| .. |
|
11.tc_scf.bats
|
added test in fci_tc_bi_ortho
|
2023-02-08 14:02:00 +01:00 |
|
combine_lr_tcscf.irp.f
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
|
diago_bi_ort_tcfock.irp.f
|
cleaning in tc_scf
|
2023-02-07 16:45:10 +01:00 |
|
diago_vartcfock.irp.f
|
tc_scf: combined
|
2023-03-04 02:10:45 +01:00 |
|
diis_tcscf.irp.f
|
added OPENMP for 3e terms
|
2023-04-27 16:52:31 +02:00 |
|
EZFIO.cfg
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
|
fock_3e_bi_ortho_uhf.irp.f
|
added OPENMP for all 3e PROVIDERS
|
2023-04-27 18:03:30 +02:00 |
|
fock_hermit.irp.f
|
cleaning in tc_scf
|
2023-02-07 16:45:10 +01:00 |
|
fock_tc_mo_tot.irp.f
|
added OPENMP for 3e terms
|
2023-04-27 16:52:31 +02:00 |
|
fock_tc.irp.f
|
added OPENMP for all 3e PROVIDERS
|
2023-04-27 18:03:30 +02:00 |
|
fock_three_bi_ortho.irp.f
|
fixed OpenMP bug in 3e terms
|
2023-05-01 09:17:38 +02:00 |
|
fock_three_hermit.irp.f
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-02-08 15:12:21 +01:00 |
|
fock_vartc.irp.f
|
tc_scf: combined
|
2023-03-04 02:10:45 +01:00 |
|
integrals_in_r_stuff.irp.f
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
|
minimize_tc_angles.irp.f
|
cleaning in tc_scf
|
2023-02-07 16:45:10 +01:00 |
|
molden_lr_mos.irp.f
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
|
NEED
|
renamed three_body_ints in ortho_three_e_ints
|
2023-02-07 16:50:54 +01:00 |
|
print_fit_param.irp.f
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
|
rh_tcscf_diis.irp.f
|
minor modif
|
2023-05-01 09:15:58 +02:00 |
|
rh_tcscf_simple.irp.f
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
|
rh_vartcscf_simple.irp.f
|
tc_scf: combined
|
2023-03-04 02:10:45 +01:00 |
|
rotate_tcscf_orbitals.irp.f
|
cleaning in tc_scf
|
2023-02-07 16:45:10 +01:00 |
|
routines_rotates.irp.f
|
minor modif
|
2023-05-01 09:15:58 +02:00 |
|
tc_petermann_factor.irp.f
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
|
tc_scf_dm.irp.f
|
cleaning in tc_scf
|
2023-02-07 16:45:10 +01:00 |
|
tc_scf_energy.irp.f
|
added OPENMP for 3e terms
|
2023-04-27 16:52:31 +02:00 |
|
tc_scf.irp.f
|
minor modif
|
2023-05-01 09:15:58 +02:00 |
|
test_int.irp.f
|
added thresh_cycle
|
2023-03-28 11:21:19 +02:00 |
|
three_e_energy_bi_ortho.irp.f
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
