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Searched refs:soft_basis (Results 1 – 7 of 7) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dsoft_basis_set.F88 soft_basis%name = TRIM(bsname)//"_soft"
190 soft_basis%nset = nset_s
234 soft_basis%ncgf_set(iset) = 0
235 soft_basis%nsgf_set(iset) = 0
241 soft_basis%ncgf_set(iset) = &
246 soft_basis%nsgf_set(iset) = &
251 soft_basis%ncgf = ncgf
252 soft_basis%nsgf = nsgf
283 soft_basis%m(nsgf) = m
301 DEALLOCATE (soft_basis)
[all …]
H A Dbasis_set_container_types.F33 soft_basis = 106, & variable
114 basis_type_nr = soft_basis
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dsoft_basis_set.F88 soft_basis%name = TRIM(bsname)//"_soft"
190 soft_basis%nset = nset_s
234 soft_basis%ncgf_set(iset) = 0
235 soft_basis%nsgf_set(iset) = 0
241 soft_basis%ncgf_set(iset) = &
246 soft_basis%nsgf_set(iset) = &
251 soft_basis%ncgf = ncgf
252 soft_basis%nsgf = nsgf
283 soft_basis%m(nsgf) = m
301 DEALLOCATE (soft_basis)
[all …]
H A Dbasis_set_container_types.F33 soft_basis = 106, & variable
108 basis_type_nr = soft_basis
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_interactions.F99 ri_xas_basis, soft_basis local
105 … NULLIFY (all_potential, gth_potential, sgp_potential, orb_basis_set, aux_basis_set, soft_basis, &
125 CALL get_qs_kind(qs_kind_set(ikind), soft_basis_set=soft_basis)
319 IF (ASSOCIATED(soft_basis)) THEN
321 CALL init_interaction_radii_orb_basis(soft_basis, qs_control%eps_pgf_orb)
H A Dhfx_admm_utils.F230 orb_basis, soft_basis local
235 dft_control, input, orb_basis, para_env, qs_kind_set, soft_basis)
303 CALL get_qs_kind(admm_kind_set(ikind), soft_basis_set=soft_basis)
304 CALL copy_gto_basis_set(soft_basis, aux_fit_soft_basis)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_interactions.F102 ri_xas_basis, soft_basis local
108 … NULLIFY (all_potential, gth_potential, sgp_potential, orb_basis_set, aux_basis_set, soft_basis, &
130 CALL get_qs_kind(qs_kind_set(ikind), soft_basis_set=soft_basis)
320 IF (ASSOCIATED(soft_basis)) THEN
322 CALL init_interaction_radii_orb_basis(soft_basis, qs_control%eps_pgf_orb)