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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpao_methods.F185 CALL get_qs_env(qs_env, matrix_s=matrix_s)
235 template=matrix_s(1)%matrix)
266 matrix_s=matrix_s, &
328 CALL get_qs_env(qs_env, natom=natoms, matrix_s=matrix_s)
409 matrix_s=matrix_s, &
418 template=matrix_s(1)%matrix)
577 matrix_s=matrix_s, &
627 CALL get_qs_env(qs_env, matrix_s=matrix_s)
712 matrix_s=matrix_s, &
1055 CALL get_qs_env(qs_env, dft_control=dft_control, matrix_s=matrix_s)
[all …]
H A Dqs_ot_types.F302 SUBROUTINE qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k) argument
304 TYPE(dbcsr_type), POINTER :: matrix_s local
400 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0, template=matrix_s, n=k, &
408 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x, template=matrix_s, n=k, &
412 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx, template=matrix_s, n=k, &
416 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx, template=matrix_s, n=k, &
421 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx, template=matrix_s, n=k, &
434 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_p, template=matrix_s, m=k, n=k, &
438 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_r, template=matrix_s, m=k, n=k, &
520 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%p_k_k_sym, template=matrix_s, m=k, n=k, &
[all …]
H A Dpreconditioner_makes.F98 IF (PRESENT(matrix_s)) THEN
108 IF (.NOT. PRESENT(matrix_s)) &
120 matrix_s=matrix_s)
125 IF (PRESENT(matrix_s)) THEN
155 CPASSERT(ASSOCIATED(matrix_s))
189 CPASSERT(ASSOCIATED(matrix_s))
248 CALL copy_dbcsr_to_fm(matrix_s, fm_s)
721 IF (PRESENT(matrix_s)) THEN
756 IF (PRESENT(matrix_s)) THEN
759 matrices(2)%matrix => matrix_s
[all …]
H A Dpreconditioner_solvers.F68 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_s local
83 CALL make_full_inverse_cholesky(preconditioner_env, matrix_s)
88 CALL make_full_fact_cholesky(preconditioner_env, matrix_s)
123 SUBROUTINE make_full_inverse_cholesky(preconditioner_env, matrix_s) argument
126 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_s local
154 IF (PRESENT(matrix_s)) THEN
155 CALL copy_dbcsr_to_fm(matrix_s, fm)
176 SUBROUTINE make_full_fact_cholesky(preconditioner_env, matrix_s) argument
179 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_s local
203 IF (PRESENT(matrix_s)) THEN
[all …]
H A Ddm_ls_scf_methods.F68 SUBROUTINE ls_scf_init_matrix_S(matrix_s, ls_scf_env) argument
69 TYPE(dbcsr_type) :: matrix_s local
92 CALL dbcsr_set(ls_scf_env%matrix_s, 0.0_dp)
93 CALL dbcsr_add_on_diag(ls_scf_env%matrix_s, 1.0_dp)
95 … CALL matrix_qs_to_ls(ls_scf_env%matrix_s, matrix_s, ls_scf_env%ls_mstruct, covariant=.TRUE.)
98 CALL dbcsr_filter(ls_scf_env%matrix_s, ls_scf_env%eps_filter)
106 CALL compute_matrix_preconditioner(ls_scf_env%matrix_s, &
144 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, &
214 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_s local
238 CALL dbcsr_create(matrix_bs, template=matrix_s)
[all …]
H A Dqs_scf_loop_utils.F147 matrix_s=matrix_s, energy=energy, &
200 matrix_ks, matrix_s, scf_section, diis_step)
205 CALL do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
211 matrix_s, scf_control, scf_section, &
215 matrix_s, scf_control, scf_section, &
230 CALL do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
240 CALL do_ot_diag(scf_env, mos, matrix_ks, matrix_s, &
315 NULLIFY (dft_control, kpoints, matrix_ks, matrix_s)
390 matrix_s, energy_only, has_unit_metric) argument
399 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s local
[all …]
H A Dqs_overlap.F222 IF (PRESENT(matrix_s)) THEN
531 CALL dbcsr_finalize(matrix_s(i)%matrix)
532 CALL dbcsr_filter(matrix_s(i)%matrix, &
612 CALL dbcsr_allocate_matrix_set(matrix_s, 1)
755 CALL dbcsr_finalize(matrix_s(1)%matrix)
1020 maxs = SIZE(matrix_s)
1056 ALLOCATE (matrix_s(i)%matrix)
1057 CALL dbcsr_create(matrix=matrix_s(i)%matrix, &
1128 DO i2 = 1, SIZE(matrix_s, 2)
1129 DO i1 = 1, SIZE(matrix_s, 1)
[all …]
H A Dqs_ks_apply_restraints.F143 ks_matrix, matrix_s, rho, mulliken_order_p) argument
149 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_s local
163 CPASSERT(SIZE(matrix_s, 2) == 1)
169 … para_env, matrix_s(1, 1)%matrix, rho_ao, energy=energy%mulliken, &
174 … para_env, matrix_s(1, 1)%matrix, rho_ao, energy=energy%mulliken, &
191 SUBROUTINE qs_ks_s2_restraint(dft_control, qs_env, matrix_s, & argument
196 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s local
213 CPASSERT(SIZE(matrix_s, 2) == 1)
228 smat => matrix_s(:, 1)
H A Ds_square_methods.F63 SUBROUTINE compute_s_square(mos, matrix_s, s_square, s_square_ideal, & argument
66 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s local
113 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, c_beta, matrix_sc_b, nb)
139 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, c_alpha, matrix_sc_a, na)
166 SUBROUTINE s2_restraint(mos, matrix_s, mo_derivs, energy, & argument
170 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s local
186 CALL compute_s_square(mos, matrix_s, s_square, s_square_ideal)
188 CALL compute_s_square(mos, matrix_s, s_square, s_square_ideal, &
H A Ddm_ls_scf.F148 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_w local
166 matrix_s=matrix_s, &
183 CALL matrix_ls_create(matrix_ls=ls_scf_env%matrix_s, matrix_qs=matrix_s(1)%matrix, &
207 CALL ls_scf_init_matrix_s(matrix_s(1)%matrix, ls_scf_env)
217 CALL pexsi_init_scf(ks_env, ls_scf_env%pexsi, matrix_s(1)%matrix)
221 CALL transport_initialize(ks_env, qs_env%transport_env, matrix_s(1)%matrix)
328 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, &
415 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, &
459 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
504 CALL get_qs_env(qs_env, matrix_s=matrix_s)
[all …]
H A Doptbas_fenv_manipulation.F275 SUBROUTINE calculate_overlap_inverse(matrix_s, matrix_s_inv, para_env, context) argument
276 TYPE(dbcsr_type), POINTER :: matrix_s local
288 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
294 CALL copy_dbcsr_to_fm(matrix_s, matrix_s_inv)
316 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit, & local
323 matrix_s=matrix_s, &
325 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s, &
330 CALL set_ks_env(ks_env, matrix_s=matrix_s)
337 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit, &
342 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit_vs_orb, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpao_methods.F185 CALL get_qs_env(qs_env, matrix_s=matrix_s)
235 template=matrix_s(1)%matrix)
266 matrix_s=matrix_s, &
328 CALL get_qs_env(qs_env, natom=natoms, matrix_s=matrix_s)
409 matrix_s=matrix_s, &
418 template=matrix_s(1)%matrix)
577 matrix_s=matrix_s, &
627 CALL get_qs_env(qs_env, matrix_s=matrix_s)
712 matrix_s=matrix_s, &
1055 CALL get_qs_env(qs_env, dft_control=dft_control, matrix_s=matrix_s)
[all …]
H A Dqs_ot_types.F302 SUBROUTINE qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k) argument
304 TYPE(dbcsr_type), POINTER :: matrix_s local
400 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0, template=matrix_s, n=k, &
408 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x, template=matrix_s, n=k, &
412 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx, template=matrix_s, n=k, &
416 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx, template=matrix_s, n=k, &
421 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx, template=matrix_s, n=k, &
434 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_p, template=matrix_s, m=k, n=k, &
438 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_r, template=matrix_s, m=k, n=k, &
520 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%p_k_k_sym, template=matrix_s, m=k, n=k, &
[all …]
H A Dpreconditioner_makes.F98 IF (PRESENT(matrix_s)) THEN
108 IF (.NOT. PRESENT(matrix_s)) &
120 matrix_s=matrix_s)
125 IF (PRESENT(matrix_s)) THEN
155 CPASSERT(ASSOCIATED(matrix_s))
189 CPASSERT(ASSOCIATED(matrix_s))
248 CALL copy_dbcsr_to_fm(matrix_s, fm_s)
721 IF (PRESENT(matrix_s)) THEN
756 IF (PRESENT(matrix_s)) THEN
759 matrices(2)%matrix => matrix_s
[all …]
H A Dpreconditioner_solvers.F68 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_s local
83 CALL make_full_inverse_cholesky(preconditioner_env, matrix_s)
88 CALL make_full_fact_cholesky(preconditioner_env, matrix_s)
123 SUBROUTINE make_full_inverse_cholesky(preconditioner_env, matrix_s) argument
126 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_s local
154 IF (PRESENT(matrix_s)) THEN
155 CALL copy_dbcsr_to_fm(matrix_s, fm)
176 SUBROUTINE make_full_fact_cholesky(preconditioner_env, matrix_s) argument
179 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_s local
203 IF (PRESENT(matrix_s)) THEN
[all …]
H A Ddm_ls_scf_methods.F71 SUBROUTINE ls_scf_init_matrix_S(matrix_s, ls_scf_env) argument
72 TYPE(dbcsr_type) :: matrix_s local
95 CALL dbcsr_set(ls_scf_env%matrix_s, 0.0_dp)
96 CALL dbcsr_add_on_diag(ls_scf_env%matrix_s, 1.0_dp)
98 … CALL matrix_qs_to_ls(ls_scf_env%matrix_s, matrix_s, ls_scf_env%ls_mstruct, covariant=.TRUE.)
101 CALL dbcsr_filter(ls_scf_env%matrix_s, ls_scf_env%eps_filter)
109 CALL compute_matrix_preconditioner(ls_scf_env%matrix_s, &
147 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, &
217 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_s local
241 CALL dbcsr_create(matrix_bs, template=matrix_s)
[all …]
H A Dqs_scf_loop_utils.F147 matrix_s=matrix_s, energy=energy, &
166 matrix_ks, matrix_s, scf_section, diis_step)
171 CALL do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
177 matrix_s, scf_control, scf_section, &
181 matrix_s, scf_control, scf_section, &
196 CALL do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
206 CALL do_ot_diag(scf_env, mos, matrix_ks, matrix_s, &
281 NULLIFY (dft_control, kpoints, matrix_ks, matrix_s)
356 matrix_s, energy_only, has_unit_metric) argument
365 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s local
[all …]
H A Dqs_ks_apply_restraints.F143 ks_matrix, matrix_s, rho, mulliken_order_p) argument
149 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_s local
163 CPASSERT(SIZE(matrix_s, 2) == 1)
169 … para_env, matrix_s(1, 1)%matrix, rho_ao, energy=energy%mulliken, &
174 … para_env, matrix_s(1, 1)%matrix, rho_ao, energy=energy%mulliken, &
191 SUBROUTINE qs_ks_s2_restraint(dft_control, qs_env, matrix_s, & argument
196 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s local
213 CPASSERT(SIZE(matrix_s, 2) == 1)
228 smat => matrix_s(:, 1)
H A Ds_square_methods.F63 SUBROUTINE compute_s_square(mos, matrix_s, s_square, s_square_ideal, & argument
66 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s local
113 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, c_beta, matrix_sc_b, nb)
139 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, c_alpha, matrix_sc_a, na)
166 SUBROUTINE s2_restraint(mos, matrix_s, mo_derivs, energy, & argument
170 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s local
186 CALL compute_s_square(mos, matrix_s, s_square, s_square_ideal)
188 CALL compute_s_square(mos, matrix_s, s_square, s_square_ideal, &
H A Ddm_ls_scf.F148 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_w local
166 matrix_s=matrix_s, &
183 CALL matrix_ls_create(matrix_ls=ls_scf_env%matrix_s, matrix_qs=matrix_s(1)%matrix, &
207 CALL ls_scf_init_matrix_s(matrix_s(1)%matrix, ls_scf_env)
217 CALL pexsi_init_scf(ks_env, ls_scf_env%pexsi, matrix_s(1)%matrix)
221 CALL transport_initialize(ks_env, qs_env%transport_env, matrix_s(1)%matrix)
328 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, &
415 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, &
459 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s local
504 CALL get_qs_env(qs_env, matrix_s=matrix_s)
[all …]
H A Dqs_overlap.F173 IF (PRESENT(matrix_s)) THEN
228 CALL dbcsr_allocate_matrix_set(matrix_s, maxder)
444 CALL dbcsr_finalize(matrix_s(i)%matrix)
445 CALL dbcsr_filter(matrix_s(i)%matrix, &
524 CALL dbcsr_allocate_matrix_set(matrix_s, 1)
646 CALL dbcsr_finalize(matrix_s(1)%matrix)
896 maxs = SIZE(matrix_s)
932 ALLOCATE (matrix_s(i)%matrix)
1004 DO i2 = 1, SIZE(matrix_s, 2)
1005 DO i1 = 1, SIZE(matrix_s, 1)
[all …]
H A Doptbas_fenv_manipulation.F275 SUBROUTINE calculate_overlap_inverse(matrix_s, matrix_s_inv, para_env, context) argument
276 TYPE(dbcsr_type), POINTER :: matrix_s local
288 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
294 CALL copy_dbcsr_to_fm(matrix_s, matrix_s_inv)
316 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit, & local
323 matrix_s=matrix_s, &
325 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s, &
330 CALL set_ks_env(ks_env, matrix_s=matrix_s)
337 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit, &
342 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit_vs_orb, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/
H A Drt_hfx_utils.F55 matrix_s, matrix_s_aux, rho_ao_im, & local
64 NULLIFY (ks_env, matrix_s, matrix_ks_im, dft_control, sab_orb, rtp, rho, rho_ao_im)
71 matrix_s=matrix_s, &
77 CALL rebuild_matrices(rho_ao_im, matrix_ks_im, sab_orb, matrix_s, &
107 SUBROUTINE rebuild_matrices(matrix_p, matrix_ks, sab_orb, matrix_s, nspins) argument
111 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s local
126 CALL dbcsr_create(matrix=matrix_p(i)%matrix, template=matrix_s(1)%matrix, &
139 CALL dbcsr_create(matrix=matrix_ks(i)%matrix, template=matrix_s(1)%matrix, &
/dports/science/cp2k-data/cp2k-7.1.0/src/emd/
H A Drt_hfx_utils.F55 matrix_s, matrix_s_aux, rho_ao_im, & local
64 NULLIFY (ks_env, matrix_s, matrix_ks_im, dft_control, sab_orb, rtp, rho, rho_ao_im)
71 matrix_s=matrix_s, &
77 CALL rebuild_matrices(rho_ao_im, matrix_ks_im, sab_orb, matrix_s, &
107 SUBROUTINE rebuild_matrices(matrix_p, matrix_ks, sab_orb, matrix_s, nspins) argument
111 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s local
126 CALL dbcsr_create(matrix=matrix_p(i)%matrix, template=matrix_s(1)%matrix, &
139 CALL dbcsr_create(matrix=matrix_ks(i)%matrix, template=matrix_s(1)%matrix, &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Drt_propagation.F188 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_new, rho_old local
194 NULLIFY (matrix_s, dft_control)
200 matrix_s=matrix_s, &
210 CALL build_dftb_overlap(qs_env, 1, matrix_s)
402 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s local
405 NULLIFY (matrix_s, dft_control)
419 CALL get_qs_env(qs_env, matrix_s=matrix_s)
420 … CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
450 CALL get_qs_env(qs_env, matrix_s=matrix_s)
451 … CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &

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