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Code Releases Activity
qp2/src/tc_scf
History
eginer 04715abc64 beginning to work on s2 for TC
2023-04-10 16:12:32 +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
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
tc_scf: combined
2023-03-04 02:10:45 +01:00
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
cleaning in tc_scf
2023-02-07 16:45:10 +01:00
fock_hermit.irp.f
cleaning in tc_scf
2023-02-07 16:45:10 +01:00
fock_tc_mo_tot.irp.f
cleaning in tc_scf
2023-02-07 16:45:10 +01:00
fock_tc.irp.f
tc_scf: combined
2023-03-04 02:10:45 +01:00
fock_three_bi_ortho.irp.f
cleaning in tc_scf
2023-02-07 16:45:10 +01:00
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
tc_scf: combined
2023-03-04 02:10:45 +01:00
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
cleaning in tc_scf
2023-02-07 16:45:10 +01:00
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
tc_scf: combined
2023-03-04 02:10:45 +01:00
tc_scf.irp.f
beginning to work on s2 for TC
2023-04-10 16:12:32 +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