pfloos 8ec7d3d170 new routine to fix GTpp

2024-09-12 20:10:02 +02:00

..

obj

create utils

2019-03-20 13:38:42 +01:00

DIIS_extrapolation.f90

fix scf convergence issues in RHF, UHF, ROHF and GHF

2023-11-17 00:26:44 +01:00

elements.f90

saving cRHF

2024-04-22 15:59:02 +02:00

level_shifting.f90

RHF in nOrb representation has been tested

2024-09-01 13:50:29 +02:00

Makefile

bug in makefile debug

2020-10-14 16:02:09 +02:00

non_sym_diag.f90

Davidson refact + add BSEpp@GW kernels (naive version)

2024-09-10 16:27:49 +02:00

orthogonalization_matrix.f90

fix bug in sort_ppRPA

2024-09-12 17:14:04 +02:00

orthogonalize_matrix.f90

new routine to fix GTpp

2024-09-12 20:10:02 +02:00

read_auxiliary_basis.f90

saving cRHF

2024-04-22 15:59:02 +02:00

read_basis_pyscf.f90

clean up format

2024-09-01 21:42:10 +02:00

read_basis.f90

saving cRHF

2024-04-22 15:59:02 +02:00

read_CAP_integrals.f90

saving cRHF

2024-04-22 15:59:02 +02:00

read_dipole_integrals.f90

saving cRHF

2024-04-22 15:59:02 +02:00

read_geometry.f90

saving cRHF

2024-04-22 15:59:02 +02:00

read_integrals.f90

ERI dat -> binary

2024-08-28 15:07:20 +02:00

read_molecule.f90

saving cRHF

2024-04-22 15:59:02 +02:00

sort.f90

minimal changes in many files

2023-12-03 18:47:30 +01:00

spatial_to_spin_ERI.f90

saving cRHF

2024-04-22 15:59:02 +02:00

spatial_to_spin_fock.f90

saving cRHF

2024-04-22 15:59:02 +02:00

spatial_to_spin_MO_energy.f90

saving cRHF

2024-04-22 15:59:02 +02:00

utils.f90

refactoring in Davidson

2024-09-10 10:13:50 +02:00

wrap_lapack.f90

optim in AdAt

2024-08-21 13:51:12 +02:00