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qp2/src/tc_scf
History
eginer 9eba86fea0
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-08-07 17:41:40 +02:00
..
11.tc_scf.bats
added test in fci_tc_bi_ortho
2023-02-08 14:02:00 +01:00
combine_lr_tcscf.irp.f
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
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
routine htilde_mu_mat_opt_bi_ortho works
2023-07-10 18:56:01 +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
minor modif
2023-06-24 18:54:32 +02:00
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
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
molden_lr_mos.irp.f
Changed formats E to ES
2023-07-04 22:17:31 +02:00
NEED
renamed three_body_ints in ortho_three_e_ints
2023-02-07 16:50:54 +01:00
print_fit_param.irp.f
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
print_tcscf_energy.irp.f
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
rh_tcscf_diis.irp.f
few modifs
2023-06-01 19:59:25 +02:00
rh_tcscf_simple.irp.f
TC-SCF: no rotations for good angles
2023-05-18 20:57:55 +02:00
rh_vartcscf_simple.irp.f
tc_scf: combined
2023-03-04 02:10:45 +01:00
rotate_tcscf_orbitals.irp.f
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
routines_rotates.irp.f
added routines to rotate orbitals without touching core orbitals
2023-06-22 11:58:32 +02:00
tc_petermann_factor.irp.f
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
tc_scf_dm.irp.f
cleaning in tc_scf
2023-02-07 16:45:10 +01:00
tc_scf_energy.irp.f
IPP astice: OK
2023-05-08 23:31:20 +02:00
tc_scf.irp.f
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
tcscf_energy_naive.irp.f
DUMP for TCHint added
2023-06-28 18:57:41 +02:00
test_int.irp.f
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
three_e_energy_bi_ortho.irp.f
DUMP for TCHint added
2023-06-28 18:57:41 +02:00