Loris Burth 90426532fa wip: complex_diis_extrapolation

2025-03-04 16:18:27 +01:00

..

obj

major modification for makefiles

2020-09-30 00:10:57 +02:00

complex_core_guess.f90

wip: complex_diis_extrapolation

2025-03-04 16:18:27 +01:00

complex_mo_guess.f90

start complex matrix diag

2025-03-04 14:04:03 +01:00

core_guess.f90

RHF in nOrb representation has been tested

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

cRHF.f90

wip: complex_diis_extrapolation

2025-03-04 16:18:27 +01:00

density_matrix.f90

minimal changes in many files

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

density.f90

minimal changes in many files

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

dipole_moment.f90

minimal changes in many files

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

fermi_dirac_occ.f90

eHF is intent_in

2025-02-12 22:04:18 +01:00

fix_chem_pot.f90

Fixed silly bug search chem_pot done N2

2025-02-06 16:32:08 +01:00

GHF_search.f90

remove redundant code

2024-09-08 16:19:03 +02:00

GHF_stability.f90

remove redundant code

2024-09-08 16:19:03 +02:00

GHF.f90

passing Fock matrix and others in G branch

2024-09-02 22:39:00 +02:00

HFB.f90

eHF is intent_in

2025-02-12 22:04:18 +01:00

huckel_guess.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

mix_guess.f90

restructuration QuAcK for restricted and unrestricted branches

2023-10-25 21:38:20 +02:00

mo_guess.f90

RHF in nOrb representation has been tested

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

print_cRHF.f90

demo for Titou

2025-03-04 10:16:23 +01:00

print_GHF_spin.f90

minimal changes in many files

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

print_GHF.f90

clean up print excitation energy

2023-11-22 10:07:23 +01:00

print_HFB.f90

Allow restart in HFB

2025-02-06 14:52:12 +01:00

print_RHF.f90

RHF in nOrb representation has been tested

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

print_ROHF.f90

RHF in nOrb representation has been tested

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

print_UHF.f90

fix stupid bug in UGW static kernel

2024-10-30 09:28:39 +01:00

read_restart_HFB.f90

Solved RESTART reading bug

2025-02-06 22:41:35 +01:00

reshufle_hfb.f90

Incl up to reshufle after MOM

2025-01-28 16:52:17 +01:00

RHF_hpc.f90

HF on HPC branch: OK

2024-12-12 19:25:33 +01:00

RHF_search.f90

rename phLR -> phRLR

2024-12-19 10:03:40 +01:00

RHF_stability.f90

rename phLR -> phRLR

2024-12-19 10:03:40 +01:00

RHF.f90

rename ppLR -> ppRLR

2024-12-19 09:40:52 +01:00

RMOM.f90

introduce nBas_MOs in RHF

2024-08-28 17:27:46 +02:00

ROHF_fock_matrix.f90

RHF in nOrb representation has been tested

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

ROHF.f90

passing Fock matrix and others in R branch

2024-09-02 22:18:53 +02:00

UHF_search.f90

passing Fock matrix and others in U branch

2024-09-02 22:35:46 +02:00

UHF_stability.f90

minimal changes in many files

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

UHF.f90

passing Fock matrix and others in U branch

2024-09-02 22:35:46 +02:00

write_restart_HFB.f90

Solved RESTART reading bug

2025-02-06 22:41:35 +01:00