eginer cfdaf722df added the keyword to minimize tc angles at the end of TC SCF

2024-03-15 15:40:18 +01:00

..

11.tc_scf.bats

fixed the qp_test of tc_scf

2024-03-12 16:52:53 +01:00

combine_lr_tcscf.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

diago_bi_ort_tcfock.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

diago_vartcfock.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

diis_tcscf.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

EZFIO.cfg

few modif

2024-02-23 23:51:03 +01:00

fock_3e_bi_ortho_cs.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

fock_3e_bi_ortho_os.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

fock_3e_bi_ortho_uhf_old.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

fock_3e_bi_ortho_uhf.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

fock_hermit.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

fock_tc_mo_tot.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

fock_tc.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

fock_three_bi_ortho.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

fock_three_hermit.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

fock_vartc.irp.f

new keywords for Jastrow

2024-01-15 12:05:26 +01:00

integrals_in_r_stuff.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

jast_schmos_90.irp.f

added some j for plotting

2024-02-29 18:44:40 +01:00

minimize_tc_angles.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

molden_lr_mos.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

NEED

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

plot_j_schMos.irp.f

added some j for plotting

2024-02-29 18:44:40 +01:00

print_fit_param.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

print_tcscf_energy.irp.f

new keywords for Jastrow

2024-01-15 12:02:38 +01:00

rh_tcscf_diis.irp.f

Boys & Handy Jastrow: OK

2024-02-16 16:45:54 +01:00

rh_tcscf_simple.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

rh_vartcscf_simple.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

rotate_tcscf_orbitals.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

routines_rotates.irp.f

removed STUPID stop in save_tc_natorb

2024-03-08 17:25:48 +01:00

tc_petermann_factor.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

tc_scf_dm.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

tc_scf_energy.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

tc_scf.irp.f

added the keyword to minimize tc angles at the end of TC SCF

2024-03-15 15:40:18 +01:00

tcscf_energy_naive.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

test_int.irp.f

new keywords for Jastrow

2024-01-15 12:05:26 +01:00

three_e_energy_bi_ortho.irp.f

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00