Searched refs:xas_tdp_env (Results 1 – 11 of 11) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_tdp_types.F | 641 ALLOCATE (xas_tdp_env) 643 xas_tdp_env%nex_atoms = 1 644 xas_tdp_env%nex_kinds = 1 645 xas_tdp_env%fxc_avail = .FALSE. 654 NULLIFY (xas_tdp_env%ri_inv_ex) 658 NULLIFY (xas_tdp_env%dipmat) 659 NULLIFY (xas_tdp_env%quadmat) 661 NULLIFY (xas_tdp_env%ri_o3c_ex) 662 NULLIFY (xas_tdp_env%ri_fxc) 663 NULLIFY (xas_tdp_env%orb_soc) [all …]
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H A D | xas_tdp_methods.F | 494 CALL xas_tdp_env_release(xas_tdp_env) 556 CALL xas_tdp_env_create(xas_tdp_env) 577 xas_tdp_env%ex_kind_indices = 0 710 qs_loc_env => xas_tdp_env%qs_loc_env 784 ALLOCATE (xas_tdp_env%dipmat(3)) 793 ALLOCATE (xas_tdp_env%quadmat(6)) 809 ALLOCATE (xas_tdp_env%orb_soc(3)) 1104 nex_atoms = xas_tdp_env%nex_atoms 1942 dipmat => xas_tdp_env%dipmat 2057 quadmat => xas_tdp_env%quadmat [all …]
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H A D | xas_tdp_kernel.F | 136 PQ => xas_tdp_env%ri_inv_coul 141 IF (.NOT. xas_tdp_env%fxc_avail) THEN 174 xas_tdp_env%fxc_avail = .TRUE. 233 PQ => xas_tdp_env%ri_inv_coul 711 PQ => xas_tdp_env%ri_inv_ex 859 PQ => xas_tdp_env%ri_inv_ex 962 o3c_coul => xas_tdp_env%ri_o3c_coul 963 opt_dist2d => xas_tdp_env%opt_dist2d_coul 966 CPASSERT(ASSOCIATED(xas_tdp_env%ri_o3c_ex)) 967 o3c_ex => xas_tdp_env%ri_o3c_ex [all …]
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H A D | xas_tdp_utils.F | 530 CPASSERT(ASSOCIATED(xas_tdp_env)) 877 one_sp => xas_tdp_env%q_projector(1)%matrix 1310 DEALLOCATE (xas_tdp_env%ri_inv_ex) 1423 xas_tdp_env%ri_inv_ex = 0.0_dp 1429 xas_tdp_env%ri_inv_ex(:, :) = pq(:, :) 1463 DEALLOCATE (xas_tdp_env%ri_inv_coul) 1470 xas_tdp_env%ri_inv_coul = 0.0_dp 1482 CALL invmat_symm(xas_tdp_env%ri_inv_coul) 1633 ALLOCATE (xas_tdp_env%ri_o3c_coul) 1716 ALLOCATE (xas_tdp_env%ri_o3c_ex) [all …]
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H A D | xas_tdp_atom.F | 149 SUBROUTINE init_xas_atom_env(xas_atom_env, xas_tdp_env, xas_tdp_control, qs_env) argument 152 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env local 173 nex_kinds = xas_tdp_env%nex_kinds 174 nex_atoms = xas_tdp_env%nex_atoms 194 xas_atom_env%excited_atoms => xas_tdp_env%ex_atom_indices 195 xas_atom_env%excited_kinds => xas_tdp_env%ex_kind_indices
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_tdp_types.F | 654 ALLOCATE (xas_tdp_env) 656 xas_tdp_env%nex_atoms = 1 657 xas_tdp_env%nex_kinds = 1 658 xas_tdp_env%fxc_avail = .FALSE. 667 NULLIFY (xas_tdp_env%ri_inv_ex) 671 NULLIFY (xas_tdp_env%dipmat) 672 NULLIFY (xas_tdp_env%quadmat) 674 NULLIFY (xas_tdp_env%ri_3c_ex) 675 NULLIFY (xas_tdp_env%ri_fxc) 676 NULLIFY (xas_tdp_env%orb_soc) [all …]
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H A D | xas_tdp_methods.F | 494 CALL xas_tdp_env_release(xas_tdp_env) 556 CALL xas_tdp_env_create(xas_tdp_env) 577 xas_tdp_env%ex_kind_indices = 0 710 qs_loc_env => xas_tdp_env%qs_loc_env 784 ALLOCATE (xas_tdp_env%dipmat(3)) 793 ALLOCATE (xas_tdp_env%quadmat(6)) 809 ALLOCATE (xas_tdp_env%orb_soc(3)) 1100 nex_atoms = xas_tdp_env%nex_atoms 1938 dipmat => xas_tdp_env%dipmat 2053 quadmat => xas_tdp_env%quadmat [all …]
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H A D | xas_tdp_kernel.F | 135 PQ => xas_tdp_env%ri_inv_coul 140 IF (.NOT. xas_tdp_env%fxc_avail) THEN 172 xas_tdp_env%fxc_avail = .TRUE. 231 PQ => xas_tdp_env%ri_inv_coul 705 PQ => xas_tdp_env%ri_inv_ex 844 PQ => xas_tdp_env%ri_inv_ex 1015 pq_X => xas_tdp_env%ri_3c_coul 1016 opt_dist2d => xas_tdp_env%opt_dist2d_coul 1018 CPASSERT(ASSOCIATED(xas_tdp_env%ri_3c_ex)) 1019 pq_X => xas_tdp_env%ri_3c_ex [all …]
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H A D | xas_tdp_integrals.F | 1115 ALLOCATE (xas_tdp_env%ri_3c_ex) 1207 ALLOCATE (xas_tdp_env%ri_3c_coul) 1267 IF (ASSOCIATED(xas_tdp_env%ri_inv_ex)) THEN 1268 DEALLOCATE (xas_tdp_env%ri_inv_ex) 1331 xas_tdp_env%ri_inv_ex(:, :) = metric(:, :) 1380 ALLOCATE (xas_tdp_env%ri_inv_ex(nsgf, nsgf)) 1381 xas_tdp_env%ri_inv_ex = 0.0_dp 1387 xas_tdp_env%ri_inv_ex(:, :) = pq(:, :) 1421 DEALLOCATE (xas_tdp_env%ri_inv_coul) 1428 xas_tdp_env%ri_inv_coul = 0.0_dp [all …]
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H A D | xas_tdp_utils.F | 157 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env local 219 CALL get_q_projector(proj_Q, donor_state, do_os, xas_tdp_env) 473 CPASSERT(ASSOCIATED(xas_tdp_env)) 820 one_sp => xas_tdp_env%q_projector(1)%matrix 834 one_sp => xas_tdp_env%q_projector(ispin)%matrix 1273 orb_soc_x => xas_tdp_env%orb_soc(1)%matrix 1274 orb_soc_y => xas_tdp_env%orb_soc(2)%matrix 1275 orb_soc_z => xas_tdp_env%orb_soc(3)%matrix 1706 orb_soc_x => xas_tdp_env%orb_soc(1)%matrix 1707 orb_soc_y => xas_tdp_env%orb_soc(2)%matrix [all …]
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H A D | xas_tdp_atom.F | 151 SUBROUTINE init_xas_atom_env(xas_atom_env, xas_tdp_env, xas_tdp_control, qs_env) argument 154 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env local 175 nex_kinds = xas_tdp_env%nex_kinds 176 nex_atoms = xas_tdp_env%nex_atoms 196 xas_atom_env%excited_atoms => xas_tdp_env%ex_atom_indices 197 xas_atom_env%excited_kinds => xas_tdp_env%ex_kind_indices
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