Merge branch 'master' into 'master'
correcting the phase in the CSF information in the gamessfile module See merge request scemama/resultsFile!2
This commit is contained in:
Anthony Scemama
commit
6ddb0d49ea
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@ -1,7 +1,7 @@
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#!/usr/bin/env python3
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# resultsFile is a library which allows to read output files of quantum
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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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# 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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@ -18,11 +18,11 @@
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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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# 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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# 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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@ -297,7 +297,7 @@ class gamessFile(resultsFile.resultsFileX):
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occ[motype][i] = mo.eigenvalue
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if occ != {}:
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self._occ_num = occ
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return self._occ_num
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return self._occ_num
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def get_options(self):
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if self._options is None:
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@ -457,7 +457,7 @@ class gamessFile(resultsFile.resultsFileX):
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assert label == i.name
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f = list(map(float,buffer[2:]))
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self._gradient_energy.append(f)
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pos +=1
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pos +=1
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except IndexError:
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self._gradient_energy = []
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return self._gradient_energy
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@ -590,7 +590,7 @@ class gamessFile(resultsFile.resultsFileX):
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self._point_group = group.replace('N',line[6])
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except IndexError:
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pass
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return self._point_group
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return self._point_group
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def get_geometry(self):
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if self._geometry is None:
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@ -634,7 +634,7 @@ class gamessFile(resultsFile.resultsFileX):
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except IndexError:
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pass
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return self._dipole
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def get_basis(self):
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if self._basis is None:
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try:
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@ -691,7 +691,7 @@ class gamessFile(resultsFile.resultsFileX):
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# for (i, s, b) in atom:
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# new_basis_read += [ [ib, s, b] ]
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# ib += 1
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#
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#
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# basis_read = new_basis_read
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new_basis_read = []
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@ -784,7 +784,7 @@ class gamessFile(resultsFile.resultsFileX):
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def get_mo_types(self):
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if self._mo_types is None:
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self.get_mo_sets()
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return self._mo_types
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return self._mo_types
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def get_atom_to_ao_range(self):
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try:
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@ -1219,12 +1219,12 @@ class gamessFile(resultsFile.resultsFileX):
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def get_num_alpha(self):
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if self._num_alpha is None:
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self._num_alpha = (self.num_elec + self.multiplicity-1)//2
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return self._num_alpha
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return self._num_alpha
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def get_num_beta(self):
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if self._num_beta is None:
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self._num_beta = (self.num_elec - self.multiplicity+1)//2
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return self._num_beta
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return self._num_beta
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def get_determinants_mo_type(self):
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if self._determinants_mo_type is None:
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@ -1301,12 +1301,25 @@ class gamessFile(resultsFile.resultsFileX):
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mo = []
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for i in mostr:
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mo.append (int(i))
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p_count=0
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for j in range ( len(mo) ):
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if mo[j] < 0:
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for l in range ( j+1, len(mo) ):
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if mo[l] > 0:
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p_count+=1
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# Calculate the phase based on the the number of swaps in the determinant
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p_count=0; done = False
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while (not done):
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swaps = 0
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for j in range ( len(mo) -1 ):
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if (abs(mo[j]) > abs(mo[j+1])):
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tmp = mo[j]
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mo[j] = mo[j+1]
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mo[j+1] = tmp
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swaps += 1
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elif (abs(mo[j]) == abs(mo[j+1])):
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if (mo[j] < 0):
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mo[j] = -mo[j]
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mo[j+1] = -mo[j+1]
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swaps += 1
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if (swaps == 0):
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done = True
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else:
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p_count += swaps
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coef = float (buffer[0])*(-1.0)**p_count
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tempcsf_a = []
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tempcsf_b = []
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@ -1396,7 +1409,7 @@ class gamessFile(resultsFile.resultsFileX):
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self.options['SCFTYP'] == 'UHF' or\
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self.options['SCFTYP'] == 'ROHF':
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self._csf_coefficients = [ [1.] ]
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# Multi-determinant case
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# Multi-determinant case
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elif self.options['CITYP'] == 'GUGA' or self.options['SCFTYP'] == 'MCSCF':
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self._csf_coefficients = [ [] for i in range(self.num_states) ]
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self._pos = 0
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@ -1518,7 +1531,7 @@ def set_%(i)s(self,value): self._%(i)s = value
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self._file = fortranBinary(filename,"rb")
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def get_form(self):
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return self._file.form
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return self._file.form
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def set_form(self,form):
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self._file.form = form
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@ -1619,7 +1632,7 @@ def gamess_write_vec(res, file):
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monum = monum[-2:]
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fields.append ( monum )
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linum = "%4d"%(line)
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linum = linum[-3:]
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linum = linum[-3:]
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fields.append ( linum )
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for n in range(5):
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try:
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@ -1690,7 +1703,7 @@ def gamess_write_data(res, file):
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def gamess_write_integrals(res,file):
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filename = file.name.replace('.inp','.moints')
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def write_gamess(file,stdout):
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gamess_write_contrl(file,stdout)
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x = file.basis
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@ -1698,7 +1711,7 @@ def write_gamess(file,stdout):
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gamess_write_data(file,stdout)
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gamess_write_vec(file,stdout)
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resultsFile.fileTypes.append(gamessFile)
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if __name__ == '__main__':
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