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11.tc_scf.bats
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added a proper test for tc_scf
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2023-02-07 13:43:37 +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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diis_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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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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cleaning in tc_scf
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2023-02-07 16:45:10 +01:00 |
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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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cleaning in tc_scf
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2023-02-07 16:45:10 +01:00 |
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fock_tc.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_three_bi_ortho.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_three_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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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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cleaning in tc_scf
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2023-02-07 16:45:10 +01:00 |
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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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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_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_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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rotate_tcscf_orbitals.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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routines_rotates.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_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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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.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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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 |
