LCPQ/qp2
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Code Releases Activity
qp2/src/utils_complex
History
anbenali 671dd70ba8 Fixing converter for qmcpack and qp2 with pbc and excited states
2020-10-19 13:50:40 -05:00
..
create_ezfio_complex_3idx.py
fixed byte vs str handling in converter
2020-06-23 13:09:26 -05:00
create_ezfio_pyscf_mol.py
pyscf converter for molecules
2020-07-29 11:38:55 -05:00
debug_mo_map.irp.f
debugging
2020-04-08 11:12:27 -05:00
dump_2e_from_map.irp.f
rename
2020-02-11 18:24:13 -06:00
dump_ao_1e_cplx.irp.f
updated converter
2020-03-12 16:06:31 -05:00
dump_ao_2e_cplx.irp.f
Renaming complex -> cplx
2020-03-05 09:06:29 +01:00
dump_ao_2e_from_df_all.irp.f
fixed problem with iterating over unique 2-electron integrals
2020-02-18 14:11:22 -06:00
dump_ao_2e_from_df.irp.f
fixed problem with iterating over unique 2-electron integrals
2020-02-18 14:11:22 -06:00
dump_df_ao.irp.f
working on 3->4
2020-02-13 16:33:11 -06:00
dump_df_mo.irp.f
debug printing
2020-02-19 12:14:16 -06:00
dump_kcon.irp.f
testing
2020-03-12 18:21:50 -05:00
dump_mo_2e_cplx.irp.f
fixed kpts cipsi
2020-03-26 11:30:15 -05:00
dump_mo_coef.irp.f
debug printing
2020-02-19 12:14:16 -06:00
example_convert_pyscf_ezfio.sh
added example_convert_pyscf_ezfio.sh
2020-10-14 19:12:53 +02:00
export_integrals_ao_cplx.irp.f
int type
2020-06-02 18:16:36 -05:00
Gen_Ezfio_from_integral_complex_3idx.sh
updated converter
2020-03-12 16:06:31 -05:00
Gen_Ezfio_from_pyscf_mol.sh
pyscf converter for molecules
2020-07-29 11:38:55 -05:00
generate_pyscf_twists.py
twist units in nexus script
2020-05-08 16:49:04 -05:00
import_ao_2e_cplx.irp.f
Renaming complex -> cplx
2020-03-05 09:06:29 +01:00
import_integrals_ao_cplx.irp.f
Renaming complex -> cplx
2020-03-05 09:06:29 +01:00
import_kconserv.irp.f
updated converters and fixed ao df ints
2020-02-17 16:16:46 -06:00
import_mo_coef_cplx.irp.f
Renaming complex -> cplx
2020-03-05 09:06:29 +01:00
MolPyscfToQPkpts.py
Fixing converter for qmcpack and qp2 with pbc and excited states
2020-10-19 13:50:40 -05:00
NEED
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
qp2-pbc-diff.txt
fixed kpts cipsi
2020-03-26 11:30:15 -05:00
README.rst
rename
2020-02-11 18:24:13 -06:00

README.rst 

=====
dummy
=====

Module necessary to avoid the ``xxx  is a root module but does not contain a main file`` message.