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qp2
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qp2/src/tools
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Anthony Scemama ce43b16fc0 Fixed bug in PT2 with fast stochastic convergence 2024-02-28 14:46:23 +01:00
..
NEED Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
README.rst Initial commit 2019-01-25 11:39:31 +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.irp.f Folder -> directory 2019-01-29 23:10:00 +01:00
fcidump_pyscf.irp.f added fcidump_pyscf.irp.f 2021-07-01 16:14:58 +02:00
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
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
rotate_mos.irp.f Updated documentation 2019-06-15 00:29:13 +02:00
save_natorb.irp.f Added qp_extract_cipsi_data.py 2023-03-21 17:31:53 +01:00
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_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.