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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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fix bug
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2021-02-13 22:48:32 +01:00 |
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eDFT.f90
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guess mix in eDFT
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2021-01-31 23:24:25 +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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fock_exchange_energy.f90
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revive eDFT code
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2020-03-14 23:00:44 +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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GOK_RKS.f90
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occnum
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2020-09-11 11:55:04 +02:00 |
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GOK_UKS.f90
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fix bug
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2021-02-13 22:49:15 +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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hartree_coulomb.f90
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moved Cx in parameters
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2020-03-18 16:06:29 +01:00 |
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lda_exchange_potential.f90
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modifications for the parameters of the weight-dependent functionnals
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2020-07-02 18:49:42 +02:00 |
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LIM_RKS.f90
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occnum
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2020-09-11 11:55:04 +02:00 |
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MOM_RKS.f90
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occnum
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2020-09-11 11:55:04 +02:00 |
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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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orthogonalization_matrix.f90
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basis correction
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2019-07-09 16:17:10 +02:00 |
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print_individual_energy.f90
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more rm LZ
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2020-03-16 22:10:42 +01:00 |
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print_restricted_individual_energy.f90
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Three-state extension and MOM
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2020-04-26 23:17:27 +02:00 |
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print_RKS.f90
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shuffle SCF
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2020-03-30 17:50:07 +02:00 |
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print_UKS.f90
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fix homo and lumo
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2020-09-15 11:18:24 +02:00 |
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print_unrestricted_individual_energy.f90
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update UGW
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2020-09-21 16:54:38 +02:00 |
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RB88_gga_exchange_energy.f90
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B88 for ensemble starting implementation
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2020-04-06 22:27:13 +02:00 |
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RB88_gga_exchange_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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RB88_gga_exchange_potential.f90
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B88 for ensemble starting implementation
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2020-04-06 22:27:13 +02:00 |
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RCC_lda_exchange_derivative_discontinuity.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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RCC_lda_exchange_energy.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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RCC_lda_exchange_individual_energy.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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RCC_lda_exchange_potential.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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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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fix eDFT for fractional spin
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2021-01-26 21:28:05 +01:00 |
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restricted_auxiliary_energy.f90
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occnum
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2020-09-11 11:55:04 +02:00 |
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restricted_correlation_derivative_discontinuity.f90
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restricted formalism
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2020-03-15 22:37:40 +01:00 |
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restricted_correlation_energy.f90
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individual energies fixed at fucking last
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2020-04-01 22:59:52 +02:00 |
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restricted_correlation_individual_energy.f90
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individual energies fixed at fucking last
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2020-04-01 22:59:52 +02:00 |
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restricted_correlation_potential.f90
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individual energies fixed at fucking last
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2020-04-01 22:59:52 +02:00 |
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restricted_density_matrix.f90
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occnum
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2020-09-11 11:55:04 +02:00 |
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restricted_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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restricted_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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restricted_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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restricted_exchange_derivative_discontinuity.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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restricted_exchange_energy.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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restricted_exchange_individual_energy.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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restricted_exchange_potential.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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restricted_fock_exchange_energy.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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restricted_fock_exchange_individual_energy.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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restricted_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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restricted_gga_exchange_derivative_discontinuity.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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restricted_gga_exchange_energy.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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restricted_gga_exchange_individual_energy.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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restricted_gga_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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restricted_individual_energy.f90
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occnum
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2020-09-11 11:55:04 +02:00 |
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restricted_lda_correlation_derivative_discontinuity.f90
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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restricted_lda_correlation_energy.f90
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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restricted_lda_correlation_individual_energy.f90
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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restricted_lda_correlation_potential.f90
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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restricted_lda_exchange_derivative_discontinuity.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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restricted_lda_exchange_energy.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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restricted_lda_exchange_individual_energy.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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restricted_lda_exchange_potential.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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RMFL20_lda_correlation_derivative_discontinuity.f90
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Three-state extension and MOM
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2020-04-26 23:17:27 +02:00 |
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RMFL20_lda_correlation_energy.f90
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Three-state extension and MOM
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2020-04-26 23:17:27 +02:00 |
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RMFL20_lda_correlation_individual_energy.f90
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Three-state extension and MOM
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2020-04-26 23:17:27 +02:00 |
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RMFL20_lda_correlation_potential.f90
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Three-state extension and MOM
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2020-04-26 23:17:27 +02:00 |
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RMFL20_lda_exchange_derivative_discontinuity.f90
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GIC functional
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2020-04-06 19:40:42 +02:00 |
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RMFL20_lda_exchange_energy.f90
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GIC functional
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2020-04-06 19:40:42 +02:00 |
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RMFL20_lda_exchange_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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RMFL20_lda_exchange_potential.f90
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individual energies fixed at fucking last
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2020-04-01 22:59:52 +02:00 |
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RS51_lda_exchange_energy.f90
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moved Cx in parameters
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2020-03-18 16:06:29 +01:00 |
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RS51_lda_exchange_individual_energy.f90
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individual energies fixed at fucking last
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2020-04-01 22:59:52 +02:00 |
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RS51_lda_exchange_potential.f90
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moved Cx in parameters
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2020-03-18 16:06:29 +01:00 |
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RVWN5_lda_correlation_energy.f90
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RMFL20 done
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2020-03-17 19:35:00 +01:00 |
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RVWN5_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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RVWN5_lda_correlation_potential.f90
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individual energies fixed at fucking last
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2020-04-01 22:59:52 +02:00 |
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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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OK with GGA exchange functionals
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2021-02-12 16:47:40 +01:00 |
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UB88_gga_exchange_potential.f90
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OK with GGA exchange functionals
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2021-02-12 16:47:40 +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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scaling N-centered
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2020-09-29 11:47:18 +02:00 |
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UCC_lda_exchange_energy.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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UCC_lda_exchange_individual_energy.f90
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scaling N-centered
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2020-09-29 11:47:18 +02:00 |
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UCC_lda_exchange_potential.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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UG96_gga_exchange_energy.f90
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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UG96_gga_exchange_potential.f90
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +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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scaling N-centered
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2020-09-29 11:47:18 +02:00 |
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unrestricted_correlation_derivative_discontinuity.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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unrestricted_correlation_energy.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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unrestricted_correlation_individual_energy.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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unrestricted_correlation_potential.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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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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working on structure eDFT code
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2021-02-13 23:09:52 +01:00 |
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unrestricted_exchange_energy.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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unrestricted_exchange_individual_energy.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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unrestricted_exchange_potential.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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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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more structure in the code
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2020-07-06 20:57:27 +02:00 |
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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_energy.f90
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OK with GGA exchange functionals
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2021-02-12 16:47:40 +01:00 |
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unrestricted_gga_correlation_potential.f90
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working on LYP potential
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2021-02-12 22:34:20 +01:00 |
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unrestricted_gga_exchange_derivative_discontinuity.f90
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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unrestricted_gga_exchange_energy.f90
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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unrestricted_gga_exchange_individual_energy.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_exchange_potential.f90
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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unrestricted_individual_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_lda_correlation_derivative_discontinuity.f90
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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unrestricted_lda_correlation_energy.f90
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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unrestricted_lda_correlation_individual_energy.f90
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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unrestricted_lda_correlation_potential.f90
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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unrestricted_lda_exchange_derivative_discontinuity.f90
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scaling N-centered
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2020-09-29 11:47:18 +02:00 |
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unrestricted_lda_exchange_energy.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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unrestricted_lda_exchange_individual_energy.f90
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scaling N-centered
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2020-09-29 11:47:18 +02:00 |
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unrestricted_lda_exchange_potential.f90
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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unrestricted_mgga_correlation_potential.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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unrestricted_mgga_exchange_derivative_discontinuity.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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unrestricted_mgga_exchange_energy.f90
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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unrestricted_mgga_exchange_individual_energy.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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unrestricted_mgga_exchange_potential.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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UPBE_gga_exchange_energy.f90
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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UPBE_gga_exchange_potential.f90
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OK with GGA exchange functionals
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2021-02-12 16:47:40 +01:00 |
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US51_lda_exchange_energy.f90
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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US51_lda_exchange_individual_energy.f90
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scaling N-centered
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2020-09-29 11:47:18 +02:00 |
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US51_lda_exchange_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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UVWN5_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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UVWN5_lda_correlation_individual_energy.f90
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fix correlation individual energies
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2020-07-08 11:57:04 +02:00 |
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UVWN5_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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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 |
