| .. |
|
obj
|
Radovan fix numgrid
|
2020-03-22 15:33:49 +01:00 |
|
allocate_grid.f90
|
fix bug in RMFL20
|
2020-03-31 12:39:26 +02:00 |
|
AO_values_grid.f90
|
numgrid test
|
2020-03-23 17:26:12 +01:00 |
|
build_grid.f90
|
fix bug in RMFL20
|
2020-03-31 12:39:26 +02:00 |
|
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_UKS.f90
|
fix homo and lumo
|
2020-09-15 11:18:24 +02:00 |
|
eDFT.f90
|
fix homo and lumo
|
2020-09-15 11:18:24 +02:00 |
|
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 |
|
fock_exchange_energy.f90
|
revive eDFT code
|
2020-03-14 23:00:44 +01:00 |
|
generate_shell.f90
|
xcDFT -> eDFT
|
2019-03-19 11:33:49 +01:00 |
|
GOK_RKS.f90
|
occnum
|
2020-09-11 11:55:04 +02:00 |
|
GOK_UKS.f90
|
fixed the allocate problem for occnum
|
2020-08-04 12:30:52 +02:00 |
|
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 |
|
huckel_guess.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
lda_exchange_potential.f90
|
modifications for the parameters of the weight-dependent functionnals
|
2020-07-02 18:49:42 +02:00 |
|
LIM_RKS.f90
|
occnum
|
2020-09-11 11:55:04 +02:00 |
|
Makefile
|
GIC functional
|
2020-04-06 19:40:42 +02:00 |
|
mo_guess.f90
|
huckel guess in eDFT
|
2020-03-29 21:35:40 +02:00 |
|
MOM_RKS.f90
|
occnum
|
2020-09-11 11:55:04 +02:00 |
|
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
|
Three-state extension and MOM
|
2020-04-26 23:17:27 +02:00 |
|
print_RKS.f90
|
shuffle SCF
|
2020-03-30 17:50:07 +02:00 |
|
print_UKS.f90
|
fix homo and lumo
|
2020-09-15 11:18:24 +02:00 |
|
print_unrestricted_individual_energy.f90
|
correction of EA sign and added Fundamental Gap in the print
|
2020-07-09 10:44:19 +02:00 |
|
quadrature_grid.f90
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
|
RB88_gga_exchange_energy.f90
|
B88 for ensemble starting implementation
|
2020-04-06 22:27:13 +02:00 |
|
RB88_gga_exchange_individual_energy.f90
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
RB88_gga_exchange_potential.f90
|
B88 for ensemble starting implementation
|
2020-04-06 22:27:13 +02:00 |
|
RCC_lda_exchange_derivative_discontinuity.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
RCC_lda_exchange_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
RCC_lda_exchange_individual_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
RCC_lda_exchange_potential.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
read_grid.f90
|
debug numgrid
|
2020-03-25 12:56:28 +01:00 |
|
read_options.f90
|
occnum
|
2020-09-11 11:55:04 +02:00 |
|
restricted_auxiliary_energy.f90
|
occnum
|
2020-09-11 11:55:04 +02:00 |
|
restricted_correlation_derivative_discontinuity.f90
|
restricted formalism
|
2020-03-15 22:37:40 +01:00 |
|
restricted_correlation_energy.f90
|
individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
|
restricted_correlation_individual_energy.f90
|
individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
|
restricted_correlation_potential.f90
|
individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
|
restricted_density_matrix.f90
|
occnum
|
2020-09-11 11:55:04 +02:00 |
|
restricted_elda_correlation_energy.f90
|
fix bug in LDA shift
|
2020-03-31 22:15:45 +02:00 |
|
restricted_elda_correlation_individual_energy.f90
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
restricted_elda_correlation_potential.f90
|
fix bug in LDA shift
|
2020-03-31 22:15:45 +02:00 |
|
restricted_exchange_derivative_discontinuity.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
restricted_exchange_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
restricted_exchange_individual_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
restricted_exchange_potential.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
restricted_fock_exchange_energy.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
restricted_fock_exchange_individual_energy.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
restricted_fock_exchange_potential.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
restricted_gga_exchange_derivative_discontinuity.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
restricted_gga_exchange_energy.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
restricted_gga_exchange_individual_energy.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
restricted_gga_exchange_potential.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
restricted_individual_energy.f90
|
occnum
|
2020-09-11 11:55:04 +02:00 |
|
restricted_lda_correlation_derivative_discontinuity.f90
|
fix correlation keywords
|
2020-07-08 11:26:47 +02:00 |
|
restricted_lda_correlation_energy.f90
|
fix correlation keywords
|
2020-07-08 11:26:47 +02:00 |
|
restricted_lda_correlation_individual_energy.f90
|
fix correlation keywords
|
2020-07-08 11:26:47 +02:00 |
|
restricted_lda_correlation_potential.f90
|
fix correlation keywords
|
2020-07-08 11:26:47 +02:00 |
|
restricted_lda_exchange_derivative_discontinuity.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
restricted_lda_exchange_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
restricted_lda_exchange_individual_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
restricted_lda_exchange_potential.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
RMFL20_lda_correlation_derivative_discontinuity.f90
|
Three-state extension and MOM
|
2020-04-26 23:17:27 +02:00 |
|
RMFL20_lda_correlation_energy.f90
|
Three-state extension and MOM
|
2020-04-26 23:17:27 +02:00 |
|
RMFL20_lda_correlation_individual_energy.f90
|
Three-state extension and MOM
|
2020-04-26 23:17:27 +02:00 |
|
RMFL20_lda_correlation_potential.f90
|
Three-state extension and MOM
|
2020-04-26 23:17:27 +02:00 |
|
RMFL20_lda_exchange_derivative_discontinuity.f90
|
GIC functional
|
2020-04-06 19:40:42 +02:00 |
|
RMFL20_lda_exchange_energy.f90
|
GIC functional
|
2020-04-06 19:40:42 +02:00 |
|
RMFL20_lda_exchange_individual_energy.f90
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
RMFL20_lda_exchange_potential.f90
|
individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
|
RS51_lda_exchange_energy.f90
|
moved Cx in parameters
|
2020-03-18 16:06:29 +01:00 |
|
RS51_lda_exchange_individual_energy.f90
|
individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
|
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
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
RVWN5_lda_correlation_potential.f90
|
individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
|
select_rung.f90
|
restricted formalism
|
2020-03-15 22:37:40 +01:00 |
|
UB88_gga_exchange_energy.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
UB88_gga_exchange_potential.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
UC16_lda_correlation_energy.f90
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
|
UC16_lda_correlation_potential.f90
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
|
UCC_lda_exchange_derivative_discontinuity.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
UCC_lda_exchange_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
UCC_lda_exchange_individual_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
UCC_lda_exchange_potential.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
UG96_gga_exchange_energy.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
UG96_gga_exchange_potential.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
unrestricted_auxiliary_energy.f90
|
fix homo and lumo
|
2020-09-15 11:18:24 +02:00 |
|
unrestricted_correlation_derivative_discontinuity.f90
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
|
unrestricted_correlation_energy.f90
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
unrestricted_correlation_individual_energy.f90
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
|
unrestricted_correlation_potential.f90
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
|
unrestricted_density_matrix.f90
|
occnum
|
2020-09-11 11:55:04 +02:00 |
|
unrestricted_exchange_derivative_discontinuity.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
unrestricted_exchange_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
unrestricted_exchange_individual_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
unrestricted_exchange_potential.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
unrestricted_fock_exchange_energy.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
unrestricted_fock_exchange_individual_energy.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
unrestricted_fock_exchange_potential.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
unrestricted_gga_correlation_energy.f90
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
|
unrestricted_gga_correlation_potential.f90
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
|
unrestricted_gga_exchange_derivative_discontinuity.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
unrestricted_gga_exchange_energy.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
unrestricted_gga_exchange_individual_energy.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
unrestricted_gga_exchange_potential.f90
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
unrestricted_individual_energy.f90
|
fix homo and lumo
|
2020-09-15 11:18:24 +02:00 |
|
unrestricted_lda_correlation_derivative_discontinuity.f90
|
fix correlation keywords
|
2020-07-08 11:26:47 +02:00 |
|
unrestricted_lda_correlation_energy.f90
|
fix correlation keywords
|
2020-07-08 11:26:47 +02:00 |
|
unrestricted_lda_correlation_individual_energy.f90
|
fix correlation keywords
|
2020-07-08 11:26:47 +02:00 |
|
unrestricted_lda_correlation_potential.f90
|
fix correlation keywords
|
2020-07-08 11:26:47 +02:00 |
|
unrestricted_lda_exchange_derivative_discontinuity.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
unrestricted_lda_exchange_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
unrestricted_lda_exchange_individual_energy.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
unrestricted_lda_exchange_potential.f90
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
US51_lda_exchange_energy.f90
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
US51_lda_exchange_individual_energy.f90
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
US51_lda_exchange_potential.f90
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
|
UVWN5_lda_correlation_energy.f90
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
UVWN5_lda_correlation_individual_energy.f90
|
fix correlation individual energies
|
2020-07-08 11:57:04 +02:00 |
|
UVWN5_lda_correlation_potential.f90
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
|
UW38_lda_correlation_energy.f90
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
UW38_lda_correlation_individual_energy.f90
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
UW38_lda_correlation_potential.f90
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
