/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | preconditioner_makes.F | 423 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 …]
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H A D | qs_ot_eigensolver.F | 203 … 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, &
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H A D | qs_ot_scf.F | 404 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)
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H A D | qs_ot_types.F | 140 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)
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H A D | qs_ot.F | 80 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | preconditioner_makes.F | 423 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 …]
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H A D | qs_ot_eigensolver.F | 203 … 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, &
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H A D | qs_ot_scf.F | 404 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)
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H A D | qs_ot_types.F | 140 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)
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H A D | qs_ot.F | 80 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, &
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