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mirror of https://github.com/pfloos/quack synced 2024-12-23 21:03:47 +01:00
QuAcK/src/eDFT
2022-01-31 13:19:42 +01:00
..
obj Radovan fix numgrid 2020-03-22 15:33:49 +01:00
allocate_grid.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
AO_values_grid.f90 numgrid test 2020-03-23 17:26:12 +01:00
auxiliary_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
B88_gga_exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
B88_gga_exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
build_grid.f90 fix bug in RMFL20 2020-03-31 12:39:26 +02:00
C16_lda_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
C16_lda_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
CC_lda_exchange_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
CC_lda_exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
CC_lda_exchange_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
CC_lda_exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
correlation_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
correlation_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
density_matrix.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
density.f90 remove examples dir 2020-10-14 15:07:35 +02:00
eDFT_UKS.f90 clean linear response and static BSE2 kernel 2022-01-31 13:19:42 +01:00
eDFT.f90 more clean up 2021-11-30 09:35:04 +01:00
elda_correlation_energy.f90 fix bug in LDA shift 2020-03-31 22:15:45 +02:00
elda_correlation_individual_energy.f90 clean up 2020-07-06 15:42:21 +02:00
elda_correlation_potential.f90 fix bug in LDA shift 2020-03-31 22:15:45 +02:00
electron_number.f90 xcDFT -> eDFT 2019-03-19 11:33:49 +01:00
exchange_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
exchange_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
fock_exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
fock_exchange_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
fock_exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
G96_gga_exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
G96_gga_exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
generate_shell.f90 xcDFT -> eDFT 2019-03-19 11:33:49 +01:00
gga_correlation_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
gga_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
gga_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
gga_exchange_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
gga_exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
gga_exchange_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
gga_exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
gradient_density.f90 workin on restricted 2020-03-15 16:29:43 +01:00
hartree_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
hartree_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
hartree_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
hybrid_correlation_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
hybrid_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
hybrid_correlation_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
hybrid_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
hybrid_exchange_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
hybrid_exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
hybrid_exchange_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
hybrid_exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
lda_correlation_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
lda_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
lda_correlation_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
lda_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
lda_exchange_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
lda_exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
lda_exchange_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
lda_exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
LYP_gga_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
LYP_gga_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
mgga_correlation_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
mgga_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
mgga_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
mgga_exchange_derivative_discontinuity.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
mgga_exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
mgga_exchange_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
mgga_exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
one_electron_density.f90 xcDFT -> eDFT 2019-03-19 11:33:49 +01:00
PBE_gga_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
PBE_gga_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
PBE_gga_exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
PBE_gga_exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
print_individual_energy.f90 fix bugs in print in UKS 2022-01-08 13:59:45 +01:00
print_UKS.f90 fix bugs in print in UKS 2022-01-08 13:59:45 +01:00
PW92_lda_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
PW92_lda_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
read_grid.f90 debug numgrid 2020-03-25 12:56:28 +01:00
read_options_dft.f90 commit b4 indiv energy 2021-11-29 13:11:01 +01:00
S51_lda_exchange_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
S51_lda_exchange_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
S51_lda_exchange_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
select_rung.f90 working on structure eDFT code 2021-02-13 23:09:52 +01:00
VWN3_lda_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
VWN3_lda_correlation_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
VWN3_lda_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
VWN5_lda_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
VWN5_lda_correlation_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
VWN5_lda_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
W38_lda_correlation_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
W38_lda_correlation_individual_energy.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
W38_lda_correlation_potential.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
xc_potential_grid.f90 rename routines in eDFT 2022-01-07 09:13:38 +01:00
xc_potential.f90 Vxc in GW 2021-02-15 17:27:06 +01:00