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combine_lr_tcscf.irp.f
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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diago_bi_ort_tcfock.irp.f
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fixed bugs + cleaning in TC-SCF DIIS
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2022-12-08 00:35:40 +01:00 |
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diis_tcscf.irp.f
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fixed bugs + cleaning in TC-SCF DIIS
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2022-12-08 00:35:40 +01:00 |
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EZFIO.cfg
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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fock_for_right.irp.f
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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fock_tc_mo_tot.irp.f
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three body terms in TCSCF work for energy gradients but not for the print of energy
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2022-11-03 18:53:44 +01:00 |
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fock_tc.irp.f
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fixed bugs + cleaning in TC-SCF DIIS
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2022-12-08 00:35:40 +01:00 |
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fock_three_bi_ortho_new_new.irp.f
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added the 3body contribution in the energy for TCSCF
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2022-11-19 17:07:21 +01:00 |
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fock_three_bi_ortho.irp.f
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implemented the new version of TC 3e fock operator
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2022-11-18 18:01:15 +01:00 |
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fock_three_utils.irp.f
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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fock_three.irp.f
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fixed bugs + cleaning in TC-SCF DIIS
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2022-12-08 00:35:40 +01:00 |
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integrals_in_r_stuff.irp.f
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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minimize_tc_angles.irp.f
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adapted the tc_natorb with block diagonalization
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2022-10-29 20:07:33 +02:00 |
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molden_lr_mos.irp.f
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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NEED
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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print_angle_tc_orb.irp.f
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minor modifs the minimize_tc_angles routines
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2022-10-27 13:21:53 +02:00 |
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print_fit_param.irp.f
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opt-g added
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2022-12-05 00:08:00 +01:00 |
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rh_tcscf.irp.f
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fixed bugs + cleaning in TC-SCF DIIS
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2022-12-08 00:35:40 +01:00 |
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rotate_tcscf_orbitals.irp.f
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merged version: ok
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2022-10-31 19:14:27 +01:00 |
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routines_rotates.irp.f
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fixed bugs + cleaning in TC-SCF DIIS
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2022-12-08 00:35:40 +01:00 |
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tc_petermann_factor.irp.f
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cycle in integ added
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2022-11-21 10:38:42 +01:00 |
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tc_scf_dm.irp.f
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v0 of DIIS & level shift
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2022-12-07 11:26:34 +01:00 |
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tc_scf_energy.irp.f
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v0 of DIIS & level shift
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2022-12-07 11:26:34 +01:00 |
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tc_scf_utils.irp.f
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v0 of DIIS & level shift
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2022-12-07 11:26:34 +01:00 |
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tc_scf.irp.f
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fixed bugs + cleaning in TC-SCF DIIS
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2022-12-08 00:35:40 +01:00 |
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test_int.irp.f
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improved the building of tc_grad_and_lapl_ao_test and #tc_grad_square_ao_test
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2022-12-13 18:40:37 +01:00 |
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three_e_energy_bi_ortho.irp.f
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added the 3body contribution in the energy for TCSCF
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2022-11-19 17:07:21 +01:00 |
