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qp2/src/tools
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Anthony Scemama c19f486670
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Added qp_extract_cipsi_data.py
2023-03-21 17:31:53 +01:00
..
diagonalize_h.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
fcidump.irp.f
Folder -> directory
2019-01-29 23:10:00 +01:00
four_idx_transform.irp.f
Folder -> directory
2019-01-29 23:10:00 +01:00
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
Bug in molden + bug in print
2022-01-04 12:53:34 +01:00
NEED
removed some stuffs to clean the CIPSI module
2021-10-18 08:56:25 +02:00
print_ci_vectors.irp.f
Add energy components
2019-06-17 09:39:05 +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_e_conv.irp.f
Initial commit
2019-01-25 11:39:31 +01:00
print_energy.irp.f
Improved print_energy
2021-03-31 01:47:38 +02:00
print_hamiltonian.irp.f
Removed dead code
2020-02-26 23:30:38 +01:00
print_sorted_wf_coef.irp.f
added script_fci_tc.sh
2023-03-17 11:26:51 +01:00
print_var_energy.irp.f
minor changes
2021-03-15 17:40:37 +01:00
print_wf.irp.f
minor modifs in print_wf.irp.f
2022-02-15 11:02:39 +01:00
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
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.