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Code Releases Activity
QuAcK/src/eDFT
History
Pierre-Francois Loos 3c050ffe4f Radovan fix numgrid
2020-03-22 15:33:49 +01:00
..
obj
Radovan fix numgrid
2020-03-22 15:33:49 +01:00
AO_values_grid.f90
create utils
2019-03-20 13:38:42 +01:00
B88_gga_exchange_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
B88_gga_exchange_potential.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
C16_lda_correlation_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
C16_lda_correlation_potential.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
correlation_derivative_discontinuity.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
correlation_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
correlation_individual_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
correlation_potential.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
density.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
dft_grid.F
scan
2019-10-06 22:39:11 +02:00
eDFT.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
elda_correlation_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
elda_correlation_individual_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
elda_correlation_potential.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
electron_number.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
exchange_derivative_discontinuity.f90
commit b4 removing LZ routines
2020-03-16 22:08:04 +01:00
exchange_energy.f90
R and U density matrices
2020-03-15 14:33:53 +01:00
exchange_individual_energy.f90
individual energies for lda correlation
2020-03-16 23:28:56 +01:00
exchange_potential.f90
commit b4 removing LZ routines
2020-03-16 22:08:04 +01:00
fock_exchange_energy.f90
revive eDFT code
2020-03-14 23:00:44 +01:00
fock_exchange_potential.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
G96_gga_exchange_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
G96_gga_exchange_potential.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
generate_shell.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
gga_correlation_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
gga_correlation_potential.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
gga_exchange_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
gga_exchange_potential.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
GOK_RKS.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
GOK_UKS.f90
R and U density matrices
2020-03-15 14:33:53 +01:00
gradient_density.f90
workin on restricted
2020-03-15 16:29:43 +01:00
hartree_coulomb.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
individual_energy.f90
more rm LZ
2020-03-16 22:10:42 +01:00
lda_correlation_derivative_discontinuity.f90
rename routines
2020-03-16 10:48:54 +01:00
lda_correlation_energy.f90
individual energies for lda correlation
2020-03-16 23:28:56 +01:00
lda_correlation_individual_energy.f90
rename routines
2020-03-16 10:48:54 +01:00
lda_correlation_potential.f90
individual energies for lda correlation
2020-03-16 23:28:56 +01:00
lda_exchange_derivative_discontinuity.f90
DD eLDA
2020-03-17 11:29:20 +01:00
lda_exchange_energy.f90
commit b4 removing LZ routines
2020-03-16 22:08:04 +01:00
lda_exchange_individual_energy.f90
DD eLDA
2020-03-17 11:29:20 +01:00
lda_exchange_potential.f90
R and U density matrices
2020-03-15 14:33:53 +01:00
LIM_RKS.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
Makefile
Radovan fix numgrid
2020-03-22 15:33:49 +01:00
MFL20_lda_correlation_derivative_discontinuity.f90
rename routines
2020-03-16 10:48:54 +01:00
MFL20_lda_correlation_individual_energy.f90
rename routines
2020-03-16 10:48:54 +01:00
numgrid.f90
numgrid
2020-03-21 16:31:39 +01:00
one_electron_density.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
orthogonalization_matrix.f90
basis correction
2019-07-09 16:17:10 +02:00
print_individual_energy.f90
more rm LZ
2020-03-16 22:10:42 +01:00
print_restricted_individual_energy.f90
LIM
2020-03-18 11:10:21 +01:00
print_RKS.f90
workin on restricted
2020-03-15 16:29:43 +01:00
print_UKS.f90
R or U
2020-03-15 08:24:15 +01:00
quadrature_grid.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
read_grid.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
read_options.f90
DD eLDA
2020-03-17 11:29:20 +01:00
restricted_correlation_derivative_discontinuity.f90
restricted formalism
2020-03-15 22:37:40 +01:00
restricted_correlation_energy.f90
individual energies for lda correlation
2020-03-16 23:28:56 +01:00
restricted_correlation_individual_energy.f90
restricted formalism
2020-03-15 22:37:40 +01:00
restricted_correlation_potential.f90
individual energies for lda correlation
2020-03-16 23:28:56 +01:00
restricted_density_matrix.f90
workin on restricted
2020-03-15 16:29:43 +01:00
restricted_elda_correlation_energy.f90
RMFL20 done
2020-03-17 19:35:00 +01:00
restricted_elda_correlation_individual_energy.f90
RMFL20 done
2020-03-17 19:35:00 +01:00
restricted_elda_correlation_potential.f90
eLDA correlation potential under work
2020-03-17 11:50:11 +01:00
restricted_elda_exchange_energy.f90
Debug in progress
2020-03-17 22:39:04 +01:00
restricted_individual_energy.f90
LIM
2020-03-18 11:10:21 +01:00
restricted_lda_correlation_derivative_discontinuity.f90
RMFL20 done
2020-03-17 19:35:00 +01:00
restricted_lda_correlation_energy.f90
DD eLDA
2020-03-17 11:29:29 +01:00
restricted_lda_correlation_individual_energy.f90
restricted formalism
2020-03-15 22:37:40 +01:00
restricted_lda_correlation_potential.f90
DD eLDA
2020-03-17 11:29:29 +01:00
RMFL20_lda_correlation_derivative_discontinuity.f90
Debug in progress
2020-03-17 22:39:04 +01:00
RMFL20_lda_correlation_energy.f90
RMFL20 done
2020-03-17 19:35:00 +01:00
RMFL20_lda_correlation_individual_energy.f90
RMFL20 done
2020-03-17 19:35:00 +01:00
RMFL20_lda_correlation_potential.f90
eLDA correlation potential under work
2020-03-17 11:50:05 +01:00
RMFL20_lda_exchange_derivative_discontinuity.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
RMFL20_lda_exchange_energy.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
RMFL20_lda_exchange_individual_energy.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
RMFL20_lda_exchange_potential.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
RS51_lda_exchange_energy.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
RS51_lda_exchange_individual_energy.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
RS51_lda_exchange_potential.f90
moved Cx in parameters
2020-03-18 16:06:29 +01:00
RVWN5_lda_correlation_energy.f90
RMFL20 done
2020-03-17 19:35:00 +01:00
RVWN5_lda_correlation_individual_energy.f90
commit b4 removing LZ routines
2020-03-16 22:08:04 +01:00
RVWN5_lda_correlation_potential.f90
restricted individual energies
2020-03-15 21:48:00 +01:00
S51_lda_exchange_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
S51_lda_exchange_potential.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
select_rung.f90
restricted formalism
2020-03-15 22:37:40 +01:00
test_explicit.f90
numgrid
2020-03-21 16:31:39 +01:00
unrestricted_density_matrix.f90
R and U density matrices
2020-03-15 14:34:18 +01:00
VWN5_lda_correlation_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
VWN5_lda_correlation_individual_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
VWN5_lda_correlation_potential.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
W38_lda_correlation_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
W38_lda_correlation_individual_energy.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00
W38_lda_correlation_potential.f90
xcDFT -> eDFT
2019-03-19 11:33:49 +01:00