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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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added keywords for r1 grid
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2023-07-02 21:49:25 +02:00 |
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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_cs.irp.f
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CS & OS of alpha & beta
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2023-09-02 16:47:24 +02:00 |
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fock_3e_bi_ortho_os.irp.f
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CS & OS of alpha & beta
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2023-09-02 16:47:24 +02:00 |
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fock_3e_bi_ortho_uhf_old.irp.f
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CS & OS of alpha & beta
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2023-09-02 16:47:24 +02:00 |
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fock_3e_bi_ortho_uhf.irp.f
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added OPENMP on 1/r12
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2023-09-02 18:11:05 +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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fock(3e) DGEMM
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2023-09-02 17:17:55 +02:00 |
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fock_three_bi_ortho.irp.f
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alpha part: 1st and 2nd terms of OS
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2023-09-01 09:34:54 +02:00 |
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fock_three_hermit.irp.f
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minor modif
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2023-06-24 18:54:32 +02:00 |
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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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added keywords for r1 grid
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2023-07-02 21:49:25 +02:00 |
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molden_lr_mos.irp.f
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added keywords for r1 grid
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2023-07-02 21:49:25 +02:00 |
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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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added keywords for r1 grid
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2023-07-02 21:49:25 +02:00 |
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print_tcscf_energy.irp.f
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added keywords for r1 grid
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2023-07-02 21:49:25 +02:00 |
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rh_tcscf_diis.irp.f
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few modifs
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2023-06-01 19:59:25 +02:00 |
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rh_tcscf_simple.irp.f
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TC-SCF: no rotations for good angles
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2023-05-18 20:57:55 +02:00 |
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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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added keywords for r1 grid
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2023-07-02 21:49:25 +02:00 |
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routines_rotates.irp.f
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TC-SCF: no rotations for good angles
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2023-05-18 20:57:55 +02:00 |
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tc_petermann_factor.irp.f
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added keywords for r1 grid
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2023-07-02 21:49:25 +02:00 |
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tc_scf_dm.irp.f
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minor modif
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2023-08-29 14:26:07 +02:00 |
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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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numerical integrals: 1 shot --> blocks over r2
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2023-09-04 22:27:18 +02:00 |
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tcscf_energy_naive.irp.f
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DUMP for TCHint added
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2023-06-28 18:57:41 +02:00 |
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test_int.irp.f
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fock(3e) DGEMM
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2023-09-02 17:17:55 +02:00 |
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three_e_energy_bi_ortho.irp.f
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DUMP for TCHint added
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2023-06-28 18:57:41 +02:00 |
