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Searched refs:int3c2e_ip1 (Results 1 – 4 of 4) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/solvent/test/
H A Dtest_ddcosmo_grad.py303 int3c2e_ip1 = mol._add_suffix('int3c2e_ip1')
314 v_e1_nj = df.incore.aux_e2(mol, fakemol, intor=int3c2e_ip1, comp=3, aosym='s1')
433 int3c2e_ip1 = mol._add_suffix('int3c2e_ip1')
442 v_e1_nj = df.incore.aux_e2(mol, fakemol, intor=int3c2e_ip1, comp=3, aosym='s1')
535 int3c2e_ip1 = mol._add_suffix('int3c2e_ip1')
537 cintopt_ip1 = gto.moleintor.make_cintopt(mol._atm, mol._bas, mol._env, int3c2e_ip1)
551 v_e1_nj = df.incore.aux_e2(mol, fakemol, intor=int3c2e_ip1, comp=3,
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/solvent/
H A Dddcosmo_grad.py297 int3c2e_ip1 = mol._add_suffix('int3c2e_ip1')
307 v_e1_nj = df.incore.aux_e2(mol, fakemol, intor=int3c2e_ip1, comp=3, aosym='s1')
H A D_ddcosmo_tdscf_grad.py1083 int3c2e_ip1 = mol._add_suffix('int3c2e_ip1')
1085 cintopt_ip1 = gto.moleintor.make_cintopt(mol._atm, mol._bas, mol._env, int3c2e_ip1)
1096 v_e1_nj = df.incore.aux_e2(mol, fakemol, intor=int3c2e_ip1, comp=3,
1163 int3c2e_ip1 = mol._add_suffix('int3c2e_ip1')
1165 cintopt_ip1 = gto.moleintor.make_cintopt(mol._atm, mol._bas, mol._env, int3c2e_ip1)
1179 v_e1_nj = df.incore.aux_e2(mol, fakemol, intor=int3c2e_ip1, comp=3,
/dports/science/libcint/libcint-5.1.0/src/autocode/
H A Dint3c2e.c96 ALL_CINT(int3c2e_ip1)
97 ALL_CINT_FORTRAN_(int3c2e_ip1) in ALL_CINT_FORTRAN_() argument