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Searched refs:matrix_sc0 (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpreconditioner_makes.F423 CALL cp_fm_create(matrix_sc0, matrix_c0%matrix_struct, name="sc0")
424 CALL cp_dbcsr_sm_fm_multiply(matrix_s, matrix_c0, matrix_sc0, k)
463 CALL cp_gemm('N', 'T', n, n, k, -1.0_dp, matrix_hc0, matrix_sc0, 1.0_dp, matrix_tmp)
478 CALL cp_fm_to_fm(matrix_sc0, matrix_hc0)
480 CALL cp_gemm('N', 'T', n, n, k, 1.0_dp, matrix_hc0, matrix_sc0, 1.0_dp, matrix_tmp)
526 CALL cp_fm_release(matrix_sc0)
584 CALL cp_fm_create(matrix_sc0, matrix_c0%matrix_struct, name="sc0")
585 CALL cp_fm_to_fm(matrix_c0, matrix_sc0)
626 CALL cp_fm_to_fm(matrix_sc0, matrix_hc0)
628 CALL cp_gemm('N', 'T', n, n, k, 1.0_dp, matrix_hc0, matrix_sc0, 1.0_dp, matrix_tmp)
[all …]
H A Dqs_ot_eigensolver.F203 … CALL dbcsr_copy_columns_hack(qs_ot_env(1)%matrix_sc0, matrix_s_ortho, ortho_space_k, 1, 1, &
206 … CALL dbcsr_copy_columns_hack(qs_ot_env(1)%matrix_sc0, matrix_c, k, 1, ortho_space_k + 1, &
219 0.0_dp, qs_ot_env(1)%matrix_sc0)
221 CALL make_basis_sv(qs_ot_env(1)%matrix_c0, k, qs_ot_env(1)%matrix_sc0, &
H A Dqs_ot_scf.F404 0.0_dp, qs_ot_env(ispin)%matrix_sc0)
406 CALL dbcsr_copy(qs_ot_env(ispin)%matrix_sc0, qs_ot_env(ispin)%matrix_c0)
432 CALL dbcsr_copy(qs_ot_env(ispin)%matrix_sx, qs_ot_env(ispin)%matrix_sc0)
H A Dqs_ot_types.F140 TYPE(dbcsr_type), POINTER :: matrix_c0, matrix_sc0, matrix_psc0 component
380 NULLIFY (qs_ot_env%matrix_sc0)
403 CALL dbcsr_init_p(qs_ot_env%matrix_sc0)
404 … CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0, template=matrix_s, n=my_ortho_k, &
662 IF (ASSOCIATED(qs_ot_env%matrix_sc0)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0)
H A Dqs_ot.F80 CALL dbcsr_copy(qs_ot_env%matrix_psc0, qs_ot_env%matrix_sc0, 'matrix_psc0')
1118 CALL dbcsr_get_info(qs_ot_env%matrix_sc0, nfullcols_total=ortho_k)
1123 matrix_target => qs_ot_env%matrix_sc0
1131 CALL apply_preconditioner(qs_ot_env%preconditioner, qs_ot_env%matrix_sc0, &
1135 qs_ot_env%matrix_sc0, matrix_target, &
1148 CALL dbcsr_multiply('N', 'N', -rone, qs_ot_env%matrix_sc0, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpreconditioner_makes.F423 CALL cp_fm_create(matrix_sc0, matrix_c0%matrix_struct, name="sc0")
424 CALL cp_dbcsr_sm_fm_multiply(matrix_s, matrix_c0, matrix_sc0, k)
463 CALL cp_gemm('N', 'T', n, n, k, -1.0_dp, matrix_hc0, matrix_sc0, 1.0_dp, matrix_tmp)
478 CALL cp_fm_to_fm(matrix_sc0, matrix_hc0)
480 CALL cp_gemm('N', 'T', n, n, k, 1.0_dp, matrix_hc0, matrix_sc0, 1.0_dp, matrix_tmp)
526 CALL cp_fm_release(matrix_sc0)
584 CALL cp_fm_create(matrix_sc0, matrix_c0%matrix_struct, name="sc0")
585 CALL cp_fm_to_fm(matrix_c0, matrix_sc0)
626 CALL cp_fm_to_fm(matrix_sc0, matrix_hc0)
628 CALL cp_gemm('N', 'T', n, n, k, 1.0_dp, matrix_hc0, matrix_sc0, 1.0_dp, matrix_tmp)
[all …]
H A Dqs_ot_eigensolver.F203 … CALL dbcsr_copy_columns_hack(qs_ot_env(1)%matrix_sc0, matrix_s_ortho, ortho_space_k, 1, 1, &
206 … CALL dbcsr_copy_columns_hack(qs_ot_env(1)%matrix_sc0, matrix_c, k, 1, ortho_space_k + 1, &
219 0.0_dp, qs_ot_env(1)%matrix_sc0)
221 CALL make_basis_sv(qs_ot_env(1)%matrix_c0, k, qs_ot_env(1)%matrix_sc0, &
H A Dqs_ot_scf.F404 0.0_dp, qs_ot_env(ispin)%matrix_sc0)
406 CALL dbcsr_copy(qs_ot_env(ispin)%matrix_sc0, qs_ot_env(ispin)%matrix_c0)
432 CALL dbcsr_copy(qs_ot_env(ispin)%matrix_sx, qs_ot_env(ispin)%matrix_sc0)
H A Dqs_ot_types.F140 TYPE(dbcsr_type), POINTER :: matrix_c0, matrix_sc0, matrix_psc0 component
380 NULLIFY (qs_ot_env%matrix_sc0)
403 CALL dbcsr_init_p(qs_ot_env%matrix_sc0)
404 … CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0, template=matrix_s, n=my_ortho_k, &
662 IF (ASSOCIATED(qs_ot_env%matrix_sc0)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0)
H A Dqs_ot.F80 CALL dbcsr_copy(qs_ot_env%matrix_psc0, qs_ot_env%matrix_sc0, 'matrix_psc0')
1118 CALL dbcsr_get_info(qs_ot_env%matrix_sc0, nfullcols_total=ortho_k)
1123 matrix_target => qs_ot_env%matrix_sc0
1131 CALL apply_preconditioner(qs_ot_env%preconditioner, qs_ot_env%matrix_sc0, &
1135 qs_ot_env%matrix_sc0, matrix_target, &
1148 CALL dbcsr_multiply('N', 'N', -rone, qs_ot_env%matrix_sc0, &