eginer 31028f8979 fixed some weird dependencies in TC, introduced an AO cholesky 2e function

2024-07-16 17:44:48 +02:00

..

cipsi.irp.f

Introducing cipsi_utils for CIPSI and TC-CIPSI

2024-03-12 16:37:52 +01:00

energy.irp.f

Refactor CIPSI / TC-CIPSI

2024-03-12 17:27:43 +01:00

EZFIO.cfg

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

fock_diag.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

get_d0_good.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

get_d0_transp.irp.f

it works with new routines for pt2 tc

2024-05-07 21:00:19 +02:00

get_d1_good.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

get_d1_transp.irp.f

updated default keywords in tc_keywords and ao_twoe_e_ints

2024-05-08 17:26:48 +02:00

get_d2_good.irp.f

trying to speed up the PT2 in TC by transposing the array of tc integrals

2024-05-07 19:43:05 +02:00

get_d2_transp.irp.f

trying to speed up the PT2 in TC by transposing the array of tc integrals

2024-05-07 19:43:05 +02:00

get_d.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

NEED

Introducing cipsi_utils for CIPSI and TC-CIPSI

2024-03-12 16:37:52 +01:00

pouet

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

pt2_stoch_routines.irp.f

Introducing cipsi_utils for CIPSI and TC-CIPSI

2024-03-12 16:37:52 +01:00

pt2.irp.f

updated default keywords in tc_keywords and ao_twoe_e_ints

2024-05-08 17:26:48 +02:00

run_selection_slave.irp.f

Refactor CIPSI / TC-CIPSI

2024-03-12 17:27:43 +01:00

selection.irp.f

updated default keywords in tc_keywords and ao_twoe_e_ints

2024-05-08 17:26:48 +02:00

stochastic_cipsi.irp.f

fixed some weird dependencies in TC, introduced an AO cholesky 2e function

2024-07-16 17:44:48 +02:00

write_cipsi_json.irp.f

modifs in json and diagonalize_ci for fci tc bi

2024-03-12 14:05:38 +01:00