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ADC.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
ADC2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
antisymmetrize_ERI.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
AO_values.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
AOtoMO_integral_transform.f90
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CCSD under progress
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2019-03-15 23:18:41 +01:00 |
AOtoMO_oooa.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
AOtoMO_oooo.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
AOtoMO_oooooo.f90
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new files
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2019-03-13 16:25:27 +01:00 |
AOtoMO_oovv.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
AOtoMO_transform.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
Bethe_Salpeter_A_matrix.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
Bethe_Salpeter_B_matrix.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
CCD.f90
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UHF code
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2019-03-19 09:30:14 +01:00 |
CCSD.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
CCSDT.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
chem_to_phys_ERI.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
CIS.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
Coulomb_matrix_AO_basis.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
Coulomb_matrix_MO_basis.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
dcgw.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
density_matrix.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
density.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
DIIS_extrapolation.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
drift.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
elements.f90
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new files
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2019-03-13 16:18:06 +01:00 |
eNcusp.f90.x
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
evGW.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
exchange_matrix_AO_basis.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
exchange_matrix_MO_basis.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
excitation_density_from_MO.f90
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bug fix excitation_density_from_MO.f90
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2019-03-09 00:02:18 +01:00 |
excitation_density_SOSEX_from_MO.f90
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G0W0+SOSEX (to be tested)
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2019-02-19 00:02:56 +01:00 |
excitation_density_SOSEX.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
excitation_density.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
form_abh.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_CABS.f90.x
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
form_delta_OOOVVV.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_delta_OOVV.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_delta_OV.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_g.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_h.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_r1.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_r2.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_T.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_tau.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_u.f90
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UHF code
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2019-03-19 09:30:14 +01:00 |
form_ub.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_ubb.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_v.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
form_X.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
G0W0.f90
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G0W0+SOSEX (to be tested)
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2019-02-19 00:02:56 +01:00 |
generate_shell.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
GF2_diag.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
GF2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
GF3_diag.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
Green_function.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
Hartree_matrix_AO_basis.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
Hartree_matrix_MO_basis.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
initialize_random_generator.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
linear_response_A_matrix.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
linear_response_B_matrix.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
linear_response.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
Makefile
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Fixing up MCQC
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2019-03-13 12:04:46 +01:00 |
MCMP2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
MCMP2.f90.x
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
MCQC.f90
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GW fixed
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2019-03-17 12:33:09 +01:00 |
MinMCMP2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
MOM_overlap.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
MOM.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
MOtoAO_transform.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
MP2.f90
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CCSD under progress
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2019-03-15 21:47:34 +01:00 |
MP2F12.f90
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MP3 is working
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2019-03-17 10:27:06 +01:00 |
MP3.f90
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MP3 is working
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2019-03-17 10:27:06 +01:00 |
natural_orbital.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
NDrift.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
Newton.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
norm_trial.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
NormCoeff.f90
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new files
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2019-03-13 16:18:06 +01:00 |
optimize_timestep.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
orthogonalization_matrix.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
overlap.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
plot_GW.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
print_evGW.f90
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GM correlaction energy added and correction to COHSEX self-energy
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2019-02-14 22:42:07 +01:00 |
print_excitation.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
print_G0W0.f90
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GM correlaction energy added and correction to COHSEX self-energy
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2019-02-14 22:42:07 +01:00 |
print_GF2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
print_GF3.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
print_qsGW.f90
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GM correlaction energy added and correction to COHSEX self-energy
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2019-02-14 22:42:07 +01:00 |
print_RHF.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
print_UHF.f90
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UHF code
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2019-03-19 09:30:14 +01:00 |
qsGW_AO_basis.f90.x
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
qsGW_MO_basis.f90.x
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
qsGW_PT.f90
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Fixing IntPak
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2019-03-13 11:34:51 +01:00 |
qsGW.f90
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GM correlaction energy added and correction to COHSEX self-energy
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2019-02-14 22:42:07 +01:00 |
read_basis.f90
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new files
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2019-03-13 16:18:06 +01:00 |
read_F12_integrals.f90
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MCQC under serious work
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2019-03-13 16:15:53 +01:00 |
read_geometry.f90
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CCD is working
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2019-03-16 14:09:42 +01:00 |
read_integrals.f90
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CCD is working
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2019-03-16 14:09:42 +01:00 |
read_methods.f90
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CCSD under progress
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2019-03-15 21:47:34 +01:00 |
read_molecule.f90
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CCD is working
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2019-03-16 14:09:42 +01:00 |
read_MOs.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
read_options.f90
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options for CC
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2019-03-16 22:40:54 +01:00 |
renormalization_factor.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
RHF.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
RHF.f90.x
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
rij.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
self_energy_correlation_diag.f90
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G0W0+SOSEX (to be tested)
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2019-02-19 00:02:56 +01:00 |
self_energy_correlation.f90
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GM correlaction energy added and correction to COHSEX self-energy
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2019-02-14 22:42:07 +01:00 |
self_energy_exchange.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
SP_linear_response_A_matrix.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
SP_linear_response_B_matrix.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
SP_linear_response.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
spatial_to_spin_ERI.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
spatial_to_spin_MO_energy.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
SPHF.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
SPMP2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
SPTDHF.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
TDHF.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
transition_probability.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
UHF.f90
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UHF code
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2019-03-19 09:30:14 +01:00 |
utils.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
wrap_lapack.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |