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qp2/src/tools
History
Kevin Gasperich 4842d55a63 fixed 1rdm in AO basis to be state-specific instead of average
2021-05-14 10:48:02 -05:00
..
diagonalize_h.irp.f
complex diagonalize_h
2020-07-10 14:07:30 -05:00
fcidump.irp.f
fixed integral transformation; added complex fcidump; fixed kpts bitmasks
2020-06-11 13:32:24 -05:00
four_idx_transform.irp.f
Folder -> directory
2019-01-29 23:10:00 +01:00
molden.irp.f
Stupid typo
2020-09-03 09:27:24 +02:00
NEED
added sort_by_fock_energies.irp.f
2019-03-08 18:12:15 +01:00
print_ci_vectors.irp.f
Add energy components
2019-06-17 09:39:05 +02:00
print_e_conv.irp.f
Initial commit
2019-01-25 11:39:31 +01:00
print_energy.irp.f
missing type
2020-08-07 19:18:33 -05:00
print_hamiltonian.irp.f
complex print_hamiltonian
2020-07-10 14:07:53 -05:00
print_wf.irp.f
cleaned some dirty non ascii character
2020-03-31 18:40:20 +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.irp.f
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
save_one_e_dm_cplx.irp.f
fixed 1rdm in AO basis to be state-specific instead of average
2021-05-14 10:48:02 -05:00
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
Initial commit
2019-01-25 11:39:31 +01:00
sort_by_fock_energies.irp.f
Updated documentation
2019-06-15 00:29:13 +02:00
swap_mos.irp.f
complex mo swap
2020-03-12 18:02:18 -05:00
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.