/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | se_fock_matrix_dbg.F | 39 SUBROUTINE dbg_energy_coulomb_lr(energy, ks_matrix, nspins, qs_env, matrix_p, & argument 45 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p local
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H A D | ct_types.F | 101 TYPE(dbcsr_type), POINTER :: matrix_p => NULL() component 213 … p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, & argument 228 matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v local 335 … p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, & argument 352 matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v, & local
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H A D | dm_ls_scf_methods.F | 379 SUBROUTINE density_matrix_sign(matrix_p, mu, fixed_mu, sign_method, sign_order, matrix_ks, & argument 383 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p local 478 … SUBROUTINE density_matrix_sign_fixed_mu(matrix_p, trace, mu, sign_method, sign_order, matrix_ks, & argument 482 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p local 614 SUBROUTINE density_matrix_trs4(matrix_p, matrix_ks, matrix_s_sqrt_inv, & argument 619 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p local 911 SUBROUTINE density_matrix_tc2(matrix_p, matrix_ks, matrix_s_sqrt_inv, & argument 915 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p local 1178 …SUBROUTINE compute_homo_lumo(matrix_k, matrix_p, eps_min, eps_max, threshold, max_iter_lanczos, ep… argument 1179 TYPE(dbcsr_type) :: matrix_k, matrix_p local
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H A D | qs_kinetic.F | 89 basis_type, sab_nl, calculate_forces, matrix_p, matrixkp_p, & argument 102 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_p local 132 … sab_nl, calculate_forces, matrix_p, matrixkp_p, eps_filter, natom) argument 144 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_p local
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H A D | se_fock_matrix_exchange.F | 75 SUBROUTINE build_fock_matrix_exchange(qs_env, ks_matrix, matrix_p, calculate_forces, & argument 79 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
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H A D | dm_ls_scf_types.F | 56 TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p component 131 TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p component
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H A D | pexsi_types.F | 230 SUBROUTINE convert_nspin_cp2k_pexsi(direction, numElectron, matrix_p, matrix_w, kTS) argument 233 TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: matrix_p local
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H A D | qs_o3c_methods.F | 45 SUBROUTINE calculate_o3c_integrals(o3c, calculate_forces, matrix_p) argument 49 POINTER :: matrix_p local 313 SUBROUTINE contract12_o3c(o3c, matrix_p) argument 315 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p local
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H A D | ec_env_types.F | 80 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p component
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H A D | qs_core_hamiltonian.F | 172 … TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_t, & local 440 SUBROUTINE core_matrices(qs_env, matrix_h, matrix_p, calculate_forces, nder) argument 443 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p local
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H A D | almo_scf_qs.F | 641 SUBROUTINE almo_dm_to_qs_env(qs_env, matrix_p, mat_distr_aos) argument 643 TYPE(dbcsr_type), DIMENSION(:) :: matrix_p local 687 SUBROUTINE almo_dm_to_qs_ks(qs_env, matrix_p, energy_total, mat_distr_aos, smear, kTS_sum) argument 689 TYPE(dbcsr_type), DIMENSION(:) :: matrix_p local 751 SUBROUTINE almo_dm_to_almo_ks(qs_env, matrix_p, matrix_ks, energy_total, eps_filter, & argument 755 TYPE(dbcsr_type), DIMENSION(:) :: matrix_p, matrix_ks local
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H A D | se_fock_matrix_coulomb.F | 117 SUBROUTINE build_fock_matrix_coulomb(qs_env, ks_matrix, matrix_p, energy, calculate_forces, & argument 121 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local 482 SUBROUTINE build_fock_matrix_coulomb_lr(qs_env, ks_matrix, matrix_p, energy, & argument 486 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local 841 SUBROUTINE build_fock_matrix_coul_lrc(qs_env, ks_matrix, matrix_p, energy, & argument 846 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local 1216 SUBROUTINE build_fock_matrix_coul_lr_r3(qs_env, ks_matrix, matrix_p, energy, calculate_forces) argument 1218 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | se_fock_matrix_dbg.F | 39 SUBROUTINE dbg_energy_coulomb_lr(energy, ks_matrix, nspins, qs_env, matrix_p, & argument 45 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p local
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H A D | ct_types.F | 101 TYPE(dbcsr_type), POINTER :: matrix_p => NULL() component 213 … p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, & argument 228 matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v local 335 … p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, & argument 352 matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v, & local
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H A D | dm_ls_scf_methods.F | 379 SUBROUTINE density_matrix_sign(matrix_p, mu, fixed_mu, sign_method, sign_order, matrix_ks, & argument 382 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p local 461 … SUBROUTINE density_matrix_sign_fixed_mu(matrix_p, trace, mu, sign_method, sign_order, matrix_ks, & argument 464 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p local 554 SUBROUTINE density_matrix_trs4(matrix_p, matrix_ks, matrix_s_sqrt_inv, & argument 559 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p local 851 SUBROUTINE density_matrix_tc2(matrix_p, matrix_ks, matrix_s_sqrt_inv, & argument 855 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p local 1118 …SUBROUTINE compute_homo_lumo(matrix_k, matrix_p, eps_min, eps_max, threshold, max_iter_lanczos, ep… argument 1119 TYPE(dbcsr_type) :: matrix_k, matrix_p local
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H A D | se_fock_matrix_exchange.F | 75 SUBROUTINE build_fock_matrix_exchange(qs_env, ks_matrix, matrix_p, calculate_forces, & argument 79 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p local
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H A D | dm_ls_scf_types.F | 56 TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p component 129 TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p component
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H A D | pexsi_types.F | 230 SUBROUTINE convert_nspin_cp2k_pexsi(direction, numElectron, matrix_p, matrix_w, kTS) argument 233 TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: matrix_p local
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H A D | qs_core_hamiltonian.F | 172 … TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_t, & local 442 SUBROUTINE core_matrices(qs_env, matrix_h, matrix_p, calculate_forces, nder) argument 445 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p local
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H A D | almo_scf_qs.F | 641 SUBROUTINE almo_dm_to_qs_env(qs_env, matrix_p, mat_distr_aos) argument 643 TYPE(dbcsr_type), DIMENSION(:) :: matrix_p local 687 SUBROUTINE almo_dm_to_qs_ks(qs_env, matrix_p, energy_total, mat_distr_aos, smear, kTS_sum) argument 689 TYPE(dbcsr_type), DIMENSION(:) :: matrix_p local 751 SUBROUTINE almo_dm_to_almo_ks(qs_env, matrix_p, matrix_ks, energy_total, eps_filter, & argument 755 TYPE(dbcsr_type), DIMENSION(:) :: matrix_p, matrix_ks local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
H A D | rt_hfx_utils.F | 107 SUBROUTINE rebuild_matrices(matrix_p, matrix_ks, sab_orb, matrix_s, nspins) argument 108 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p, matrix_ks local
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/dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
H A D | rt_hfx_utils.F | 107 SUBROUTINE rebuild_matrices(matrix_p, matrix_ks, sab_orb, matrix_s, nspins) argument 108 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p, matrix_ks local
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/dports/math/xlife++/xlifepp-sources-v2.0.1-2018-05-09/src/essentialConditions/ |
H A D | Constraints.hpp | 126 …MatrixEntry* matrix_p; //!< matrix of essential condition's and reduced matrix… member in xlifepp::Constraints
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/dports/biology/fasta/fasta/ |
H A D | ag_stats.c | 32 struct alt_p *matrix_p; in init_stats() local
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/dports/x11-wm/mutter/mutter-41.1/cogl/cogl/ |
H A D | cogl.c | 178 const graphene_matrix_t *matrix_p, in _cogl_transform_point()
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