[28, 'S3', 'S3', 'a', 'D'],
[29, 'deltac', 'delta', 'cc', 'D'],
[30, 'deltaa', 'delta', 'aa', 'D'],
[31, 'deltav', 'delta', 'ee', 'D'],
]
AllTensors= [tensors[index][1] for index in selection]
CommentTensors=[tensors[index][2] for index in selection]
Domains= [tensors[index][3] for index in selection]
Usage= [tensors[index][4] for index in selection]
CommentKey = {}
for tc in list(zip(AllTensors, CommentTensors)):
CommentKey[tc[0]] = tc[1]
# Write out the tensors
print 'namespace NEVPT_'+Class+' {\n'
geraldCode.writeTensors(AllTensors, CommentKey, Domains, Usage)
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
i = sqa.index('Ci', [tag_core], withC)
j = sqa.index('Cj', [tag_core], withC)
k = sqa.index('Ck', [tag_core], withC)
l = sqa.index('Cl', [tag_core], withC)
p = sqa.index('Ap', [tag_active], withC)
q = sqa.index('Aq', [tag_active], withC)
a = sqa.index('Va', [tag_virtual], withC)
b = sqa.index('Vb', [tag_virtual], withC)
def write_tensors_and_equations(Class,
result,
tensors,
commentE3=False,
df=False):
if 'AAA' in Class or '3' in Class:
commentE3 = False
names = [tensors[index][0] for index in range(len(tensors))]
selectA = []
selectH = []
selectD = []
selection = []
# the residual
if "R" in names:
selection.append(names.index("R"))
# all the amplitudes
for i in range(len(tensors)):
if tensors[i][3] == "A":
selectA.append(i)
# the tensors needed by the equations
for t in result:
for i in t.tensors:
try:
index = names.index(i.name)
except:
newlist = [
i.name, i.name[:2], i.name[2:].replace('v', 'e'), 'A'
]
selectA.append(len(tensors))
names.append(i.name)
index = len(tensors)
tensors = tensors + [newlist]
if tensors[index][3] == "D":
if index not in selectD:
selectD.append(index)
elif tensors[index][3] == "H" or tensors[index][3] == "I":
if index not in selectH:
selectH.append(index)
elif tensors[index][3] == "A" or tensors[index][3] == "R":
if index not in selectA:
selectA.append(index)
else:
print('None of D/H/I/A/R? (in "needed_by_equation")')
print(tensors[index])
exit()
# all the overlaps S and all the coefficients D
for i in range(len(tensors)):
if re.search('^S', tensors[i][0]):
if i not in selectD:
selectD.append(i)
if re.search('^D', tensors[i][0]):
if i not in selectH:
selectH.append(i)
# the manual additions
addition = manual(Class, df=df)
for add in addition:
index = names.index(add)
if tensors[index][3] == "D":
if index not in selectD:
selectD.append(index)
elif tensors[index][3] == "H":
if index not in selectH:
selectH.append(index)
elif tensors[index][3] == "A":
if index not in selectA:
selectA.append(index)
else:
print('None of D/H/A? (in "manual_additions")')
print(tensors[index])
exit()
# sort by name
namesA = [names[i] for i in selectA]
namesH = sorted([names[i] for i in selectH], key=lambda s: s.lower())
namesD = sorted([names[i] for i in selectD], key=lambda s: s.lower())
sorted_names = namesA + namesH + namesD
selection += [
names.index(name) for name in sorted_names
if name is not "E3" and name is not "E4"
]
if "E3" in sorted_names:
selection += [names.index("E3")]
if "E4" in sorted_names:
selection += [names.index("E4")]
AllTensors = [tensors[index2][0] for index2 in selection]
CommentTensors = [tensors[index2][1] for index2 in selection]
Domains = [tensors[index2][2] for index2 in selection]
Usage = [tensors[index2][3] for index2 in selection]
CommentKey = {}
for tc in list(zip(AllTensors, CommentTensors)):
CommentKey[tc[0]] = tc[1]
# Write out the tensors
print("namespace " + Class + " {\n")
nbrTensors = geraldCode.writeTensors(AllTensors,
CommentKey,
Domains,
Usage,
commentE3=commentE3)
# Write out the equation for A.p
nbrEqs = geraldCode.WriteCodeSimple(result,
AllTensors,
CommentKey,
commentE3=commentE3)
return AllTensors, nbrTensors, nbrEqs
