/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mp2_setup.F | 56 SUBROUTINE read_mp2_section(input, mp2_env) argument 58 TYPE(mp2_type), INTENT(INOUT) :: mp2_env local
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H A D | mp2_types.F | 308 SUBROUTINE mp2_env_release(mp2_env) argument 309 TYPE(mp2_type), POINTER :: mp2_env local 338 SUBROUTINE mp2_env_create(mp2_env) argument 339 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2_gpw.F | 149 SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, & argument 153 TYPE(mp2_type), POINTER :: mp2_env local 863 TYPE(mp2_type), POINTER :: mp2_env local 1073 SUBROUTINE build_mo_coeff_v_o_all(mp2_env, para_env_sub, mo_coeff_to_build, Cread, & argument 1076 TYPE(mp2_type), POINTER :: mp2_env local 1194 TYPE(mp2_type), POINTER :: mp2_env local 1507 TYPE(mp2_type), POINTER :: mp2_env local 1591 TYPE(mp2_type), POINTER :: mp2_env local 2140 TYPE(mp2_type), POINTER :: mp2_env local 2557 mao_coeff_virt, mao_coeff_occ_A, mao_coeff_virt_A, mp2_env) argument [all …]
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H A D | mp2_ri_gpw.F | 79 TYPE(mp2_type), POINTER :: mp2_env local 1039 TYPE(mp2_type), POINTER :: mp2_env local 1388 SUBROUTINE mp2_ri_get_sizes(mp2_env, para_env, para_env_sub, gd_array, gd_B_virtual, & argument 1397 TYPE(mp2_type), POINTER :: mp2_env local 1549 SUBROUTINE mp2_update_P_gamma(mp2_env, para_env_sub, gd_B_virtual, & argument 1555 TYPE(mp2_type), POINTER :: mp2_env local 1936 SUBROUTINE mp2_redistribute_gamma(mp2_env, ij_index, my_B_size, & argument 1943 TYPE(mp2_type), POINTER :: mp2_env local 2357 SUBROUTINE quasi_degenerate_P_ij(mp2_env, Eigenval, homo, virtual, open_shell, & argument 2366 TYPE(mp2_type), POINTER :: mp2_env local [all …]
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H A D | mp2_ri_libint.F | 101 SUBROUTINE libint_ri_mp2(dimen, RI_dimen, occupied, natom, mp2_biel, mp2_env, C, & argument 108 TYPE(mp2_type), POINTER :: mp2_env local 413 SUBROUTINE calc_lai_libint(mp2_env, qs_env, para_env, & argument 418 TYPE(mp2_type), POINTER :: mp2_env local 998 …SUBROUTINE prepare_integral_calc(cell, qs_env, mp2_env, para_env, mp2_potential_parameter, actual_… argument 1008 TYPE(mp2_type), INTENT(IN), POINTER :: mp2_env local 1202 SUBROUTINE get_potential_parameters(mp2_env, l_max, para_env, mp2_potential_parameter) argument 1204 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2.F | 191 TYPE(mp2_type), POINTER :: mp2_env local 856 …SUBROUTINE mp2_direct_energy(dimen, occ_i, occ_j, mp2_biel, mp2_env, C_i, Auto_i, Emp2, Emp2_Cou, … argument 861 TYPE(mp2_type), POINTER :: mp2_env local 1262 SUBROUTINE compute_vec_Sigma_x_minus_vxc_gw(qs_env, mp2_env, mos_mp2, energy_ex, t3, unit_nr) argument 1264 TYPE(mp2_type), POINTER :: mp2_env local 1767 … vec_Sigma_x_minus_vxc_gw_im, para_env, nmo, mp2_env) argument 1776 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2_optimize_ri_basis.F | 95 mp2_biel, mp2_env, C, Auto, kind_of, & argument 102 TYPE(mp2_type), POINTER :: mp2_env local 592 kind_of, index_table_RI, mp2_biel, mp2_env, Auto, C, & argument 608 TYPE(mp2_type), POINTER :: mp2_env local 726 kind_of, index_table_RI, mp2_biel, mp2_env, Auto, C, & argument 739 TYPE(mp2_type), POINTER :: mp2_env local 1179 SUBROUTINE generate_RI_init_basis(qs_env, mp2_env, nkind, max_rel_dev_output, basis_was_assoc) argument 1181 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | rpa_axk.F | 99 local_size_source_axk, mp2_env, mat_munu, unit_nr, e_axk_corr) argument 115 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2_cphf.F | 129 SUBROUTINE solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, & argument 133 TYPE(mp2_type), POINTER :: mp2_env local 1345 SUBROUTINE solve_z_vector_eq_low(qs_env, mp2_env, para_env, homo, virtual, dimen, unit_nr, & argument 1353 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | qs_environment_types.F | 296 TYPE(mp2_type), POINTER :: mp2_env component 492 …SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_ce… 633 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env local 1050 … do_transport, transport_env, lri_env, lri_density, dispersion_env, gcp_env, mp2_env, kg_env, & argument 1113 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env local
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H A D | rpa_rse.F | 89 SUBROUTINE rse_energy(qs_env, mp2_env, para_env, dft_control, & argument 93 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2_ri_grad.F | 136 SUBROUTINE calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, particle_set, & argument 141 TYPE(mp2_type), POINTER :: mp2_env local 1198 SUBROUTINE create_W_P(qs_env, mp2_env, mo_coeff, homo, virtual, dimen, para_env, para_env_sub, & argument 1201 TYPE(mp2_type), POINTER :: mp2_env local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mp2_setup.F | 50 SUBROUTINE read_mp2_section(input, mp2_env) argument 52 TYPE(mp2_type), INTENT(INOUT) :: mp2_env local
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H A D | mp2_types.F | 262 SUBROUTINE mp2_env_release(mp2_env) argument 263 TYPE(mp2_type), POINTER :: mp2_env local 292 SUBROUTINE mp2_env_create(mp2_env) argument 293 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2_gpw.F | 132 SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, & argument 136 TYPE(mp2_type), POINTER :: mp2_env local 761 …SUBROUTINE replicate_mat_to_subgroup(mp2_env, para_env, para_env_sub, mo_coeff, dimen, homo, mat_m… argument 764 TYPE(mp2_type), POINTER :: mp2_env local 974 SUBROUTINE build_mo_coeff_v_o_all(mp2_env, para_env_sub, mo_coeff_to_build, Cread, & argument 977 TYPE(mp2_type), POINTER :: mp2_env local 1086 … SUBROUTINE create_mat_munu(mat_munu, qs_env, mp2_env, dft_control, atomic_kind_set, qs_kind_set, & argument 1093 TYPE(mp2_type), POINTER :: mp2_env local 1319 …SUBROUTINE create_matrix_P(mat_P_global, qs_env, mp2_env, para_env, dft_control, atomic_kind_set, & argument 1324 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2_ri_gpw.F | 79 TYPE(mp2_type), POINTER :: mp2_env local 1039 TYPE(mp2_type), POINTER :: mp2_env local 1388 SUBROUTINE mp2_ri_get_sizes(mp2_env, para_env, para_env_sub, gd_array, gd_B_virtual, & argument 1397 TYPE(mp2_type), POINTER :: mp2_env local 1549 SUBROUTINE mp2_update_P_gamma(mp2_env, para_env_sub, gd_B_virtual, & argument 1555 TYPE(mp2_type), POINTER :: mp2_env local 1936 SUBROUTINE mp2_redistribute_gamma(mp2_env, ij_index, my_B_size, & argument 1943 TYPE(mp2_type), POINTER :: mp2_env local 2357 SUBROUTINE quasi_degenerate_P_ij(mp2_env, Eigenval, homo, virtual, open_shell, & argument 2366 TYPE(mp2_type), POINTER :: mp2_env local [all …]
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H A D | mp2_ri_libint.F | 101 SUBROUTINE libint_ri_mp2(dimen, RI_dimen, occupied, natom, mp2_biel, mp2_env, C, & argument 108 TYPE(mp2_type), POINTER :: mp2_env local 413 SUBROUTINE calc_lai_libint(mp2_env, qs_env, para_env, & argument 418 TYPE(mp2_type), POINTER :: mp2_env local 998 …SUBROUTINE prepare_integral_calc(cell, qs_env, mp2_env, para_env, mp2_potential_parameter, actual_… argument 1008 TYPE(mp2_type), INTENT(IN), POINTER :: mp2_env local 1202 SUBROUTINE get_potential_parameters(mp2_env, l_max, para_env, mp2_potential_parameter) argument 1204 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2.F | 187 TYPE(mp2_type), POINTER :: mp2_env local 855 …SUBROUTINE mp2_direct_energy(dimen, occ_i, occ_j, mp2_biel, mp2_env, C_i, Auto_i, Emp2, Emp2_Cou, … argument 860 TYPE(mp2_type), POINTER :: mp2_env local 1263 SUBROUTINE compute_vec_Sigma_x_minus_vxc_gw(qs_env, mp2_env, mos_mp2, energy_ex, t3, unit_nr) argument 1265 TYPE(mp2_type), POINTER :: mp2_env local 1768 … vec_Sigma_x_minus_vxc_gw_im, para_env, nmo, mp2_env) argument 1777 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2_optimize_ri_basis.F | 95 mp2_biel, mp2_env, C, Auto, kind_of, & argument 102 TYPE(mp2_type), POINTER :: mp2_env local 592 kind_of, index_table_RI, mp2_biel, mp2_env, Auto, C, & argument 608 TYPE(mp2_type), POINTER :: mp2_env local 726 kind_of, index_table_RI, mp2_biel, mp2_env, Auto, C, & argument 739 TYPE(mp2_type), POINTER :: mp2_env local 1179 SUBROUTINE generate_RI_init_basis(qs_env, mp2_env, nkind, max_rel_dev_output, basis_was_assoc) argument 1181 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | rpa_axk.F | 99 local_size_source_axk, mp2_env, mat_munu, unit_nr, e_axk_corr) argument 115 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2_cphf.F | 129 SUBROUTINE solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, & argument 133 TYPE(mp2_type), POINTER :: mp2_env local 1345 SUBROUTINE solve_z_vector_eq_low(qs_env, mp2_env, para_env, homo, virtual, dimen, unit_nr, & argument 1353 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | qs_environment_types.F | 302 TYPE(mp2_type), POINTER :: mp2_env component 504 …SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_ce… 647 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env local 1081 gcp_env, mp2_env, kg_env, force, & argument 1145 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env local
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H A D | rpa_rse.F | 89 SUBROUTINE rse_energy(qs_env, mp2_env, para_env, dft_control, & argument 93 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2_ri_grad.F | 137 SUBROUTINE calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, particle_set, & argument 142 TYPE(mp2_type), POINTER :: mp2_env local 1205 SUBROUTINE create_W_P(qs_env, mp2_env, mo_coeff, homo, virtual, dimen, para_env, para_env_sub, & argument 1208 TYPE(mp2_type), POINTER :: mp2_env local
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H A D | mp2_ri_grad_util.F | 84 …SUBROUTINE complete_gamma(mp2_env, B_ia_Q, dimen_RI, homo, virtual, para_env, para_env_sub, ngroup… argument 89 TYPE(mp2_type), POINTER :: mp2_env local 1196 gd_ia, mp2_env, alpha_case) argument 1203 TYPE(mp2_type), POINTER :: mp2_env local
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