LCPQ/resultsFile
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Fixed Gamess with symmetry

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Anthony Scemama 2018-11-06 22:08:26 +01:00
parent e5d9ceeb38
commit ca97e90da3
1 changed files with 25 additions and 1 deletions
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26
resultsFile/Modules/gamessFile.py
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@ -601,9 +601,13 @@ class gamessFile(resultsFile):
end = self._pos end = self._pos
pos += 4 pos += 4
basis_read = [] basis_read = []
atom = []
while pos < end: while pos < end:
line = self.text[pos].split() line = self.text[pos].split()
bf = [] bf = []
if len(line) == 1:
basis_read.append(atom)
atom = []
while len(line) > 1: while len(line) > 1:
index = int(line[0]) index = int(line[0])
sym = line[1] sym = line[1]
@ -617,13 +621,32 @@ class gamessFile(resultsFile):
pos += 1 pos += 1
line = self.text[pos].split() line = self.text[pos].split()
if len(bf) > 0: if len(bf) > 0:
basis_read.append( [index, sym, bf] ) atom.append( [index, sym, bf] )
pos += 1 pos += 1
basis_read.append(atom)
new_basis_read = []
ib = 1
for iatom in range(len(basis_read)):
atom = basis_read[iatom]
for (i, s, b) in atom:
new_basis_read += [ [ib, s, b] ]
ib += 1
if iatom+1 < len(basis_read):
while ib < basis_read[iatom+1][0][0]:
for (i, s, b) in atom:
new_basis_read += [ [ib, s, b] ]
ib += 1
basis_read = new_basis_read
Nmax = basis_read[len(basis_read)-1][0] Nmax = basis_read[len(basis_read)-1][0]
basis = [None for i in range(Nmax)] basis = [None for i in range(Nmax)]
for b in basis_read: for b in basis_read:
basis[b[0]-1] = [b[1],b[2]] basis[b[0]-1] = [b[1],b[2]]
NotNone = 0 NotNone = 0
ReadNone = False ReadNone = False
for i in range(len(basis)-1,-1,-1): for i in range(len(basis)-1,-1,-1):
@ -673,6 +696,7 @@ class gamessFile(resultsFile):
for i in mylist[-1:]: for i in mylist[-1:]:
basis[k][0] = i basis[k][0] = i
k+=1 k+=1
for a,i in enumerate(self.atom_to_ao_range): for a,i in enumerate(self.atom_to_ao_range):
for j in range(i[0]-1,i[1]): for j in range(i[0]-1,i[1]):
basis[j].append(a) basis[j].append(a)