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qp2
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qp2
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src
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tools
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Anthony Scemama
ce43b16fc0
Fixed bug in PT2 with fast stochastic convergence
2024-02-28 14:46:23 +01:00
..
attachement_orb.irp.f
added attachment orbitals
2023-10-03 20:04:34 +02:00
cas_complete.irp.f
Added generate_cas_space and cas_complete
2024-01-10 11:09:17 +01:00
diagonalize_h.irp.f
Fixed bug in PT2 with fast stochastic convergence
2024-02-28 14:46:23 +01:00
fcidump_pyscf.irp.f
added fcidump_pyscf.irp.f
2021-07-01 16:14:58 +02:00
fcidump.irp.f
Folder -> directory
2019-01-29 23:10:00 +01:00
four_idx_transform.irp.f
Enabled direct integrals in Cholesky
2023-07-06 17:51:59 +02:00
hcore_guess.irp.f
added hcore_guess in tools
2020-09-11 12:53:06 +02:00
huckel_guess.irp.f
added tools/huckel_guess.irp.f
2020-10-19 12:20:14 +02:00
molden.irp.f
Changed formats E to ES
2023-07-04 22:17:31 +02:00
NEED
Merged erf modules, and moved mu_erf into hamiltonian module
2023-10-16 16:18:58 +02:00
print_ci_vectors.irp.f
Changed formats E to ES
2023-07-04 22:17:31 +02:00
print_dipole.irp.f
output print dipole for n_states >= 1 + read_wf true
2022-03-16 11:42:26 +01:00
print_energy.irp.f
Fixed bug in PT2 with fast stochastic convergence
2024-02-28 14:46:23 +01:00
print_hamiltonian.irp.f
Removed dead code
2020-02-26 23:30:38 +01:00
print_sorted_wf_coef.irp.f
added jastrow mu(r) which seems to work
2023-10-25 15:11:34 +02:00
print_var_energy.irp.f
minor changes
2021-03-15 17:40:37 +01:00
print_wf.irp.f
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
README.rst
Initial commit
2019-01-25 11:39:31 +01:00
rotate_mos.irp.f
Updated documentation
2019-06-15 00:29:13 +02:00
save_natorb_no_ov_rot.irp.f
added no_ov_natorb
2021-07-22 23:29:13 +02:00
save_natorb_no_ref.irp.f
added src/tools/save_natorb_no_ref.irp.f
2021-11-30 15:35:19 +01:00
save_natorb.irp.f
Added qp_extract_cipsi_data.py
2023-03-21 17:31:53 +01:00
save_one_e_dm.irp.f
added the definition of the input density in the AO basis
2019-04-09 00:10:01 +02:00
save_ortho_mos.irp.f
Added restoration of symmetry
2020-11-11 01:12:52 +01:00
sort_by_fock_energies.irp.f
Updated documentation
2019-06-15 00:29:13 +02:00
sort_wf.irp.f
added thresh_cycle
2023-03-28 11:21:19 +02:00
swap_mos.irp.f
Updated documentation
2019-06-15 00:29:13 +02:00
truncate_wf.irp.f
Added truncate_wf
2021-12-05 22:45:50 +01:00
write_integrals_erf.irp.f
Warnings in documentation
2019-01-29 17:09:08 +01:00
README.rst
===== tools ===== Useful tools are grouped in this module.