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Code Releases Activity
qp2/src/tc_scf
History
Anthony Scemama d4d42f2851
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Fixing tests
2023-10-17 17:52:43 +02:00
..
11.tc_scf.bats
Fixing tests
2023-10-17 17:52:43 +02:00
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_cs.irp.f
CS & OS of alpha & beta
2023-09-02 16:47:24 +02:00
fock_3e_bi_ortho_os.irp.f
CS & OS of alpha & beta
2023-09-02 16:47:24 +02:00
fock_3e_bi_ortho_uhf_old.irp.f
CS & OS of alpha & beta
2023-09-02 16:47:24 +02:00
fock_3e_bi_ortho_uhf.irp.f
added OPENMP on 1/r12
2023-09-02 18:11:05 +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
fock(3e) DGEMM
2023-09-02 17:17:55 +02:00
fock_three_bi_ortho.irp.f
alpha part: 1st and 2nd terms of OS
2023-09-01 09:34:54 +02:00
fock_three_hermit.irp.f
OPTIM E_3e for TCSCF
2023-09-18 12:03:29 +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
Fixed Conflict
2023-09-15 11:37:11 +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
updated dft_utils_func/on_top_from_ueg.irp.f
2023-09-21 15:24:51 +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
trying to work on natorb
2023-10-11 15:45:51 +02:00
tc_petermann_factor.irp.f
Add many call provide in TC
2023-09-22 16:26:58 +02:00
tc_scf_dm.irp.f
minor modif
2023-08-29 14:26:07 +02:00
tc_scf_energy.irp.f
IPP astice: OK
2023-05-08 23:31:20 +02:00
tc_scf.irp.f
normal order V2 FROZEN CORE
2023-09-06 19:52:53 +02:00
tcscf_energy_naive.irp.f
DUMP for TCHint added
2023-06-28 18:57:41 +02:00
test_int.irp.f
fock(3e) DGEMM
2023-09-02 17:17:55 +02:00
three_e_energy_bi_ortho.irp.f
DUMP for TCHint added
2023-06-28 18:57:41 +02:00