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https://gitlab.com/scemama/resultsFile.git
synced 2024-08-31 08:23:40 +02:00
Fixed Gamess with symmetry
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ca97e90da3
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@ -599,15 +599,19 @@ class gamessFile(resultsFile):
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except IndexError:
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except IndexError:
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return None
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return None
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end = self._pos
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end = self._pos
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pos += 4
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pos += 2
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basis_read = []
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basis_read = []
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basis_read_dict = {}
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atom_label = None
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atom = []
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atom = []
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while pos < end:
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while pos < end:
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line = self.text[pos].split()
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line = self.text[pos].split()
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bf = []
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bf = []
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if len(line) == 1:
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if len(line) == 1:
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basis_read.append(atom)
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basis_read.append(atom)
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basis_read_dict[atom_label] = atom
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atom = []
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atom = []
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atom_label = line[0]
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while len(line) > 1:
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while len(line) > 1:
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index = int(line[0])
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index = int(line[0])
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sym = line[1]
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sym = line[1]
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@ -625,20 +629,29 @@ class gamessFile(resultsFile):
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pos += 1
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pos += 1
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basis_read.append(atom)
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basis_read.append(atom)
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basis_read_dict[atom_label] = atom
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# new_basis_read = []
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# ib = 1
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# for iatom in range(len(basis_read)):
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# atom = basis_read[iatom]
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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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# if iatom+1 < len(basis_read):
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# while ib < basis_read[iatom+1][0][0]:
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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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# basis_read = new_basis_read
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new_basis_read = []
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new_basis_read = []
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ib = 1
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for iatom in range(len(basis_read)):
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for iatom in range(len(basis_read)):
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atom = basis_read[iatom]
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atom = basis_read[iatom]
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for (i, s, b) in atom:
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for a in atom:
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new_basis_read += [ [ib, s, b] ]
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new_basis_read += [ a ]
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ib += 1
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if iatom+1 < len(basis_read):
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while ib < basis_read[iatom+1][0][0]:
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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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basis_read = new_basis_read
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basis_read = new_basis_read
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Nmax = basis_read[len(basis_read)-1][0]
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Nmax = basis_read[len(basis_read)-1][0]
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@ -646,18 +659,15 @@ class gamessFile(resultsFile):
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for b in basis_read:
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for b in basis_read:
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basis[b[0]-1] = [b[1],b[2]]
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basis[b[0]-1] = [b[1],b[2]]
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# If symmetry is used, rebuild the basis taking the infos of the atoms
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if None in basis:
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basis_aux = []
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for atom in self.geometry:
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basis_aux += basis_read_dict[atom._name]
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NotNone = 0
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for i,b in enumerate(basis):
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ReadNone = False
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if b is None:
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for i in range(len(basis)-1,-1,-1):
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basis[i] = [ basis_aux[i][1], basis_aux[i][2] ]
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if basis[i] == None:
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ReadNone = True
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basis[i] = list(basis[i+NotNone])
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else:
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if ReadNone:
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NotNone = 0
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ReadNone = False
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NotNone += 1
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k=0
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k=0
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while k<len(basis):
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while k<len(basis):
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@ -697,6 +707,7 @@ class gamessFile(resultsFile):
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basis[k][0] = i
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basis[k][0] = i
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k+=1
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k+=1
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for a,i in enumerate(self.atom_to_ao_range):
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for a,i in enumerate(self.atom_to_ao_range):
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for j in range(i[0]-1,i[1]):
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for j in range(i[0]-1,i[1]):
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basis[j].append(a)
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basis[j].append(a)
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