LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Fixed QMCPACK interface

Browse Source
This commit is contained in:
Anthony Scemama 2017-07-15 18:06:20 +02:00
parent a8edfa0490
commit 23ab125883
3 changed files with 6 additions and 17 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
plugins/QMC/qp_convert_qmcpack_to_ezfio.py
View File

@ -350,7 +350,12 @@ psi_coef = psi_coef[state]
encode = 8*bit_kind encode = 8*bit_kind
decode = lambda det: ''.join("{0:b}".format(i)[::-1].ljust(encode,'0') for i in det)[:mo_num] def bindigits(n, bits):
s = bin(n & int("1"*bits, 2))[2:]
return ("{0:0>%s}" % (bits)).format(s)
decode = lambda det: ''.join(bindigits(i,encode)[::-1] for i in det)[:mo_num]
for coef, (det_a, det_b) in zip(psi_coef, psi_det): for coef, (det_a, det_b) in zip(psi_coef, psi_det):
print coef print coef

1
plugins/qmcpack/NEEDED_CHILDREN_MODULES
View File

@ -1 +0,0 @@
AO_Basis Determinants Hartree_Fock

15
plugins/qmcpack/README.rst
View File

@ -1,15 +0,0 @@
=======
qmcpack
=======
Normalize the AO basis using GAMESS convention and save it inside the EZFIO.
Then the python script is called.
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.