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11.tc_scf.bats
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added test in fci_tc_bi_ortho
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2023-02-08 14:02:00 +01:00 |
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combine_lr_tcscf.irp.f
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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diago_bi_ort_tcfock.irp.f
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cleaning in tc_scf
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2023-02-07 16:45:10 +01:00 |
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diago_vartcfock.irp.f
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tc_scf: combined
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2023-03-04 02:10:45 +01:00 |
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diis_tcscf.irp.f
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added OPENMP for 3e terms
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2023-04-27 16:52:31 +02:00 |
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EZFIO.cfg
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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fock_3e_bi_ortho_uhf.irp.f
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added OPENMP for all 3e PROVIDERS
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2023-04-27 18:03:30 +02:00 |
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fock_hermit.irp.f
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cleaning in tc_scf
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2023-02-07 16:45:10 +01:00 |
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fock_tc_mo_tot.irp.f
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added OPENMP for 3e terms
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2023-04-27 16:52:31 +02:00 |
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fock_tc.irp.f
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added OPENMP for all 3e PROVIDERS
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2023-04-27 18:03:30 +02:00 |
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fock_three_bi_ortho.irp.f
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fixed OpenMP bug in 3e terms
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2023-05-01 09:17:38 +02:00 |
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fock_three_hermit.irp.f
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-02-08 15:12:21 +01:00 |
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fock_vartc.irp.f
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tc_scf: combined
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2023-03-04 02:10:45 +01:00 |
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integrals_in_r_stuff.irp.f
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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minimize_tc_angles.irp.f
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rotate lr angles separately
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2023-05-07 18:52:03 +02:00 |
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molden_lr_mos.irp.f
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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NEED
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renamed three_body_ints in ortho_three_e_ints
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2023-02-07 16:50:54 +01:00 |
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print_fit_param.irp.f
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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rh_tcscf_diis.irp.f
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minor modif
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2023-05-01 09:15:58 +02:00 |
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rh_tcscf_simple.irp.f
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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rh_vartcscf_simple.irp.f
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tc_scf: combined
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2023-03-04 02:10:45 +01:00 |
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rotate_tcscf_orbitals.irp.f
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save tc coef
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2023-05-13 12:18:36 +02:00 |
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routines_rotates.irp.f
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check TC energy after rotations
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2023-05-13 21:43:01 +02:00 |
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tc_petermann_factor.irp.f
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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tc_scf_dm.irp.f
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cleaning in tc_scf
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2023-02-07 16:45:10 +01:00 |
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tc_scf_energy.irp.f
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IPP astice: OK
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2023-05-08 23:31:20 +02:00 |
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tc_scf.irp.f
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check TC energy after rotations
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2023-05-13 21:43:01 +02:00 |
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test_int.irp.f
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added thresh_cycle
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2023-03-28 11:21:19 +02:00 |
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three_e_energy_bi_ortho.irp.f
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
