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obj
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gitignore
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2020-06-10 15:34:49 +02:00 |
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ACFDT_correlation_energy.f90
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remove comments in ACFDT
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2020-06-14 20:51:02 +02:00 |
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ACFDT.f90
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remove comments in ACFDT
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2020-06-14 20:51:02 +02:00 |
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ADC2.f90
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BSE Ec
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2019-05-04 17:13:50 +02:00 |
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ADC.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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antisymmetrize_ERI.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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AO_values_grid.f90
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basis correction
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2019-07-09 16:17:10 +02:00 |
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AO_values.f90
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create utils
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2019-03-20 13:38:42 +01:00 |
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AOtoMO_integral_transform.f90
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spin in W
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2020-06-14 13:04:16 +02:00 |
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AOtoMO_oooa.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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AOtoMO_oooo.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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AOtoMO_oooooo.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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AOtoMO_oovv.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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AOtoMO_transform.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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basis_correction.f90
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ECMD
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2019-07-15 12:07:54 +02:00 |
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Bethe_Salpeter_A_matrix_dynamic.f90
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fix option mismatch
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2020-06-17 22:10:08 +02:00 |
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Bethe_Salpeter_A_matrix.f90
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switch to eDFT
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2020-04-26 16:07:45 +02:00 |
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Bethe_Salpeter_AB_matrix_dynamic.f90
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-w
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2020-06-11 15:36:16 +02:00 |
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Bethe_Salpeter_B_matrix.f90
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switch to eDFT
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2020-04-26 16:07:45 +02:00 |
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Bethe_Salpeter_dynamic_perturbation_iterative.f90
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BSE2 iterative
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2020-06-17 14:32:37 +02:00 |
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Bethe_Salpeter_dynamic_perturbation.f90
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fix option mismatch
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2020-06-17 22:10:08 +02:00 |
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Bethe_Salpeter_ZA_matrix_dynamic.f90
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fix option mismatch
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2020-06-17 22:10:08 +02:00 |
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Bethe_Salpeter_ZAB_matrix_dynamic.f90
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spin in W
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2020-06-14 13:04:16 +02:00 |
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Bethe_Salpeter.f90
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fix option mismatch
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2020-06-17 22:10:08 +02:00 |
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BSE2_A_matrix_dynamic.f90
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new basis
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2020-06-04 13:08:31 +02:00 |
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BSE2_B_matrix_dynamic.f90
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fix option mismatch
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2020-06-17 22:10:08 +02:00 |
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BSE2_dynamic_perturbation_iterative.f90
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BSE add file
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2020-06-17 22:46:38 +02:00 |
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BSE2_dynamic_perturbation.f90
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fix another mismatch in options
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2020-06-18 08:47:51 +02:00 |
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BSE2.f90
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BSE2 iterative
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2020-06-17 14:32:37 +02:00 |
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CCD_correlation_energy.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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CCD.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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CCSD_correlation_energy.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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CCSD_Ec_nc.f90
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non-canonical CC
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2019-09-11 20:56:36 +02:00 |
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CCSD.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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CCSDT.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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chem_to_phys_ERI.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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CIS.f90
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switch to eDFT
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2020-04-26 16:07:45 +02:00 |
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CISD.f90
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star implementation of CISD
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2020-04-20 12:28:19 +02:00 |
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Coulomb_matrix_AO_basis.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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Coulomb_matrix_MO_basis.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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dcgw.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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density_matrix.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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density.f90
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GW correction
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2019-07-09 23:09:32 +02:00 |
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dft_grid.f
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basis correction
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2019-07-09 16:17:10 +02:00 |
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drCCD.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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drift.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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dSigmaC.f90
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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ec_srlda.f90
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ECMD
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2019-07-15 12:07:54 +02:00 |
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ecmd_lda.f90
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ECMD
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2019-07-15 12:07:54 +02:00 |
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evGF2.f90
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new options
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2020-06-16 14:02:14 +02:00 |
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evGF3.f90
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stop
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2020-06-03 12:46:26 +02:00 |
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evGT.f90
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new options for dBSE
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2020-06-14 21:20:01 +02:00 |
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evGW.f90
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new options for dBSE
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2020-06-14 21:20:01 +02:00 |
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exchange_matrix_AO_basis.f90
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UHF is working
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2019-03-19 11:21:34 +01:00 |
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exchange_matrix_MO_basis.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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excitation_density_RI.f90
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fix DIIS in GW
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2019-04-01 15:53:39 +02:00 |
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excitation_density_SOSEX_RI.f90
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basis correction
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2019-07-09 16:17:10 +02:00 |
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excitation_density_SOSEX.f90
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cleanup excitation_energy
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2019-04-02 09:59:30 +02:00 |
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excitation_density_Tmatrix.f90
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b4 removing soG0T0
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2020-04-13 11:33:48 +02:00 |
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excitation_density.f90
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fix bug in BSE triplet
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2020-06-09 21:24:37 +02:00 |
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f_grid.f90
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GW correction
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2019-07-09 23:09:32 +02:00 |
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fc_srlda.f90
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ECMD
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2019-07-15 12:07:54 +02:00 |
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form_abh.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_cF_nc.f90
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non-canonical CCSD
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2019-09-11 14:47:18 +02:00 |
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form_cW_nc.f90
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non-canonical CC
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2019-09-11 20:56:36 +02:00 |
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form_delta_OOOVVV.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_delta_OOVV.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_delta_OV.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_EOM_one_body.f90
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create utils
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2019-03-20 13:38:42 +01:00 |
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form_EOM_two_body.f90
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create utils
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2019-03-20 13:38:42 +01:00 |
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form_g.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_h.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_ladder_r.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_r1_nc.f90
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non-canonical CC
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2019-09-11 20:56:36 +02:00 |
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form_r1.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_r2_nc.f90
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non-canonical CCSD
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2019-09-11 14:47:18 +02:00 |
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form_r2.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_ring_r.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_T.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_tau_nc.f90
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non-canonical CCSD
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2019-09-11 14:47:18 +02:00 |
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form_tau.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_taus_nc.f90
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non-canonical CCSD
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2019-09-11 14:47:18 +02:00 |
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form_u.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_ub.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_ubb.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_v.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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form_X.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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G0F2.f90
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new options
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2020-06-16 14:02:14 +02:00 |
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G0F3.f90
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GF clean up
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2020-03-19 10:21:18 +01:00 |
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G0T0.f90
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new options for dBSE
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2020-06-14 21:20:01 +02:00 |
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G0W0.f90
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fix option mismatch
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2020-06-17 22:10:08 +02:00 |
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generate_shell.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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Green_function.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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Hartree_matrix_AO_basis.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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Hartree_matrix_MO_basis.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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huckel_guess.f90
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examples
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2020-01-17 17:35:40 +01:00 |
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initialize_random_generator.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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lCCD.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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linear_response_A_matrix.f90
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star implementation of CISD
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2020-04-20 12:28:19 +02:00 |
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linear_response_B_matrix.f90
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GIC functional
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2020-04-06 19:40:42 +02:00 |
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linear_response_B_pp.f90
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b4 removing soG0T0
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2020-04-13 11:33:48 +02:00 |
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linear_response_C_pp.f90
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RS in GW
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2020-04-16 17:02:01 +02:00 |
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linear_response_D_pp.f90
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RS in GW
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2020-04-16 17:02:01 +02:00 |
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linear_response_ph.f90
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T-matrix self-energy
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2019-10-06 22:35:36 +02:00 |
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linear_response_pp.f90
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RS in GW
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2020-04-16 17:02:01 +02:00 |
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linear_response.f90
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dynamic correction
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2020-04-22 00:39:52 +02:00 |
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LSD_SR.f
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ECMD
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2019-07-15 12:07:54 +02:00 |
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Makefile
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remove ERI copy in qsGW
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2019-10-30 10:31:05 +01:00 |
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MCMP2.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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MinMCMP2.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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mo_guess.f90
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examples
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2020-01-17 17:35:40 +01:00 |
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MO_values_grid.f90
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GW correction
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2019-07-09 23:09:32 +02:00 |
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MOM_overlap.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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MOM.f90
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correcting bug in MOM
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2019-05-08 09:06:14 +02:00 |
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MOtoAO_transform.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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MP2.f90
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clean up
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2020-01-15 22:29:43 +01:00 |
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MP2F12.f90
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bug
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2019-10-28 16:34:09 +01:00 |
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MP3_correlation_energy.f90
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core in CC
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2020-03-26 16:57:46 +01:00 |
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MP3.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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mu_grid.f90
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GW correction
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2019-07-09 17:25:21 +02:00 |
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natural_orbital.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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NDrift.f90
|
cleanup
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2019-03-19 10:13:33 +01:00 |
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Newton.f90
|
cleanup
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2019-03-19 10:13:33 +01:00 |
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norm_trial.f90
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cleanup
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2019-03-19 10:13:33 +01:00 |
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optimize_timestep.f90
|
cleanup
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2019-03-19 10:13:33 +01:00 |
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orthogonalization_matrix.f90
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non dTDA
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2020-06-01 11:35:17 +02:00 |
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overlap.f90
|
cleanup
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2019-03-19 10:13:33 +01:00 |
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pCCD.f90
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
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phys_to_chem_ERI.f90
|
EOM-CC under way
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2019-03-19 23:02:22 +01:00 |
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plot_GW.f90
|
cleanup
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2019-03-19 10:13:33 +01:00 |
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ppRPA.f90
|
star implementation of CISD
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2020-04-20 12:28:19 +02:00 |
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print_evGF2.f90
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numgrid
|
2020-03-21 16:31:39 +01:00 |
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print_evGF3.f90
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numgrid
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2020-03-21 16:31:39 +01:00 |
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print_evGT.f90
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evGT
|
2020-04-13 14:19:14 +02:00 |
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print_evGW.f90
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evGT
|
2020-04-13 14:19:14 +02:00 |
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print_excitation.f90
|
b4 removing soG0T0
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2020-04-13 11:33:48 +02:00 |
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print_G0F2.f90
|
numgrid
|
2020-03-21 16:31:39 +01:00 |
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print_G0F3.f90
|
GF clean up
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2020-03-19 10:21:18 +01:00 |
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print_G0T0.f90
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evGT
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2020-04-13 14:19:14 +02:00 |
|
print_G0W0.f90
|
clean up
|
2020-01-15 22:29:43 +01:00 |
|
print_qsGW.f90
|
clean up
|
2020-01-15 22:29:43 +01:00 |
|
print_RHF.f90
|
clean up
|
2020-01-15 22:29:43 +01:00 |
|
print_transition_vectors.f90
|
(1)
|
2020-06-05 22:34:32 +02:00 |
|
print_UHF.f90
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
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QP_graph.f90
|
graphical GW
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2020-03-12 15:04:16 +01:00 |
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QP_roots.f90
|
experimenting with QP_roots
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2020-02-12 21:44:35 +01:00 |
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qsGW_PT.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
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qsGW.f90
|
new options for dBSE
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2020-06-14 21:20:01 +02:00 |
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QuAcK.f90
|
new options
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2020-06-16 14:02:14 +02:00 |
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quadrature_grid.f90
|
workin on numgrid
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2020-03-25 09:48:58 +01:00 |
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rCCD.f90
|
core in CC
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2020-03-26 16:57:46 +01:00 |
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read_F12_integrals.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
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read_grid.f90
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
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read_methods.f90
|
star implementation of CISD
|
2020-04-20 12:28:19 +02:00 |
|
read_MOs.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
read_options.f90
|
fix another mismatch in options
|
2020-06-18 08:47:51 +02:00 |
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renormalization_factor_Tmatrix.f90
|
b4 removing soG0T0
|
2020-04-13 11:33:48 +02:00 |
|
renormalization_factor.f90
|
COHSEX done and debugged
|
2019-10-24 08:07:31 +02:00 |
|
RHF.f90
|
examples
|
2020-01-17 17:35:40 +01:00 |
|
rij.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
RPA.f90
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
|
RPAx.f90
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
|
self_energy_correlation_diag.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
self_energy_correlation.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
self_energy_exchange.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
self_energy_Tmatrix_diag.f90
|
update stretched H2
|
2020-04-09 14:31:50 +02:00 |
|
self_energy_Tmatrix.f90
|
revive eDFT code
|
2020-03-14 23:00:44 +01:00 |
|
SigmaC.f90
|
QP solutions
|
2020-02-12 12:25:24 +01:00 |
|
sort_ppRPA.f90
|
cleaning ppRPA
|
2020-04-15 08:53:02 +02:00 |
|
spatial_to_spin_ERI.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
spatial_to_spin_MO_energy.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
transition_probability.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
UHF.f90
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
