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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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B88_gga_exchange_energy.f90
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starting implementing B88
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2020-03-28 22:52:45 +01:00 |
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B88_gga_exchange_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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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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C16_lda_correlation_energy.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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C16_lda_correlation_potential.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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correlation_derivative_discontinuity.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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correlation_energy.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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correlation_individual_energy.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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correlation_potential.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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density.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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dft_grid.F
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scan
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2019-10-06 22:39:11 +02:00 |
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eDFT.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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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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fix bug in LDA shift
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2020-03-31 22:15:45 +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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exchange_derivative_discontinuity.f90
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commit b4 removing LZ routines
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2020-03-16 22:08:04 +01:00 |
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exchange_energy.f90
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R and U density matrices
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2020-03-15 14:33:53 +01:00 |
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exchange_individual_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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exchange_potential.f90
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commit b4 removing LZ routines
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2020-03-16 22:08:04 +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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fock_exchange_individual_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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fock_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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G96_gga_exchange_energy.f90
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starting implementing B88
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2020-03-28 22:52:45 +01:00 |
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G96_gga_exchange_potential.f90
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starting implementing B88
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2020-03-28 22:52:45 +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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gga_correlation_energy.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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gga_correlation_potential.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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gga_exchange_energy.f90
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starting implementing B88
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2020-03-28 22:52:45 +01:00 |
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gga_exchange_potential.f90
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starting implementing B88
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2020-03-28 22:52:45 +01:00 |
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GOK_RKS.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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GOK_UKS.f90
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R and U density matrices
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2020-03-15 14:33:53 +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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huckel_guess.f90
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huckel guess in eDFT
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2020-03-29 21:35:40 +02:00 |
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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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lda_correlation_derivative_discontinuity.f90
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rename routines
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2020-03-16 10:48:54 +01:00 |
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lda_correlation_energy.f90
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individual energies for lda correlation
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2020-03-16 23:28:56 +01:00 |
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lda_correlation_individual_energy.f90
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rename routines
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2020-03-16 10:48:54 +01:00 |
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lda_correlation_potential.f90
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individual energies for lda correlation
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2020-03-16 23:28:56 +01:00 |
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lda_exchange_derivative_discontinuity.f90
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DD eLDA
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2020-03-17 11:29:20 +01:00 |
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lda_exchange_energy.f90
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commit b4 removing LZ routines
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2020-03-16 22:08:04 +01:00 |
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lda_exchange_individual_energy.f90
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DD eLDA
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2020-03-17 11:29:20 +01:00 |
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lda_exchange_potential.f90
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R and U density matrices
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2020-03-15 14:33:53 +01:00 |
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LIM_RKS.f90
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starting implementing B88
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2020-03-28 22:52:45 +01:00 |
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Makefile
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Fix Makefile Thanks toto
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2020-03-27 10:14:38 +01:00 |
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MFL20_lda_correlation_derivative_discontinuity.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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MFL20_lda_correlation_individual_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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mo_guess.f90
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huckel guess in eDFT
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2020-03-29 21:35:40 +02:00 |
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numgrid.f90
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numgrid
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2020-03-21 16:31:39 +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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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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minor bug
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2020-03-30 23:51:47 +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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R or U
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2020-03-15 08:24:15 +01:00 |
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quadrature_grid.f90
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pCCD and ppRPA
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2020-03-24 12:28:56 +01:00 |
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RB88_gga_exchange_energy.f90
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starting implementing B88
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2020-03-28 22:52:45 +01:00 |
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RB88_gga_exchange_potential.f90
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starting implementing B88
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2020-03-28 22:52:45 +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.f90
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DD eLDA
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2020-03-17 11:29:20 +01:00 |
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restricted_auxiliary_energy.f90
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auxiliary energies
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2020-03-30 22:45:05 +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 for lda correlation
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2020-03-16 23:28:56 +01:00 |
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restricted_correlation_individual_energy.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_potential.f90
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individual energies for lda correlation
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2020-03-16 23:28:56 +01:00 |
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restricted_density_matrix.f90
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fix bug in eDFT
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2020-03-23 08:53:19 +01:00 |
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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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fix bug in LDA shift
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2020-03-31 22:15:45 +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_individual_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_lda_correlation_derivative_discontinuity.f90
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RMFL20 done
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2020-03-17 19:35:00 +01:00 |
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restricted_lda_correlation_energy.f90
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DD eLDA
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2020-03-17 11:29:29 +01:00 |
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restricted_lda_correlation_individual_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_lda_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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RMFL20_lda_correlation_derivative_discontinuity.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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RMFL20_lda_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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RMFL20_lda_correlation_individual_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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RMFL20_lda_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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RMFL20_lda_exchange_derivative_discontinuity.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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RMFL20_lda_exchange_energy.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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RMFL20_lda_exchange_individual_energy.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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RMFL20_lda_exchange_potential.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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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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moved Cx in parameters
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2020-03-18 16:06:29 +01:00 |
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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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minor bug
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2020-03-30 23:51:47 +02:00 |
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RVWN5_lda_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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S51_lda_exchange_energy.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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S51_lda_exchange_potential.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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select_rung.f90
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restricted formalism
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2020-03-15 22:37:40 +01:00 |
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unrestricted_density_matrix.f90
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R and U density matrices
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2020-03-15 14:34:18 +01:00 |
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VWN5_lda_correlation_energy.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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VWN5_lda_correlation_individual_energy.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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VWN5_lda_correlation_potential.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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W38_lda_correlation_energy.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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W38_lda_correlation_individual_energy.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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W38_lda_correlation_potential.f90
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
