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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_admm_methods.F77 TYPE(atom_basis_type), POINTER :: admm_basis, ref_basis local
132 ref_basis => atom_info(1, 1)%atom%basis
135 CALL atom_int_setup(ref_int, ref_basis, eri_exchange=.TRUE.)
145 nb = MAXVAL(ref_basis%nbas(:))
147 CALL atom_basis_projection_overlap(ovlap, admm_basis, ref_basis)
160 m = ref_basis%nbas(l)
167 n = ref_basis%nbas(l)
184 CALL eeri_contract(ref_k, ref_int%eeri, ref_orbs%pmat, ref_basis%nbas)
190 CALL eeri_contract(ref_k, ref_int%eeri, ref_orbs%pmata, ref_basis%nbas)
216 m = ref_basis%nbas(l)
[all …]
H A Dmao_types.F25 INTEGER :: ref_basis component
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_admm_methods.F77 TYPE(atom_basis_type), POINTER :: admm_basis, ref_basis local
132 ref_basis => atom_info(1, 1)%atom%basis
135 CALL atom_int_setup(ref_int, ref_basis, eri_exchange=.TRUE.)
145 nb = MAXVAL(ref_basis%nbas(:))
147 CALL atom_basis_projection_overlap(ovlap, admm_basis, ref_basis)
160 m = ref_basis%nbas(l)
167 n = ref_basis%nbas(l)
184 CALL eeri_contract(ref_k, ref_int%eeri, ref_orbs%pmat, ref_basis%nbas)
190 CALL eeri_contract(ref_k, ref_int%eeri, ref_orbs%pmata, ref_basis%nbas)
216 m = ref_basis%nbas(l)
[all …]
H A Dmao_types.F25 INTEGER :: ref_basis component
/dports/math/py-gau2grid/gau2grid-2.0.7/gau2grid/tests/
H A Dtest_c_code.py17 from . import ref_basis
38 test_basis_keys = list(ref_basis.test_basis.keys())
61 basis = ref_basis.test_basis[basis_name]
125 basis = ref_basis.test_basis[basis_name]
187 basis = ref_basis.test_basis["cc-pVDZ"]
200 basis = ref_basis.test_basis["cc-pVDZ"]
/dports/math/gau2grid/gau2grid-2.0.7/gau2grid/tests/
H A Dtest_c_code.py17 from . import ref_basis
38 test_basis_keys = list(ref_basis.test_basis.keys())
61 basis = ref_basis.test_basis[basis_name]
125 basis = ref_basis.test_basis[basis_name]
187 basis = ref_basis.test_basis["cc-pVDZ"]
200 basis = ref_basis.test_basis["cc-pVDZ"]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/
H A Dorth.py74 def project_to_atomic_orbitals(mol, ref_basis): argument
164 if isinstance(ref_basis, dict):
165 if symb in ref_basis:
166 basis_add = basis_converter(stdsymb, ref_basis[symb])
168 basis_add = basis_converter(stdsymb, ref_basis[stdsymb])
170 basis_add = basis_converter(symb, ref_basis)
195 if (ref_basis.upper() == 'MINAO' and