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obj
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Radovan fix numgrid
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2020-03-22 15:33:49 +01:00 |
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allocate_grid.f90
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fix bug in RMFL20
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2020-03-31 12:39:26 +02:00 |
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AO_values_grid.f90
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numgrid test
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2020-03-23 17:26:12 +01:00 |
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build_grid.f90
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fix bug in RMFL20
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2020-03-31 12:39:26 +02:00 |
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density.f90
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remove examples dir
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2020-10-14 15:07:35 +02:00 |
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eDFT_UKS.f90
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problem print HOMO/LUMO
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2022-01-06 10:23:48 +01:00 |
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eDFT.f90
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more clean up
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2021-11-30 09:35:04 +01:00 |
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elda_correlation_energy.f90
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fix bug in LDA shift
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2020-03-31 22:15:45 +02:00 |
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elda_correlation_individual_energy.f90
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clean up
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2020-07-06 15:42:21 +02:00 |
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elda_correlation_potential.f90
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fix bug in LDA shift
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2020-03-31 22:15:45 +02:00 |
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electron_number.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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generate_shell.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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gradient_density.f90
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workin on restricted
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2020-03-15 16:29:43 +01:00 |
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one_electron_density.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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print_UKS.f90
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fix probleme HOMO/LUMO
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2022-01-06 11:18:34 +01:00 |
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print_unrestricted_individual_energy.f90
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print LZ
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2022-01-06 11:35:52 +01:00 |
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read_grid.f90
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debug numgrid
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2020-03-25 12:56:28 +01:00 |
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read_options_dft.f90
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commit b4 indiv energy
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2021-11-29 13:11:01 +01:00 |
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select_rung.f90
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working on structure eDFT code
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2021-02-13 23:09:52 +01:00 |
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UB88_gga_exchange_energy.f90
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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UB88_gga_exchange_potential.f90
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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UC16_lda_correlation_energy.f90
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clean up unrestricted
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2020-07-02 14:27:38 +02:00 |
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UC16_lda_correlation_potential.f90
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clean up unrestricted
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2020-07-02 14:27:38 +02:00 |
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UCC_lda_exchange_derivative_discontinuity.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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UCC_lda_exchange_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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UCC_lda_exchange_individual_energy.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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UCC_lda_exchange_potential.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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UG96_gga_exchange_energy.f90
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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UG96_gga_exchange_potential.f90
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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ULYP_gga_correlation_energy.f90
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LYP done
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2021-02-13 22:31:46 +01:00 |
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ULYP_gga_correlation_potential.f90
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LYP done
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2021-02-13 22:31:46 +01:00 |
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unrestricted_auxiliary_energy.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_correlation_derivative_discontinuity.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_correlation_energy.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_correlation_individual_energy.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_correlation_potential.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_density_matrix.f90
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occnum
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2020-09-11 11:55:04 +02:00 |
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unrestricted_exchange_derivative_discontinuity.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_exchange_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_exchange_individual_energy.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_exchange_potential.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_fock_exchange_energy.f90
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fix eDFT for fractional spin
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2021-01-26 21:28:05 +01:00 |
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unrestricted_fock_exchange_individual_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_fock_exchange_potential.f90
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more structure in the code
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2020-07-06 20:57:27 +02:00 |
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unrestricted_gga_correlation_derivative_discontinuity.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_gga_correlation_energy.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_gga_correlation_potential.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_gga_exchange_derivative_discontinuity.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_gga_exchange_energy.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_gga_exchange_individual_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_gga_exchange_potential.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_hartree_energy.f90
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add hartree energy and potential
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2021-11-30 09:29:50 +01:00 |
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unrestricted_hartree_individual_energy.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_hartree_potential.f90
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add hartree energy and potential
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2021-11-30 09:29:50 +01:00 |
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unrestricted_hybrid_correlation_derivative_discontinuity.f90
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looking for bug
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2021-11-30 13:43:37 +01:00 |
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unrestricted_hybrid_correlation_energy.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_hybrid_correlation_individual_energy.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_hybrid_correlation_potential.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_hybrid_exchange_derivative_discontinuity.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_hybrid_exchange_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_hybrid_exchange_individual_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_hybrid_exchange_potential.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_individual_energy.f90
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print LZ
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2022-01-06 11:35:52 +01:00 |
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unrestricted_lda_correlation_derivative_discontinuity.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_lda_correlation_energy.f90
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forgot initialization
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2021-11-02 10:57:41 +01:00 |
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unrestricted_lda_correlation_individual_energy.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_lda_correlation_potential.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_lda_exchange_derivative_discontinuity.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_lda_exchange_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_lda_exchange_individual_energy.f90
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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unrestricted_lda_exchange_potential.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_mgga_correlation_derivative_discontinuity.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_mgga_correlation_energy.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_mgga_correlation_potential.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_mgga_exchange_derivative_discontinuity.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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unrestricted_mgga_exchange_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_mgga_exchange_individual_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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unrestricted_mgga_exchange_potential.f90
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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UPBE_gga_correlation_energy.f90
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UPBE
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2021-03-01 15:01:47 +01:00 |
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UPBE_gga_correlation_potential.f90
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UPBE
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2021-03-01 15:01:47 +01:00 |
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UPBE_gga_exchange_energy.f90
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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UPBE_gga_exchange_potential.f90
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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UPW92_lda_correlation_energy.f90
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fixing up qsGW Ec
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2021-03-01 14:55:29 +01:00 |
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UPW92_lda_correlation_potential.f90
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fixing up qsGW Ec
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2021-03-01 14:55:29 +01:00 |
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US51_lda_exchange_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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US51_lda_exchange_individual_energy.f90
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fix bug in LZc
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2021-12-07 09:41:14 +01:00 |
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US51_lda_exchange_potential.f90
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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UVWN3_lda_correlation_energy.f90
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fixing up qsGW Ec
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2021-03-01 14:55:29 +01:00 |
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UVWN3_lda_correlation_individual_energy.f90
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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UVWN3_lda_correlation_potential.f90
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fixing up qsGW Ec
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2021-03-01 14:55:29 +01:00 |
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UVWN5_lda_correlation_energy.f90
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fix bug in individual energies for VWN
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2021-11-01 21:51:02 +01:00 |
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UVWN5_lda_correlation_individual_energy.f90
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fix bug in LZc
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2021-12-07 09:41:14 +01:00 |
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UVWN5_lda_correlation_potential.f90
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curvature corrected functional revisited
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2021-11-24 10:25:48 +01:00 |
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UW38_lda_correlation_energy.f90
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clean up
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2020-07-06 15:42:21 +02:00 |
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UW38_lda_correlation_individual_energy.f90
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clean up
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2020-07-06 15:42:21 +02:00 |
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UW38_lda_correlation_potential.f90
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clean up unrestricted
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2020-07-02 14:27:38 +02:00 |
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xc_potential.f90
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
