6c73330855
Fixed MRCC
2018-06-27 15:25:12 +02:00
Anthony Scemama
b91c9ebad1
Merge Anouar ( #69 )
...
* Converter for Pyscf
* Scripts to read integrals and metadata and generates fake ezfio
* update README
* Trying to fix jbuilder bug in OCaml installation
* Do AO->MO transformation from pyscf in QP
* Optimization of reader due to format creux
* Optimization of reader due to format creux 2
2018-05-07 12:06:25 +02:00
02161df6d0
Fixes #223
2018-01-13 18:15:12 +01:00
d31cca38df
Fixes #223
2018-01-12 21:42:37 +01:00
12295ce7c0
Removed aligns
2017-11-27 10:58:32 +01:00
9e791e52d2
read_integrals
2017-09-26 14:54:18 +02:00
2f82cb4ad7
Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
2017-09-26 09:25:41 +02:00
fe56560a9c
Merge branch 'master' into feature/4idx
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Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
2017-09-25 19:12:41 +02:00
6b6ca9e7b6
print_integrals_ao
2017-09-25 18:14:11 +02:00
Anthony Scemama
fb66363edd
Merge branch 'master' into master
2017-06-16 18:43:17 +02:00
7ccd2c962c
Merge branch 'master' of github.com:scemama/quantum_package
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Conflicts:
plugins/read_integral/read_integrals_mo.irp.f
2017-06-08 22:16:42 +02:00
Anthony Scemama
6625918d1f
Merge ( #54 )
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* Fix #194
* Fix Read Integral (#197 )
* Fix read_integrals
* Fix mo_mono_ints
2017-06-08 21:31:43 +02:00
Thomas Applencourt
d533eb50c1
Fix Read Integral ( #197 )
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* Fix read_integrals
* Fix mo_mono_ints
2017-06-08 21:30:39 +02:00
9242ca4584
read_integrals works
2017-06-08 11:19:35 +02:00
TApplencourt
7a455d8fd6
Add plugings to read the Molecular integrals
2017-05-08 16:38:51 +00:00
