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https://github.com/QuantumPackage/qp2.git
synced 2024-09-07 19:44:44 +02:00
added pbc basis and lattice info from Anouar
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@ -564,7 +564,7 @@ def pyscf2QP2_mo(cell,mf,kpts,kmesh=None,cas_idx=None, int_threshold = 1E-8,qph5
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def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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qph5path = 'qpdat.h5',
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qph5path = 'qpdat.h5', sp_twist=None,
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print_ao_ints_bi=False,
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print_mo_ints_bi=False,
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print_ao_ints_df=True,
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@ -600,6 +600,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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qph5.create_group('electrons')
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qph5.create_group('ao_basis')
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qph5.create_group('mo_basis')
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qph5.create_group('PBC_DATA')
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mo_coeff = mf.mo_coeff
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# Mo_coeff actif
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@ -646,14 +647,69 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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# nucleus on which each AO is centered
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ao_nucl=[i[0] for i in mf.cell.ao_labels(fmt=False,base=1)]
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nprim_max = 0
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for iatom, (sh0,sh1,ao0,ao1) in enumerate(cell.aoslice_by_atom()):
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for ib in range(sh0,sh1): # sets of contracted exponents
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nprim = cell.bas_nprim(ib)
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if (nprim > nprim_max):
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nprim_max = nprim
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qp_prim_num = np.zeros((nao),dtype=int)
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qp_coef = np.zeros((nao,nprim_max))
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qp_expo = np.zeros((nao,nprim_max))
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qp_nucl = np.zeros((nao),dtype=int)
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qp_pwr = np.zeros((nao,3),dtype=int)
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clabels = cell.cart_labels(fmt=False)
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tmp_idx=0
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for iatom, (sh0,sh1,ao0,ao1) in enumerate(cell.aoslice_by_atom()):
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# shell start,end; AO start,end (sph or cart) for each atom
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for ib in range(sh0,sh1): # sets of contracted exponents
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l = cell.bas_angular(ib) # angular momentum
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if ( cell.cart==True):
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representation=((l+1)*(l+2))//2
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else:
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representation=2*l-1
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nprim = cell.bas_nprim(ib) # numer of primitives
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es = cell.bas_exp(ib) # exponents
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cs = cell.bas_ctr_coeff(ib) # coeffs
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nctr = cell.bas_nctr(ib) # number of contractions
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print(iatom,ib,l,nprim,nctr,tmp_idx)
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for ic in range(nctr): # sets of contraction coeffs
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# for nfunc in range(((l+1)*(l+2))//2): # always use cart for qp ao basis?
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# for nfunc in range(2*l-1):
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for nfunc in range(representation):
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qp_expo[tmp_idx,:nprim] = es[:]
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qp_coef[tmp_idx,:nprim] = cs[:,ic]
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qp_nucl[tmp_idx] = iatom + 1
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qp_pwr[tmp_idx,:] = xyzcount(clabels[tmp_idx][3])
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qp_prim_num[tmp_idx] = nprim
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tmp_idx += 1
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with h5py.File(qph5path,'a') as qph5:
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qph5['mo_basis'].attrs['mo_num']=Nk*nmo
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qph5['ao_basis'].attrs['ao_num']=Nk*nao
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qph5['mo_basis'].attrs['mo_num']=nmo
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qph5['ao_basis'].attrs['ao_num']=nao
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#qph5['ao_basis'].attrs['ao_basis']=mf.cell.basis
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qph5['ao_basis'].attrs['ao_basis']="dummy basis"
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qph5.create_dataset('ao_basis/ao_nucl',data=Nk*ao_nucl)
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qph5.create_dataset('ao_basis/ao_nucl',data=qp_nucl)
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qph5.create_dataset('ao_basis/ao_prim_num',data=qp_prim_num)
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qph5.create_dataset('ao_basis/ao_expo',data=qp_expo.T)
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qph5.create_dataset('ao_basis/ao_coef',data=qp_coef.T)
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qph5.create_dataset('ao_basis/ao_power',data=qp_pwr.T)
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# with h5py.File(qph5path,'a') as qph5:
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# qph5['mo_basis'].attrs['mo_num']=Nk*nmo
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# qph5['ao_basis'].attrs['ao_num']=Nk*nao
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#
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# #qph5['ao_basis'].attrs['ao_basis']=mf.cell.basis
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# qph5['ao_basis'].attrs['ao_basis']="dummy basis"
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#
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# qph5.create_dataset('ao_basis/ao_nucl',data=Nk*ao_nucl)
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##########################################
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# #
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@ -800,8 +856,34 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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print_ao_bi(mf,kconserv,'W.qp',bielec_int_threshold)
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if (print_mo_ints_bi):
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print_mo_bi(mf,kconserv,'W.mo.qp',cas_idx,bielec_int_threshold)
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##########################################
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# #
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# PBC DATA To transfer to qmc #
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# #
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##########################################
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if len(kpts)== 0:
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sp_twist=[0.0,0.0,0.0]
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with h5py.File(qph5path,'a') as qph5:
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qph5.create_dataset('PBC_DATA/PBE',(1,),dtype="b1",data=True)
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qph5.create_dataset('PBC_DATA/Super_Twist',(1,3),dtype="f8",data=sp_twist)
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qph5.create_dataset('PBC_DATA/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors())
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qph5.create_dataset('PBC_DATA/eigenval',(1,nmo),dtype="f8",data=mf.mo_energy)
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return
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def xyzcount(s):
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return list(map(s.count,['x','y','z']))
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def xyzcount(s):
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return list(map(s.count,['x','y','z']))
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