fcdmft.df.incore module

fcdmft.df.incore.aux_e1(mol, auxmol_or_auxbasis, intor='int3c2e', aosym='s1', comp=None, out=None)

3-center 2-electron AO integrals (L|ij), where L is the auxiliary basis.

Note aux_e1 is basically analogous to aux_e2 function. It can be viewed as the version of transposed aux_e2 tensor: if comp == 1:

aux_e1 = aux_e2().T

else:

aux_e1 = aux_e2().transpose(0,2,1)

The same arguments as function aux_e2 can be input to aux_e1.

fcdmft.df.incore.aux_e2(mol, auxmol_or_auxbasis, intor='int3c2e', aosym='s1', comp=None, out=None, cintopt=None)

3-center AO integrals (ij|L), where L is the auxiliary basis.

Kwargs:

cintoptLibcint-3.14 and newer version support to compute int3c2e

without the opt for the 3rd index. It can be precomputed to reduce the overhead of cintopt initialization repeatedly.

cintopt = gto.moleintor.make_cintopt(mol._atm, mol._bas, mol._env, ‘int3c2e’)

fcdmft.df.incore.cholesky_eri(mol, auxbasis='weigend+etb', auxmol=None, int3c='int3c2e', aosym='s2ij', int2c='int2c2e', comp=1, max_memory=2000, decompose_j2c='cd', lindep=1e-12, verbose=0, fauxe2=<function aux_e2>)

Returns:

2D array of (naux,nao*(nao+1)/2) in C-contiguous

fcdmft.df.incore.cholesky_eri_debug(mol, auxbasis='weigend+etb', auxmol=None, int3c='int3c2e', aosym='s2ij', int2c='int2c2e', comp=1, verbose=0, fauxe2=<function aux_e2>)

Returns:

2D array of (naux,nao*(nao+1)/2) in C-contiguous

fcdmft.df.incore.eri_mo_nochol(mol, mo_coeffs, auxbasis='weigend+etb', dataname='eri_mo', int3c='int3c2e', aosym='s2ij', mosym='s2', comp=1, max_memory=2000, auxmol=None, verbose=3)

fcdmft.df.incore.fill_2c2e(mol, auxmol_or_auxbasis, intor='int2c2e', comp=None, hermi=1, out=None)

2-center 2-electron AO integrals for auxiliary basis (auxmol)