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handle cases where 3idx ao ints are split into multiple parts

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Kevin Gasperich 2020-12-17 15:01:40 -06:00 committed by Kevin Gasperich
parent 0e84533021
commit afe9fb1ad9
1 changed files with 52 additions and 1 deletions
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53
src/utils_complex/MolPyscfToQPkpts.py
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@ -421,6 +421,50 @@ def get_j3ao(fname,nao,Nk):
return j3arr
def get_j3ao_big(fname,nao,Nk):
'''
returns padded df AO array
fills in zeros when functions are dropped due to linear dependency
last AO index corresponds to largest kpt index?
(k, mu, j, i) where i.kpt >= j.kpt
'''
import h5py
with h5py.File(fname,'r') as intfile:
j3c = intfile.get('j3c')
j3ckeys = list(j3c.keys())
nkpairs = len(j3ckeys)
# get num order instead of lex order
j3ckeys.sort(key=lambda strkey:int(strkey))
# in new(?) version of PySCF, there is an extra layer of groups before the datasets
# datasets used to be [/j3c/0, /j3c/1, /j3c/2, ...]
# datasets now are [/j3c/0/0, /j3c/1/0, /j3c/2/0, ...]
#keysub = '/0' if bool(j3c.get('0/0',getclass=True)) else ''
#naux = max(map(lambda k: j3c[k+keysub].shape[0],j3c.keys()))
naux = max(map(lambda k: j3c[k]['0'].shape[0],j3c.keys()))
naosq = nao*nao
naotri = (nao*(nao+1))//2
nkinvsq = 1./np.sqrt(Nk)
j3arr = np.zeros((nkpairs,naux,nao,nao),dtype=np.complex128)
for i,kpair in enumerate(j3ckeys):
#iaux,dim2 = j3c[kpair+keysub].shape
tmpdat = np.concatenate([j3c[kpair][ii][()] for ii in j3c[kpair]],axis=1)
iaux,dim2 = tmpdat.shape
if (dim2==naosq):
#j3arr[i,:iaux,:,:] = j3c[kpair+keysub][()].reshape([iaux,nao,nao]).transpose((0,2,1)) * nkinvsq
j3arr[i,:iaux,:,:] = tmpdat.reshape([iaux,nao,nao]).transpose((0,2,1)) * nkinvsq
else:
#j3arr[i,:iaux,:,:] = makesq3(j3c[kpair+keysub][()].conj(),nao) * nkinvsq
j3arr[i,:iaux,:,:] = makesq3(tmpdat.conj(),nao) * nkinvsq
return j3arr
def get_j3ao_new(fname,nao,Nk):
'''
returns padded df AO array
@ -821,7 +865,14 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
# #
##########################################
j3ao_new = get_j3ao_new(mf.with_df._cderi,nao,Nk)
try:
j3ao_new = get_j3ao_new(mf.with_df._cderi,nao,Nk)
print('using old get_j3ao_new')
except ValueError:
j3ao_new = get_j3ao_big(mf.with_df._cderi,nao,Nk)
print('using new get_j3ao_big')
except:
print('unhandled error in get_j3ao?')
# test? nkpt_pairs should be (Nk*(Nk+1))//2
nkpt_pairs, naux, _, _ = j3ao_new.shape