fcdmft.utils.cholesky module#

class fcdmft.utils.cholesky.AOPair(mu, nu)[source]#: Bases: object

class fcdmft.utils.cholesky.AOPairs(nao)[source]#

Bases: object

Methods

get_aopair
get_eri_diag
ijloop
init_aopairs
make_eri_ao_aopair
make_eri_ao_aopair_slow
make_eri_offdiag
make_eri_offdiag_slow
print_eri_diag
reorder_aopairs
sorted_aopairs
sorted_ijloop

get_aopair(i, j)[source]#

get_eri_diag(eri)[source]#

ijloop()[source]#

init_aopairs()[source]#

make_eri_ao_aopair(mat, kl_ind)[source]#

make_eri_ao_aopair_slow(eri, kl_ind)[source]#

make_eri_offdiag(eri, pair_ind_p, pair_ind_q)[source]#

make_eri_offdiag_slow(eri, p_aopair_ind, q_aopair_ind)[source]#

print_eri_diag()[source]#

reorder_aopairs()[source]#

sorted_aopairs()[source]#

sorted_ijloop()[source]#

class fcdmft.utils.cholesky.cholesky(eri, tau=1e-08, sigma=0.01, dimQ=10)[source]#

Bases: object

Methods

kernel
step1
step2

kernel()[source]#

step1()[source]#

step2()[source]#

fcdmft.utils.cholesky.get_eri_diag(eri)[source]#

fcdmft.utils.cholesky.mat_loop_2d(ni, nj, i0=0, istep=1, j0=0, jstep=1)[source]#: Loop over the full 2d matrix