/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | pao_methods.F | 185 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 …]
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H A D | qs_ot_types.F | 302 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 …]
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H A D | preconditioner_makes.F | 98 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 …]
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H A D | preconditioner_solvers.F | 68 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 …]
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H A D | dm_ls_scf_methods.F | 68 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 …]
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H A D | qs_scf_loop_utils.F | 147 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 …]
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H A D | qs_overlap.F | 222 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 …]
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H A D | qs_ks_apply_restraints.F | 143 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)
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H A D | s_square_methods.F | 63 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, &
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H A D | dm_ls_scf.F | 148 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 …]
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H A D | optbas_fenv_manipulation.F | 275 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | pao_methods.F | 185 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 …]
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H A D | qs_ot_types.F | 302 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 …]
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H A D | preconditioner_makes.F | 98 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 …]
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H A D | preconditioner_solvers.F | 68 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 …]
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H A D | dm_ls_scf_methods.F | 71 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 …]
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H A D | qs_scf_loop_utils.F | 147 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 …]
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H A D | qs_ks_apply_restraints.F | 143 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)
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H A D | s_square_methods.F | 63 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, &
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H A D | dm_ls_scf.F | 148 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 …]
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H A D | qs_overlap.F | 173 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 …]
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H A D | optbas_fenv_manipulation.F | 275 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, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
H A D | rt_hfx_utils.F | 55 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
H A D | rt_hfx_utils.F | 55 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | rt_propagation.F | 188 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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