cp_fm_type) :: fm_mo_coeff
248 INTEGER :: homo
249 REAL(kind=dp), DIMENSION(:) :: eigenval
250 TYPE(cp_fm_type) :: fm_s
251
252 CHARACTER(LEN=*), PARAMETER :: routinen = 'remove_soc_outside_energy_window_ao'
253
254 INTEGER :: handle, i_glob, iib, j_glob, jjb, nao, &
255 ncol_local, nrow_local, xyz
256 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
257 REAL(kind=dp) :: e_homo, e_i, e_j, e_lumo
258 TYPE(cp_fm_type) :: fm_v_ao, fm_v_mo, fm_work
259
260 CALL timeset(routinen, handle)
261
262 CALL cp_fm_create(fm_work, fm_s%matrix_struct)
263 CALL cp_fm_create(fm_v_ao, fm_s%matrix_struct)
264 CALL cp_fm_create(fm_v_mo, fm_s%matrix_struct)
265
266 CALL cp_fm_get_info(matrix=fm_s, &
267 nrow_local=nrow_local, &
268 ncol_local=ncol_local, &
269 row_indices=row_indices, &
270 col_indices=col_indices)
271
272 nao = SIZE(eigenval)
273
274 e_homo = eigenval(homo)
275 e_lumo = eigenval(homo + 1)
276
277 DO xyz = 1, 3
278
279 CALL copy_dbcsr_to_fm(mat_v_soc_xyz(xyz)%matrix, fm_v_ao)
280
281 ! V_MO = C^T*V_AO*C
282 CALL parallel_gemm(transa="N", transb="N", m=nao, n=nao, k=nao, alpha=1.0_dp, &
283 matrix_a=fm_v_ao, matrix_b=fm_mo_coeff, beta=0.0_dp, matrix_c=fm_work)
284
285 CALL parallel_gemm(transa="T", transb="N", m=nao, n=nao, k=nao, alpha=1.0_dp, &
286 matrix_a=fm_mo_coeff, matrix_b=fm_work, beta=0.0_dp, matrix_c=fm_v_mo)
287
288 DO jjb = 1, ncol_local
289 j_glob = col_indices(jjb)
290 DO iib = 1, nrow_local
291 i_glob = row_indices(iib)
292
293 e_i = eigenval(i_glob)
294 e_j = eigenval(j_glob)
295
296 IF (e_i < e_homo - 0.5_dp*e_win .OR. e_i > e_lumo + 0.5_dp*e_win .OR. &
297 e_j < e_homo - 0.5_dp*e_win .OR. e_j > e_lumo + 0.5_dp*e_win) THEN
298 fm_v_mo%local_data(iib, jjb) = 0.0_dp
299 END IF
300
301 END DO
302 END DO
303
304 ! V_AO = S*C*V_MO*C^T*S
305 CALL parallel_gemm(transa="N", transb="T", m=nao, n=nao, k=nao, alpha=1.0_dp, &
306 matrix_a=fm_v_mo, matrix_b=fm_mo_coeff, beta=0.0_dp, matrix_c=fm_work)
307
308 CALL parallel_gemm(transa="N", transb="N", m=nao, n=nao, k=nao, alpha=1.0_dp, &
309 matrix_a=fm_mo_coeff, matrix_b=fm_work, beta=0.0_dp, matrix_c=fm_v_ao)
310
311 CALL parallel_gemm(transa="N", transb="N", m=nao, n=nao, k=nao, alpha=1.0_dp, &
312 matrix_a=fm_s, matrix_b=fm_v_ao, beta=0.0_dp, matrix_c=fm_work)
313
314 CALL parallel_gemm(transa="N", transb="N", m=nao, n=nao, k=nao, alpha=1.0_dp, &
315 matrix_a=fm_work, matrix_b=fm_s, beta=0.0_dp, matrix_c=fm_v_ao)
316
317 CALL copy_fm_to_dbcsr(fm_v_ao, mat_v_soc_xyz(xyz)%matrix)
318
319 END DO
320
321 CALL cp_fm_release(fm_work)
322 CALL cp_fm_release(fm_v_ao)
323 CALL cp_fm_release(fm_v_mo)
324
325 CALL timestop(handle)
326
327 END SUBROUTINE remove_soc_outside_energy_window_ao
328
329! **************************************************************************************************
330!> \brief ...
331!> \param cfm_ks_spinor ...
332!> \param e_win ...
333!> \param eigenval ...
334!> \param E_HOMO ...
335!> \param E_LUMO ...
336! **************************************************************************************************
337 SUBROUTINE remove_soc_outside_energy_window_mo(cfm_ks_spinor, e_win, eigenval, E_HOMO, E_LUMO)
338 TYPE(cp_cfm_type) :: cfm_ks_spinor
339 REAL(kind=dp) :: e_win
340 REAL(kind=dp), DIMENSION(:) :: eigenval
341 REAL(kind=dp) :: e_homo, e_lumo
342
343 CHARACTER(LEN=*), PARAMETER :: routinen = 'remove_soc_outside_energy_window_mo'
344
345 INTEGER :: handle, i_glob, iib, j_glob, jjb, &
346 ncol_global, ncol_local, nrow_global, &
347 nrow_local
348 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
349 REAL(kind=dp) :: e_i, e_j
350
351 ! Remove SOC outside of energy window (otherwise, numerical problems arise
352 ! because energetically low semicore states and energetically very high
353 ! unbound states couple to the states around the Fermi level).
354 ! This routine is for cfm_ks_spinor being in the molecular-orbital (mo) with
355 ! corresponding eigenvalues "eigenval".
356
357 CALL timeset(routinen, handle)
358
359 CALL cp_cfm_get_info(matrix=cfm_ks_spinor, &
360 nrow_global=nrow_global, &
361 ncol_global=ncol_global, &
362 nrow_local=nrow_local, &
363 ncol_local=ncol_local, &
364 row_indices=row_indices, &
365 col_indices=col_indices)
366
367 cpassert(nrow_global == SIZE(eigenval))
368 cpassert(ncol_global == SIZE(eigenval))
369
370 DO jjb = 1, ncol_local
371 j_glob = col_indices(jjb)
372 DO iib = 1, nrow_local
373 i_glob = row_indices(iib)
374
375 e_i = eigenval(i_glob)
376 e_j = eigenval(j_glob)
377
378 IF (e_i < e_homo - 0.5_dp*e_win .OR. e_i > e_lumo + 0.5_dp*e_win .OR. &
379 e_j < e_homo - 0.5_dp*e_win .OR. e_j > e_lumo + 0.5_dp*e_win) THEN
380 cfm_ks_spinor%local_data(iib, jjb) = 0.0_dp
381 END IF
382
383 END DO
384 END DO
385
386 CALL timestop(handle)
387
388 END SUBROUTINE remove_soc_outside_energy_window_mo
389
390END MODULE soc_pseudopotential_methods
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:55
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
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
core_ppnl
Calculation of the non-local pseudopotential contribution to the core Hamiltonian <a|V(non-local)|b> ...
Definition core_ppnl.F:15
core_ppnl::build_core_ppnl
subroutine, public build_core_ppnl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sap_ppnl, eps_ppnl, nimages, cell_to_index, basis_type, deltar, matrix_l)
...
Definition core_ppnl.F:89
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:607
cp_cfm_types::cp_cfm_set_all
subroutine, public cp_cfm_set_all(matrix, alpha, beta)
Set all elements of the full matrix to alpha. Besides, set all diagonal matrix elements to beta (if g...
Definition cp_cfm_types.F:179
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::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_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
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
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:142
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
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_force_types
Definition qs_force_types.F:13
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
soc_pseudopotential_methods
Definition soc_pseudopotential_methods.F:8
soc_pseudopotential_methods::h_ks_spinor
subroutine, public h_ks_spinor(cfm_ks_spinor_ao, fm_ks, n_spin, mat_v_soc_xyz, cfm_s_double, fm_s, cfm_soc_spinor_ao)
Spinor KS-matrix H_µν,σσ' = h_µν,σ*δ_σσ' + sum_α V^SOC_µν^(α)*Pauli-matrix^(α)_σσ',...
Definition soc_pseudopotential_methods.F:173
soc_pseudopotential_methods::v_soc_xyz_from_pseudopotential
subroutine, public v_soc_xyz_from_pseudopotential(qs_env, mat_v_soc_xyz)
Compute V^SOC_µν^(α) = ħ/2 < ϕ_µ | sum_ℓ ΔV_ℓ^SO(r,r') L^(α) | ϕ_ν >, α = x, y, z,...
Definition soc_pseudopotential_methods.F:74
soc_pseudopotential_methods::remove_soc_outside_energy_window_ao
subroutine, public remove_soc_outside_energy_window_ao(mat_v_soc_xyz, e_win, fm_mo_coeff, homo, eigenval, fm_s)
Remove SOC outside of energy window (otherwise, numerical problems arise because energetically low se...
Definition soc_pseudopotential_methods.F:245
soc_pseudopotential_methods::remove_soc_outside_energy_window_mo
subroutine, public remove_soc_outside_energy_window_mo(cfm_ks_spinor, e_win, eigenval, e_homo, e_lumo)
...
Definition soc_pseudopotential_methods.F:338
soc_pseudopotential_utils
Definition soc_pseudopotential_utils.F:8
soc_pseudopotential_utils::add_dbcsr_submat
subroutine, public add_dbcsr_submat(cfm_mat_target, mat_source, fm_struct_source, nstart_row, nstart_col, factor, add_also_herm_conj)
...
Definition soc_pseudopotential_utils.F:60
soc_pseudopotential_utils::add_fm_submat
subroutine, public add_fm_submat(cfm_mat_target, fm_mat_source, nstart_row, nstart_col)
...
Definition soc_pseudopotential_utils.F:167
soc_pseudopotential_utils::create_cfm_double
subroutine, public create_cfm_double(fm_orig, cfm_double)
...
Definition soc_pseudopotential_utils.F:321
virial_types
Definition virial_types.F:13
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:68
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
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
virial_types::virial_type
Definition virial_types.F:26