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QMCPACK (#210)

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* Removed qmcpack

* Solved bug for large calculations

* Fixed QMCPACK interface
This commit is contained in:
Anthony Scemama 2017-07-15 18:09:56 +02:00 committed by GitHub
parent a8edfa0490
commit cdd3d360c7
3 changed files with 6 additions and 17 deletions
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7
plugins/QMC/qp_convert_qmcpack_to_ezfio.py
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@ -350,7 +350,12 @@ psi_coef = psi_coef[state]
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):
print coef

1
plugins/qmcpack/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
AO_Basis Determinants Hartree_Fock

15
plugins/qmcpack/README.rst
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@ -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.