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QuantumPackage/src/tools
History
Anthony Scemama e1523c4929 Removed irrelevent dependency on cholesky
2025-01-31 11:40:49 +01:00
..
attachement_orb.irp.f
added extra basis
2024-12-04 15:58:59 +01:00
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
Provide mo...in_map -> all_mo_integrals
2025-01-20 18:03:19 +01:00
fcidump.irp.f
Provide mo...in_map -> all_mo_integrals
2025-01-20 18:03:19 +01:00
four_idx_transform.irp.f
Provide mo...in_map -> all_mo_integrals
2025-01-20 18:03:19 +01:00
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_detweights.irp.f
saving olympe2 modif
2024-04-07 00:29:40 +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
Removed irrelevent dependency on cholesky
2025-01-31 11:40:49 +01:00
print_hamiltonian.irp.f
Removed dead code
2020-02-26 23:30:38 +01:00
print_sorted_wf_coef.irp.f
added extra basis
2024-12-04 15:58:59 +01:00
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 extra basis
2024-12-04 15:58:59 +01:00
save_natorb_no_ref.irp.f
added extra basis
2024-12-04 15:58:59 +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 transform basis
2024-12-13 17:35:24 +01:00
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
Less prints in truncate_wf
2024-09-27 16:25:10 +02:00
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.