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Searched refs:xas_tdp_env (Results 1 – 11 of 11) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_tdp_types.F641 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)
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H A Dxas_tdp_methods.F494 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
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H A Dxas_tdp_kernel.F136 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
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H A Dxas_tdp_utils.F530 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)
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H A Dxas_tdp_atom.F149 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_tdp_types.F654 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 …]
H A Dxas_tdp_methods.F494 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 …]
H A Dxas_tdp_kernel.F135 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 …]
H A Dxas_tdp_integrals.F1115 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
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H A Dxas_tdp_utils.F157 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 …]
H A Dxas_tdp_atom.F151 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