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Searched refs:jrho1_atom (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_linres_atom_current.F682 jrho1_atom)
1226 CPASSERT(ASSOCIATED(jrho1_atom))
1228 CPASSERT(ASSOCIATED(jrho1_atom%jrho_a_h))
1229 CPASSERT(ASSOCIATED(jrho1_atom%jrho_a_s))
1230 CPASSERT(ASSOCIATED(jrho1_atom%jrho_b_h))
1231 CPASSERT(ASSOCIATED(jrho1_atom%jrho_b_s))
1260 Fr_h => jrho1_atom%jrho_h(ispin)%r_coef
1261 Fr_s => jrho1_atom%jrho_s(ispin)%r_coef
1265 Fr_a_s => jrho1_atom%jrho_a_s(ispin)%r_coef
1267 Fr_b_s => jrho1_atom%jrho_b_s(ispin)%r_coef
[all …]
H A Dqs_linres_types.F1017 CPASSERT(ASSOCIATED(jrho1_atom))
1041 jrho1_atom%jrho_h(ispin)%r_coef = 0.0_dp
1042 jrho1_atom%jrho_s(ispin)%r_coef = 0.0_dp
1043 jrho1_atom%jrho_a_h(ispin)%r_coef = 0.0_dp
1044 jrho1_atom%jrho_a_s(ispin)%r_coef = 0.0_dp
1045 jrho1_atom%jrho_b_h(ispin)%r_coef = 0.0_dp
1046 jrho1_atom%jrho_b_s(ispin)%r_coef = 0.0_dp
1074 CPASSERT(ASSOCIATED(jrho1_atom))
1076 jrho1_atom%jrho_h(ispin)%r_coef = 0.0_dp
1077 jrho1_atom%jrho_s(ispin)%r_coef = 0.0_dp
[all …]
H A Dqs_linres_epr_ownutils.F311 TYPE(jrho_atom_type), POINTER :: jrho1_atom local
431 NULLIFY (jrho1_atom, nablavks_atom)
432 jrho1_atom => jrho1_atom_set(iatom)
456 … jrho1_atom%jrho_vec_rad_h(idir2, ispin)%r_coef(ir, ia)* &
458 … jrho1_atom%jrho_vec_rad_h(idir3, ispin)%r_coef(ir, ia)* &
465 … jrho1_atom%jrho_vec_rad_s(idir2, ispin)%r_coef(ir, ia)* &
467 … jrho1_atom%jrho_vec_rad_s(idir3, ispin)%r_coef(ir, ia)* &
474 … jrho1_atom%jrho_vec_rad_h(idir2, ispin)%r_coef(ir, ia)* &
476 … jrho1_atom%jrho_vec_rad_h(idir3, ispin)%r_coef(ir, ia)* &
483 … jrho1_atom%jrho_vec_rad_h(idir2, ispin)%r_coef(ir, ia)* &
[all …]
H A Dqs_linres_nmr_shift.F288 TYPE(jrho_atom_type), POINTER :: jrho1_atom local
296 jrho1_atom, r_nics, jrho_h_grid, jrho_s_grid, &
403 NULLIFY (jrho1_atom, jrho_h_grid, jrho_s_grid)
404 jrho1_atom => jrho1_atom_set(iatom)
407 jrho_h_grid => jrho1_atom%jrho_vec_rad_h(idir, ispin)%r_coef
408 jrho_s_grid => jrho1_atom%jrho_vec_rad_s(idir, ispin)%r_coef
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_linres_atom_current.F682 jrho1_atom)
1226 CPASSERT(ASSOCIATED(jrho1_atom))
1228 CPASSERT(ASSOCIATED(jrho1_atom%jrho_a_h))
1229 CPASSERT(ASSOCIATED(jrho1_atom%jrho_a_s))
1230 CPASSERT(ASSOCIATED(jrho1_atom%jrho_b_h))
1231 CPASSERT(ASSOCIATED(jrho1_atom%jrho_b_s))
1260 Fr_h => jrho1_atom%jrho_h(ispin)%r_coef
1261 Fr_s => jrho1_atom%jrho_s(ispin)%r_coef
1265 Fr_a_s => jrho1_atom%jrho_a_s(ispin)%r_coef
1267 Fr_b_s => jrho1_atom%jrho_b_s(ispin)%r_coef
[all …]
H A Dqs_linres_types.F1017 CPASSERT(ASSOCIATED(jrho1_atom))
1041 jrho1_atom%jrho_h(ispin)%r_coef = 0.0_dp
1042 jrho1_atom%jrho_s(ispin)%r_coef = 0.0_dp
1043 jrho1_atom%jrho_a_h(ispin)%r_coef = 0.0_dp
1044 jrho1_atom%jrho_a_s(ispin)%r_coef = 0.0_dp
1045 jrho1_atom%jrho_b_h(ispin)%r_coef = 0.0_dp
1046 jrho1_atom%jrho_b_s(ispin)%r_coef = 0.0_dp
1074 CPASSERT(ASSOCIATED(jrho1_atom))
1076 jrho1_atom%jrho_h(ispin)%r_coef = 0.0_dp
1077 jrho1_atom%jrho_s(ispin)%r_coef = 0.0_dp
[all …]
H A Dqs_linres_epr_ownutils.F311 TYPE(jrho_atom_type), POINTER :: jrho1_atom local
431 NULLIFY (jrho1_atom, nablavks_atom)
432 jrho1_atom => jrho1_atom_set(iatom)
456 … jrho1_atom%jrho_vec_rad_h(idir2, ispin)%r_coef(ir, ia)* &
458 … jrho1_atom%jrho_vec_rad_h(idir3, ispin)%r_coef(ir, ia)* &
465 … jrho1_atom%jrho_vec_rad_s(idir2, ispin)%r_coef(ir, ia)* &
467 … jrho1_atom%jrho_vec_rad_s(idir3, ispin)%r_coef(ir, ia)* &
474 … jrho1_atom%jrho_vec_rad_h(idir2, ispin)%r_coef(ir, ia)* &
476 … jrho1_atom%jrho_vec_rad_h(idir3, ispin)%r_coef(ir, ia)* &
483 … jrho1_atom%jrho_vec_rad_h(idir2, ispin)%r_coef(ir, ia)* &
[all …]
H A Dqs_linres_nmr_shift.F288 TYPE(jrho_atom_type), POINTER :: jrho1_atom local
296 jrho1_atom, r_nics, jrho_h_grid, jrho_s_grid, &
403 NULLIFY (jrho1_atom, jrho_h_grid, jrho_s_grid)
404 jrho1_atom => jrho1_atom_set(iatom)
407 jrho_h_grid => jrho1_atom%jrho_vec_rad_h(idir, ispin)%r_coef
408 jrho_s_grid => jrho1_atom%jrho_vec_rad_s(idir, ispin)%r_coef