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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 |
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ADC2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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antisymmetrize_ERI.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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AO_values.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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AOtoMO_integral_transform.f90
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CCSD under progress
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2019-03-15 23:18:41 +01:00 |
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AOtoMO_oooa.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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AOtoMO_oooo.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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AOtoMO_oooooo.f90
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new files
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2019-03-13 16:25:27 +01:00 |
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AOtoMO_oovv.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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AOtoMO_transform.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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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 |
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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 |
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CCD.f90
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UHF code
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2019-03-19 09:30:14 +01:00 |
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CCSD.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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CCSDT.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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chem_to_phys_ERI.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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CIS.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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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 |
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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 |
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dcgw.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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density_matrix.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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density.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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DIIS_extrapolation.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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drift.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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elements.f90
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new files
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2019-03-13 16:18:06 +01:00 |
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eNcusp.f90.x
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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evGW.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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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 |
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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 |
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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 |
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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 |
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excitation_density_SOSEX.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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excitation_density.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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form_abh.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_CABS.f90.x
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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form_delta_OOOVVV.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_delta_OOVV.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_delta_OV.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_g.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_h.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_r1.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_r2.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_T.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_tau.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_u.f90
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UHF code
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2019-03-19 09:30:14 +01:00 |
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form_ub.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_ubb.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_v.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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form_X.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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G0W0.f90
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G0W0+SOSEX (to be tested)
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2019-02-19 00:02:56 +01:00 |
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generate_shell.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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GF2_diag.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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GF2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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GF3_diag.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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Green_function.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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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 |
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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 |
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initialize_random_generator.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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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 |
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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 |
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linear_response.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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Makefile
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Fixing up MCQC
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2019-03-13 12:04:46 +01:00 |
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MCMP2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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MCMP2.f90.x
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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MinMCMP2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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MOM_overlap.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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MOM.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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MOtoAO_transform.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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MP2.f90
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CCSD under progress
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2019-03-15 21:47:34 +01:00 |
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MP2F12.f90
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MP3 is working
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2019-03-17 10:27:06 +01:00 |
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MP3.f90
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MP3 is working
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2019-03-17 10:27:06 +01:00 |
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natural_orbital.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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NDrift.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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Newton.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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norm_trial.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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NormCoeff.f90
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new files
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2019-03-13 16:18:06 +01:00 |
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optimize_timestep.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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orthogonalization_matrix.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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overlap.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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plot_GW.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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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 |
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print_excitation.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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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 |
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print_GF2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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print_GF3.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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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 |
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print_RHF.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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print_UHF.f90
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UHF code
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2019-03-19 09:30:14 +01:00 |
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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 |
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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 |
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qsGW_PT.f90
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Fixing IntPak
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2019-03-13 11:34:51 +01:00 |
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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 |
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read_basis.f90
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new files
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2019-03-13 16:18:06 +01:00 |
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read_F12_integrals.f90
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MCQC under serious work
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2019-03-13 16:15:53 +01:00 |
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read_geometry.f90
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CCD is working
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2019-03-16 14:09:42 +01:00 |
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read_integrals.f90
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CCD is working
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2019-03-16 14:09:42 +01:00 |
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read_methods.f90
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clean up
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2019-03-19 09:49:38 +01:00 |
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read_molecule.f90
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CCD is working
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2019-03-16 14:09:42 +01:00 |
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read_MOs.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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read_options.f90
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options for CC
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2019-03-16 22:40:54 +01:00 |
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renormalization_factor.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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RHF.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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RHF.f90.x
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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rij.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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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 |
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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 |
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self_energy_exchange.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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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 |
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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 |
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SP_linear_response.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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spatial_to_spin_ERI.f90
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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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 |
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SPHF.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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SPMP2.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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SPTDHF.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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TDHF.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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transition_probability.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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UHF.f90
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clean up
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2019-03-19 09:49:38 +01:00 |
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utils.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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wrap_lapack.f90
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
