1358 lines
36 KiB
Python
Executable File
1358 lines
36 KiB
Python
Executable File
#!/usr/bin/python
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU General Public License as published by
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# the Free Software Foundation; either version 2 of the License, or
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# (at your option) any later version.
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#
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# This program is distributed in the hope that it will be useful,
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# but WITHOUT ANY WARRANTY; without even the implied warranty of
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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# GNU General Public License for more details.
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#
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# You should have received a copy of the GNU General Public License along
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# with this program; if not, write to the Free Software Foundation, Inc.,
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# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
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#
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# Anthony Scemama
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# LCPQ - IRSAMC
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# Universite Paul Sabatier
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# 118, route de Narbonne
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# 31062 Toulouse Cedex 4
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# scemama@irsamc.ups-tlse.fr
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import include
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eval(include.code)
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import sys
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qmcchemFile_defined_vars = []
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class qmcchemFile(resultsFile):
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""" Class defining the QMC=Chem file.
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"""
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local_vars = list(local_vars)
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defined_vars = list(qmcchemFile_defined_vars)
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to_remove = []
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for i, j in local_vars:
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if i in resultsFile_defined_vars:
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to_remove.append( (i,j) )
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for i in to_remove:
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local_vars.remove(i)
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for i, j in local_vars:
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if i not in defined_vars:
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exec build_get_funcs(i) in locals()
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exec build_property(i,j) in locals()
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del to_remove, i, j
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JastLink='Dets'
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def qmcchem_write_qmcin(resultsFile,method='VMC',irestart=0,version=2007.1,\
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JastType='None',NumWalkers=100,NumSteps=100,NumCalcs=50,\
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TimeStep=0.001,PointsRead=False,PointsWrite=True,DriftInitMax=0.,\
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NumIter=1000, Minimize='Variance', EtaMin=0.9,\
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Theta=0, NumBlocks=100, LenBlocks=100, srmcAlgo='Sorella',\
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NumProj=100,NumStepCorr=2,Jump=1,NumTime=10,state=0,\
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Schema='Langevin',JastLink=JastLink,Adiag=0.001):
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try:
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EnerRef = resultsFile.energies[-1]
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except TypeError:
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EnerRef = 0.
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if DriftInitMax == 0.:
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DriftInitMax = max(10.,abs(EnerRef)/4.)
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file = open("qmcin","w")
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print >>file, "&general"
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print >>file, " Irestart=",irestart
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print >>file, " Version =%5.1f"%(version)
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print >>file, " Method ='"+method+"'"
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print >>file, "/\n"
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print >>file, "=geometry_data="
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geometry = resultsFile.geometry
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for at in geometry:
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if resultsFile.units == 'BOHR':
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print >>file, "0 %5d %16f %16f %16f 0 4"%tuple([int(at.charge)]+list(at.coord))
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else:
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print >>file, "0 %5d %16f %16f %16f 0 4"%tuple([int(at.charge)]+ \
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[i/a0 for i in at.coord])
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print >>file, "=end=\n"
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print >>file, "&wfunction"
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print >>file, " NumAlpha =", resultsFile.num_alpha
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print >>file, " NumBeta =", resultsFile.num_beta
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print >>file, " JastType ='"+JastType+"'"
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# print >>file, " JastLink ='"+JastLink+"'"
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# print >>file, " NormMOs =", 0
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print >>file, "/\n"
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print >>file, "&vmc"
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print >>file, " Schema = '"+Schema+"'"
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print >>file, " NumWalkers =", NumWalkers
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print >>file, " LenBlocks =", NumSteps
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print >>file, " NumCalcs =", NumCalcs
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if Schema == 'Langevin':
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TimeStep2 = 0.2
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else:
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TimeStep2 = TimeStep
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print >>file, " TimeStep =", TimeStep2
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print >>file, " PointsRead = ."+str(PointsRead)+"."
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print >>file, " PointsWrite = ."+str(PointsWrite)+"."
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print >>file, " EnerRef =", EnerRef
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print >>file, " EPLF = .False."
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print >>file, " DriftInitMax =", DriftInitMax
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print >>file, "/\n"
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print >>file, "&optimlinear"
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print >>file, " Schema = '"+Schema+"'"
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print >>file, " NumWalkers =", NumWalkers
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print >>file, " LenBlocks =", LenBlocks
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print >>file, " NumCalcs =", NumCalcs
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print >>file, " TimeStep =", TimeStep2
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print >>file, " Adiag =", Adiag
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print >>file, "/\n"
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print >>file, "&dmc"
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print >>file, " NumWalkers =", NumWalkers
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print >>file, " LenBlocks =", LenBlocks
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print >>file, " NumCalcs =", NumCalcs
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print >>file, " TimeStep =", TimeStep
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print >>file, " PointsRead = ."+str(PointsRead)+"."
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print >>file, " PointsWrite = ."+str(PointsWrite)+"."
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print >>file, " TimeStep =", TimeStep
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print >>file, " EnerRef =", EnerRef
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print >>file, " EPLF = .False."
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print >>file, "/\n"
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# print >>file, "&srmc"
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# print >>file, " Algorithm ='"+srmcAlgo+"'"
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# print >>file, " NumBlocks =", NumBlocks
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# print >>file, " NumWalkers =", NumWalkers
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# print >>file, " LenBlocks =", LenBlocks
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# print >>file, " NumProj =", NumProj
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# print >>file, " TimeStep =", TimeStep
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# print >>file, " PointsRead = ."+str(PointsRead)+"."
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# print >>file, " PointsWrite = ."+str(PointsWrite)+"."
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# print >>file, " EnerRef =", resultsFile.energies[-1]
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# print >>file, " DriftInitMax =", DriftInitMax
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# print >>file, "/\n"
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# print >>file, "&pdmc"
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# print >>file, " NumWalkers =", NumWalkers
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# print >>file, " LenBlocks =", NumSteps
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# print >>file, " TimeStep =", TimeStep
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# print >>file, " PointsRead = ."+str(PointsRead)+"."
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# print >>file, " PointsWrite = ."+str(PointsWrite)+"."
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# print >>file, " EnerRef =", resultsFile.energies[-1]
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# print >>file, " DriftInitMax =", DriftInitMax
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# print >>file, " NumStepCorr =", NumStepCorr
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# print >>file, " Jump =", Jump
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# print >>file, "/\n"
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# print >>file, "&gfmc"
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# print >>file, " NumBlocks =", NumBlocks
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# print >>file, " NumWalkers =", NumWalkers
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# print >>file, " LenBlocks =", LenBlocks
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# print >>file, " NumCalcs =", NumCalcs
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# print >>file, " TimeStep =", TimeStep
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# print >>file, " PointsRead = ."+str(PointsRead)+"."
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# print >>file, " PointsWrite = ."+str(PointsWrite)+"."
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# print >>file, " EnerRef =", resultsFile.energies[-1]
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# print >>file, " DriftInitMax =", DriftInitMax
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# print >>file, " Theta =", Theta
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# print >>file, " NumTime =", NumTime
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# print >>file, "/\n"
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# print >>file, "&plotorb"
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# print >>file, " Idim = 1"
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# print >>file, " Norb = 1"
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# print >>file, " MO =", resultsFile.num_elec/2
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# print >>file, " Npoints = 20"
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# print >>file, " x0=0., y0=0., z0=-5."
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# print >>file, " x1=0., y1=0., z1= 5."
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# print >>file, "/\n"
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# print >>file, "&test"
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# print >>file, " NumWalkers =", NumWalkers
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# print >>file, " TimeStep =", TimeStep
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# print >>file, " PointsRead = ."+str(PointsRead)+"."
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# print >>file, " PointsWrite = ."+str(PointsWrite)+"."
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# print >>file, " Theta =", Theta
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# print >>file, "/\n"
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def qmcchem_write_qmc_det(resultsFile,MO_type=None,state=0,det_thr=0., \
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Slater=False,FitCusp=True):
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if MO_type is None:
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MO_type = resultsFile.determinants_mo_type
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try:
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MO_set = resultsFile.mo_sets[MO_type]
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except KeyError:
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print "MO type "+MO_type+" not present in "+resultsFile.filename
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return
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file = open('qmc.det','w')
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print >>file, "=jastrow_per_determinant="
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print >>file, " (ALL,1)"
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print >>file, "=end=\n"
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print >>file, "=mos_det_data="
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MOindices = resultsFile.closed_mos + resultsFile.active_mos
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NumMOs = len(MOindices)
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MOs = []
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for i in MOindices:
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MOs.append(MO_set[i])
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if Slater:
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nslater = 0
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eigthr = [ MOs[i].eigenvalue for i in range(NumMOs) ]
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eigthr.sort()
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eigthr = eigthr[len(resultsFile.geometry)-1]
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for i in range(NumMOs):
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if Slater and MOs[i].eigenvalue <= eigthr:
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print >>file, i+1, 'Slater '+str(nslater+1)+' '+ \
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resultsFile.geometry[nslater].name[0]+'1s'
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nslater += 1
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else:
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if FitCusp:
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print >>file, i+1, 'FitCusp 0.2'
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else:
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print >>file, i+1, 'Gaussian'
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print >>file, "=end=\n"
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print >>file, "=psi_data="
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NumAlpha = resultsFile.num_alpha
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NumBeta = resultsFile.num_beta
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for orb0 in resultsFile.closed_mos:
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# print >>file, '('+str(MOindices.index(orb0)+1)+',0) ',
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print >>file, str(MOindices.index(orb0)+1)+' ',
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print >>file, '\n',
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MyList = []
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for i,j in zip(resultsFile.det_coefficients[state],\
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resultsFile.determinants):
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MyList.append((-abs(i),i,j))
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MyList.sort()
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if det_thr >= 1.:
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det_thr = MyList[0][1]
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# if det_thr > abs(MyList[0][1]):
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# det_thr = abs(MyList[0][1])
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for bid, detcoef, det in MyList:
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if abs(detcoef) >= det_thr:
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print >>file, "0", detcoef
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for orb0 in det['alpha']:
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if orb0 in resultsFile.active_mos:
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# print >>file, '('+str(MOindices.index(orb0)+1)+',0) ',
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print >>file, str(MOindices.index(orb0)+1)+' ',
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print >>file, '\n',
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for orb0 in det['beta']:
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if orb0 in resultsFile.active_mos:
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# print >>file, '('+str(MOindices.index(orb0)+1)+',0) ',
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print >>file, str(MOindices.index(orb0)+1)+' ',
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print >>file, '\n',
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print >>file, "=end=\n"
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file.close()
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def qmcchem_write_qmc_mos(resultsFile,MO_type=None,thresh=0.):
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if MO_type is None:
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MO_type = resultsFile.determinants_mo_type
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try:
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allMOs = resultsFile.uncontracted_mo_sets[MO_type]
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except KeyError:
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print "MO type not present in "+resultsFile.filename
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return
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file = open('qmc.mos', 'w')
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print >>file, "=mos_data="
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MOindices = resultsFile.closed_mos + resultsFile.active_mos+ resultsFile.virtual_mos
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NumMOs = len(MOindices)
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MOs = []
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for i in MOindices:
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MOs.append(allMOs[i])
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for i in range(NumMOs):
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to_print = []
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for idx,j in enumerate(MOs[i].vector):
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if abs(j) > thresh:
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buffer = "0 %d %20.10f\n"%(idx+1,j)
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to_print.append(buffer)
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buffer = " %d %d ! %f\n"%(i+1,len(to_print),MOs[i].eigenvalue)
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to_print.insert(0,buffer)
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file.writelines(to_print)
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print >>file, "=end="
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file.close()
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def sort_xyz(s):
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l = list(s)
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l.sort()
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result = ""
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for i in l:
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result += i
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return result
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def qmcchem_write_qmc_basis(resultsFile):
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basis = resultsFile.uncontracted_basis
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geom = resultsFile.geometry
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file = open('qmc.basis', 'w')
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print >>file, "=ao_basis="
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for prim in basis:
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c = prim.center
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for i,atom in enumerate(geom):
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atom_c = atom.coord
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if atom_c == c:
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atom_id = i+1
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sym = prim.sym
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print >>file, "%3d %s %f"%(atom_id, sym, prim.expo)
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print >>file, "=end="
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file.close()
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def qmcchem_write_qmc_aos():
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file = open('qmc.aos', 'w')
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print >>file, "=ao_slater="
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print >>file, "=end="
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file.close()
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def qmcchem_write_qmc_jast_det(resultsFile):
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file = open('qmc.jast_det','w')
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print >>file, "=jast_det_data="
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print >>file, 1
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nparm = (4+len(resultsFile.geometry))
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for i in xrange (nparm):
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print >>file, 0, 0.
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print >>file, "=end="
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file.close()
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file = open('qmc.jast_det.general','w')
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print >>file, "=jast_det_data="
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print >>file, 1
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nparm = (19+9*len(resultsFile.geometry))
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for i in xrange (nparm):
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print >>file, 0, 0.
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print >>file, "=end="
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file.close()
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def qmcchem_write_qmc_seed():
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file = open("qmc.seed","w")
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print >>file, """=random_seed=
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1
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1 123456789 123223945
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2 744725 23082440
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3 96136469 236392769
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4 141196565 165692149
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5 135925013 158284772
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6 80321813 164064526
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7 242822421 3950450
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8 86555925 175193106
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9 148393237 240761836
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10 159898901 171522049
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11 121072917 77799761
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12 31915285 209381596
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13 160861461 150208417
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14 239475989 160552609
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15 267758869 103276252
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16 245710101 249137490
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17 173329685 203048707
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18 50617621 246253807
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19 146009365 262586389
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20 191069461 6905206
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21 185797909 178835986
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22 130194709 6852329
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23 24259861 201065723
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24 136428821 435527
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25 198266133 125558990
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26 209771797 94316688
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27 170945813 100920717
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28 81788181 210608325
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29 210734357 91206455
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30 20913429 86873573
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31 49196309 144357837
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32 27147541 81432560
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33 223202581 123767117
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34 100490517 99620582
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35 195882261 245148089
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36 240942357 130659015
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37 235670805 2794256
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38 180067605 247655316
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39 74132757 48627027
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40 186301717 70732108
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41 248139029 44712064
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42 259644693 109204463
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43 220818709 5436569
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44 131661077 150967166
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45 260607253 29073821
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46 70786325 67801080
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47 99069205 29347725
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48 77020437 83808605
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49 4640021 3868264
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50 150363413 238542765
|
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51 245755157 34131501
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52 22379797 118571753
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53 17108245 17084127
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54 229940501 199656207
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55 124005653 201994363
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56 236174613 236136481
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57 29576469 116710147
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58 41082133 66239007
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59 2256149 178271862
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60 181533973 148947207
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61 42044693 82299604
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62 120659221 221824219
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63 148942101 145170461
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64 126893333 106319258
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65 54512917 230276690
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66 200236309 244638532
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67 27192597 16461170
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68 72252693 89132506
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69 66981141 71759229
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70 11377941 249779547
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71 173878549 242785907
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72 17612053 78266823
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73 79449365 191606869
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74 90955029 83909406
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75 52129045 201044770
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76 231406869 54602080
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77 91917589 100937434
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78 170532117 130561166
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79 198814997 73444221
|
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80 176766229 267453607
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81 104385813 116175116
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82 250109205 236396971
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83 77065493 42190726
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84 122125589 160830363
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85 116854037 16873195
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86 61250837 248078966
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87 223751445 21055291
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88 67484949 252483132
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89 129322261 119455863
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90 140827925 12269293
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91 102001941 192244382
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92 12844309 254856330
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93 141790485 203476400
|
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94 220405013 180936465
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95 248687893 201093549
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96 226639125 148829828
|
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97 154258709 48488086
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98 31546645 63871715
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99 126938389 229809258
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100 171998485 183718956
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101 166726933 239350569
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102 111123733 44608097
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103 5188885 192162516
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104 117357845 71968129
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105 179195157 18746217
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106 190700821 238243212
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107 151874837 1924330
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108 62717205 62892675
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109 191663381 239970134
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110 1842453 223003749
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111 30125333 109736622
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112 8076565 137372466
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113 204131605 145704688
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114 81419541 113987306
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115 176811285 160934942
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116 221871381 7851917
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117 216599829 52374071
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118 160996629 26291484
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119 55061781 69290300
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120 167230741 192081814
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121 229068053 7967019
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122 240573717 75013883
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123 201747733 17009158
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124 112590101 134071116
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125 241536277 60472268
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126 51715349 106816648
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627 162131221 68349860
|
|
628 207191317 133204147
|
|
629 201919765 242702589
|
|
630 146316565 128635266
|
|
631 40381717 199123778
|
|
632 152550677 196443964
|
|
633 214387989 2332273
|
|
634 225893653 174856673
|
|
635 187067669 69368460
|
|
636 97910037 254421362
|
|
637 226856213 95852434
|
|
638 37035285 172701166
|
|
639 65318165 129725828
|
|
640 43269397 19580757
|
|
641 239324437 34380896
|
|
642 116612373 237266343
|
|
643 212004117 25531432
|
|
644 257064213 9672932
|
|
645 251792661 134341851
|
|
646 196189461 215214349
|
|
647 90254613 207427194
|
|
648 202423573 205577761
|
|
649 264260885 175288579
|
|
650 7331093 221642785
|
|
651 236940565 52313208
|
|
652 147782933 51304203
|
|
653 8293653 205209817
|
|
654 86908181 103213793
|
|
655 115191061 10831396
|
|
656 93142293 64603042
|
|
657 20761877 3658843
|
|
658 166485269 243460430
|
|
659 261877013 265188220
|
|
660 38501653 226354150
|
|
661 33230101 155495306
|
|
662 246062357 220609384
|
|
663 140127509 192283778
|
|
664 252296469 249001942
|
|
665 45698325 171837030
|
|
666 57203989 149758256
|
|
667 18378005 242759989
|
|
668 197655829 113426292
|
|
669 58166549 100672751
|
|
670 136781077 146004644
|
|
671 165063957 61952404
|
|
672 143015189 68942527
|
|
673 70634773 258426661
|
|
674 216358165 56010693
|
|
675 43314453 100502945
|
|
676 88374549 96430519
|
|
677 83102997 156216584
|
|
678 27499797 263309460
|
|
679 190000405 3747162
|
|
680 33733909 176770140
|
|
681 95571221 110466712
|
|
682 107076885 77692175
|
|
683 68250901 222326977
|
|
684 247528725 22405805
|
|
685 108039445 169165781
|
|
686 186653973 151127351
|
|
687 214936853 133142484
|
|
688 192888085 151088300
|
|
689 120507669 111867071
|
|
690 266231061 61841676
|
|
691 93187349 186835605
|
|
692 138247445 6826584
|
|
693 132975893 254994774
|
|
694 77372693 193368207
|
|
695 239873301 28741890
|
|
696 83606805 107371441
|
|
697 145444117 109666714
|
|
698 156949781 123933630
|
|
699 118123797 109503261
|
|
700 28966165 165167287
|
|
701 157912341 260742539
|
|
702 236526869 237071002
|
|
703 264809749 74455268
|
|
704 242760981 161093993
|
|
705 170380565 219340073
|
|
706 47668501 111007012
|
|
707 143060245 105804377
|
|
708 188120341 76031433
|
|
709 182848789 33448052
|
|
710 127245589 129274714
|
|
711 21310741 117321595
|
|
712 133479701 159294934
|
|
713 195317013 19490668
|
|
714 206822677 138536253
|
|
715 167996693 22777929
|
|
716 78839061 123328912
|
|
717 207785237 225456657
|
|
718 17964309 253889230
|
|
719 46247189 4379845
|
|
720 24198421 217448695
|
|
721 220253461 162463843
|
|
722 97541397 53560331
|
|
723 192933141 244333805
|
|
724 237993237 154098698
|
|
725 232721685 146936418
|
|
726 177118485 189518069
|
|
727 71183637 119539907
|
|
728 183352597 182594251
|
|
729 245189909 226863118
|
|
730 256695573 239989132
|
|
731 217869589 80640069
|
|
732 128711957 15379769
|
|
733 257658133 181797223
|
|
734 67837205 51635665
|
|
735 96120085 41405301
|
|
736 74071317 170206036
|
|
737 1690901 59727470
|
|
738 147414293 7990722
|
|
739 242806037 184042065
|
|
740 19430677 91082012
|
|
741 14159125 177078049
|
|
742 226991381 224151904
|
|
743 121056533 153885915
|
|
744 233225493 27323024
|
|
745 26627349 44966785
|
|
746 38133013 9910444
|
|
747 267742485 133143313
|
|
748 178584853 228244402
|
|
749 39095573 248253326
|
|
750 117710101 17234852
|
|
751 145992981 35585269
|
|
752 123944213 137855105
|
|
753 51563797 29620040
|
|
754 197287189 92787273
|
|
755 24243477 43418246
|
|
756 69303573 5470461
|
|
757 64032021 242362031
|
|
758 8428821 83229852
|
|
759 170929429 70413251
|
|
760 14662933 80405798
|
|
761 76500245 129161667
|
|
762 88005909 103660187
|
|
763 49179925 30341294
|
|
764 228457749 75105531
|
|
765 88968469 6443140
|
|
766 167582997 740423
|
|
767 195865877 105408837
|
|
768 173817109 238884990
|
|
769 101436693 190630642
|
|
770 247160085 158003616
|
|
771 74116373 209386890
|
|
772 119176469 15753134
|
|
773 113904917 192841997
|
|
774 58301717 153676455
|
|
775 220802325 256046459
|
|
776 64535829 191896203
|
|
777 126373141 61065941
|
|
778 137878805 102856538
|
|
779 99052821 159158554
|
|
780 9895189 211323157
|
|
781 138841365 111726666
|
|
782 217455893 120641466
|
|
783 245738773 100929637
|
|
784 223690005 54913867
|
|
785 151309589 124377452
|
|
786 28597525 53693384
|
|
787 123989269 263566174
|
|
788 169049365 240419119
|
|
789 163777813 147007035
|
|
790 108174613 17109890
|
|
791 2239765 23968260
|
|
792 114408725 211847872
|
|
793 176246037 227604151
|
|
794 187751701 125988585
|
|
795 148925717 101213270
|
|
796 59768085 218515454
|
|
797 188714261 145722080
|
|
798 267328789 226991613
|
|
799 27176213 140636758
|
|
800 5127445 241301737
|
|
801 201182485 217785014
|
|
802 78470421 166781119
|
|
803 173862165 56009730
|
|
804 218922261 261086592
|
|
805 213650709 223346233
|
|
806 158047509 60454701
|
|
807 52112661 29538652
|
|
808 164281621 258749893
|
|
809 226118933 210394473
|
|
810 237624597 23109960
|
|
811 198798613 243429986
|
|
812 109640981 215171511
|
|
813 238587157 226918470
|
|
814 48766229 169844497
|
|
815 77049109 74583830
|
|
816 55000341 111231318
|
|
817 251055381 52471504
|
|
818 128343317 78884998
|
|
819 223735061 242077558
|
|
820 359701 196244642
|
|
821 263523605 3477767
|
|
822 207920405 133764520
|
|
823 101985557 122811268
|
|
824 214154517 182655898
|
|
825 7556373 127925996
|
|
826 19062037 181145208
|
|
827 248671509 167426878
|
|
828 159513877 51344960
|
|
829 20024597 205369469
|
|
830 98639125 67689204
|
|
831 126922005 21259942
|
|
832 104873237 51627155
|
|
833 32492821 15361467
|
|
834 178216213 176929565
|
|
835 5172501 134952379
|
|
836 50232597 164382355
|
|
837 44961045 142761638
|
|
838 257793301 87092979
|
|
839 151858453 153839740
|
|
840 264027413 102054975
|
|
841 57429269 98687806
|
|
842 68934933 181712503
|
|
843 30108949 260128491
|
|
844 209386773 113960345
|
|
845 69897493 199564163
|
|
846 148512021 39014823
|
|
847 176794901 99154182
|
|
848 154746133 180978336
|
|
849 82365717 224943989
|
|
850 228089109 42532996
|
|
851 55045397 121558735
|
|
852 100105493 15553364
|
|
853 94833941 222816020
|
|
854 39230741 38929167
|
|
855 201731349 241113156
|
|
856 45464853 135436213
|
|
857 107302165 241168992
|
|
858 118807829 143300934
|
|
859 79981845 103152999
|
|
860 259259669 253071298
|
|
861 119770389 59556185
|
|
862 198384917 202310442
|
|
863 226667797 158320182
|
|
864 204619029 80903037
|
|
865 132238613 262837247
|
|
866 9526549 62619836
|
|
867 104918293 51950259
|
|
868 149978389 136682213
|
|
869 144706837 93694546
|
|
870 89103637 107762170
|
|
871 251604245 234685148
|
|
872 95337749 132853242
|
|
873 157175061 136987730
|
|
874 168680725 184399589
|
|
875 129854741 83424947
|
|
876 40697109 50295996
|
|
877 169643285 172270079
|
|
878 248257813 139194237
|
|
879 8105237 48811575
|
|
880 254491925 138325802
|
|
881 182111509 247530329
|
|
882 59399445 87243715
|
|
883 154791189 44616039
|
|
884 199851285 109387078
|
|
885 194579733 142321760
|
|
886 138976533 143645621
|
|
887 33041685 253044805
|
|
888 145210645 212795151
|
|
889 207047957 173068564
|
|
890 218553621 155062100
|
|
891 179727637 50997967
|
|
892 90570005 160994437
|
|
893 219516181 119324021
|
|
894 29695253 236590753
|
|
895 57978133 157552903
|
|
896 35929365 203300264
|
|
897 231984405 29076867
|
|
898 109272341 234893722
|
|
899 204664085 218045163
|
|
900 249724181 52157047
|
|
901 244452629 218751294
|
|
902 188849429 265068608
|
|
903 82914581 146245757
|
|
904 195083541 225315572
|
|
905 256920853 199465126
|
|
906 268426517 173777555
|
|
907 229600533 124361147
|
|
908 140442901 166784798
|
|
909 953621 19207100
|
|
910 79568149 76118164
|
|
911 107851029 66162343
|
|
912 85802261 125880053
|
|
913 13421845 262836862
|
|
914 159145237 87188033
|
|
915 254536981 153855807
|
|
916 31161621 83481209
|
|
917 25890069 173036781
|
|
918 238722325 53649307
|
|
919 132787477 32777093
|
|
920 244956437 20468137
|
|
921 38358293 66231049
|
|
922 49863957 90599587
|
|
923 11037973 153568120
|
|
924 190315797 186156167
|
|
925 50826517 258843858
|
|
926 129441045 44701015
|
|
927 157723925 161564439
|
|
928 135675157 24554258
|
|
929 63294741 261993032
|
|
930 209018133 31051192
|
|
931 35974421 238972516
|
|
932 81034517 53413194
|
|
933 75762965 123667307
|
|
934 20159765 164747719
|
|
935 182660373 31127901
|
|
936 26393877 253612847
|
|
937 88231189 160290875
|
|
938 99736853 24017282
|
|
939 60910869 257107972
|
|
940 240188693 69162176
|
|
941 100699413 151417016
|
|
942 179313941 260828394
|
|
943 207596821 25377367
|
|
944 185548053 17811967
|
|
945 113167637 145034466
|
|
946 258891029 184972287
|
|
947 85847317 55013464
|
|
948 130907413 80442091
|
|
949 125635861 189131961
|
|
950 70032661 179982018
|
|
951 232533269 259787269
|
|
952 76266773 237932420
|
|
953 138104085 63262781
|
|
954 149609749 92519729
|
|
955 110783765 16598880
|
|
956 21626133 202727370
|
|
957 150572309 83851118
|
|
958 229186837 37683021
|
|
959 257469717 44525671
|
|
960 235420949 224142268
|
|
961 163040533 30450252
|
|
962 40328469 130569495
|
|
963 135720213 257338652
|
|
964 180780309 14621532
|
|
965 175508757 219484375
|
|
966 119905557 217841293
|
|
967 13970709 31937918
|
|
968 126139669 91915945
|
|
969 187976981 162071311
|
|
970 199482645 146160560
|
|
971 160656661 87400844
|
|
972 71499029 168469923
|
|
973 200445205 174635252
|
|
974 10624277 30624897
|
|
975 38907157 69062984
|
|
976 16858389 225163338
|
|
977 212913429 36729478
|
|
978 90201365 254767358
|
|
979 185593109 159130800
|
|
980 230653205 242876061
|
|
981 225381653 64778181
|
|
982 169778453 128379176
|
|
983 63843605 2939846
|
|
984 176012565 202487966
|
|
985 237849877 38334641
|
|
986 249355541 34993407
|
|
987 210529557 51132040
|
|
988 121371925 84878924
|
|
989 250318101 5387594
|
|
990 60497173 89707652
|
|
991 88780053 217478392
|
|
992 66731285 139364263
|
|
993 262786325 13925776
|
|
994 140074261 139184053
|
|
995 235466005 147314452
|
|
996 12090645 78388399
|
|
997 6819093 111937924
|
|
998 219651349 30084755
|
|
999 113716501 22846686
|
|
1000 225885461 151266659
|
|
=end=
|
|
"""
|
|
file.close()
|
|
|
|
fileTypes.append(qmcchemFile)
|
|
|
|
def write_qmcchemFile(f):
|
|
assert (isinstance(f,resultsFile))
|
|
if "MCSCF" in f.mo_sets.keys() :
|
|
MoType = "MCSCF"
|
|
else:
|
|
MoType = None
|
|
f.clean_uncontractions()
|
|
print "Writing qmcin"
|
|
qmcchem_write_qmcin(f,method='VMC', JastType='None')
|
|
print "Writing qmc.seed"
|
|
qmcchem_write_qmc_seed()
|
|
print "Writing qmc.basis"
|
|
qmcchem_write_qmc_basis(f)
|
|
print "Writing qmc.mos"
|
|
qmcchem_write_qmc_mos(f,MoType)
|
|
print "Writing qmc.jast_det"
|
|
qmcchem_write_qmc_jast_det(f)
|
|
print "Writing qmc.det"
|
|
qmcchem_write_qmc_det(f,MoType)
|
|
|