| .. |
|
obj
|
Radovan fix numgrid
|
2020-03-22 15:33:49 +01:00 |
|
allocate_grid.f90
|
build and allocate numgrid
|
2020-03-25 10:39:45 +01:00 |
|
AO_values_grid.f90
|
numgrid test
|
2020-03-23 17:26:12 +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 |
|
build_grid.f90
|
build and allocate numgrid
|
2020-03-25 10:39:45 +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
|
build and allocate numgrid
|
2020-03-25 10:39:45 +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
|
fix bug in eDFT
|
2020-03-23 08:53:19 +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
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +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
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +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
|
fix bug in eDFT
|
2020-03-23 08:53:19 +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 |
|
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 |
