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handle cases where 3idx ao ints are split into multiple parts
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@ -421,6 +421,50 @@ def get_j3ao(fname,nao,Nk):
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return j3arr
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def get_j3ao_big(fname,nao,Nk):
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'''
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returns padded df AO array
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fills in zeros when functions are dropped due to linear dependency
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last AO index corresponds to largest kpt index?
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(k, mu, j, i) where i.kpt >= j.kpt
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'''
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import h5py
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with h5py.File(fname,'r') as intfile:
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j3c = intfile.get('j3c')
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j3ckeys = list(j3c.keys())
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nkpairs = len(j3ckeys)
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# get num order instead of lex order
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j3ckeys.sort(key=lambda strkey:int(strkey))
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# in new(?) version of PySCF, there is an extra layer of groups before the datasets
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# datasets used to be [/j3c/0, /j3c/1, /j3c/2, ...]
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# datasets now are [/j3c/0/0, /j3c/1/0, /j3c/2/0, ...]
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#keysub = '/0' if bool(j3c.get('0/0',getclass=True)) else ''
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#naux = max(map(lambda k: j3c[k+keysub].shape[0],j3c.keys()))
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naux = max(map(lambda k: j3c[k]['0'].shape[0],j3c.keys()))
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naosq = nao*nao
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naotri = (nao*(nao+1))//2
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nkinvsq = 1./np.sqrt(Nk)
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j3arr = np.zeros((nkpairs,naux,nao,nao),dtype=np.complex128)
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for i,kpair in enumerate(j3ckeys):
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#iaux,dim2 = j3c[kpair+keysub].shape
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tmpdat = np.concatenate([j3c[kpair][ii][()] for ii in j3c[kpair]],axis=1)
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iaux,dim2 = tmpdat.shape
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if (dim2==naosq):
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#j3arr[i,:iaux,:,:] = j3c[kpair+keysub][()].reshape([iaux,nao,nao]).transpose((0,2,1)) * nkinvsq
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j3arr[i,:iaux,:,:] = tmpdat.reshape([iaux,nao,nao]).transpose((0,2,1)) * nkinvsq
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else:
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#j3arr[i,:iaux,:,:] = makesq3(j3c[kpair+keysub][()].conj(),nao) * nkinvsq
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j3arr[i,:iaux,:,:] = makesq3(tmpdat.conj(),nao) * nkinvsq
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return j3arr
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def get_j3ao_new(fname,nao,Nk):
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'''
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returns padded df AO array
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@ -821,7 +865,14 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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# #
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##########################################
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j3ao_new = get_j3ao_new(mf.with_df._cderi,nao,Nk)
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try:
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j3ao_new = get_j3ao_new(mf.with_df._cderi,nao,Nk)
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print('using old get_j3ao_new')
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except ValueError:
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j3ao_new = get_j3ao_big(mf.with_df._cderi,nao,Nk)
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print('using new get_j3ao_big')
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except:
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print('unhandled error in get_j3ao?')
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# test? nkpt_pairs should be (Nk*(Nk+1))//2
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nkpt_pairs, naux, _, _ = j3ao_new.shape
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