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mirror of https://github.com/pfloos/quack synced 2024-10-28 17:58:19 +01:00
QuAcK/src/utils
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