mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
converter cleanup
This commit is contained in:
Kevin Gasperich
parent
8411167e90
commit
f07bdee9cd
@ -33,6 +33,9 @@ def idx40(i,j,k,l):
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def idx4(i,j,k,l):
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return idx2_tri((idx2_tri((i-1,k-1)),idx2_tri((j-1,l-1))))+1
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def stri4(i,j,k,l):
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return (4*'{:5d}').format(i,j,k,l)
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def stri4z(i,j,k,l,zr,zi):
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return (4*'{:5d}'+2*'{:25.16e}').format(i,j,k,l,zr,zi)
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@ -509,6 +512,25 @@ def print_ao_bi(mf,kconserv=None,outfilename='W.ao.qp',bielec_int_threshold = 1E
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v.real,v.imag)+'\n')
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def print_kcon_chem_to_phys(kcon,fname):
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'''
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input: kconserv in chem notation kcon_c[a,b,c] = d
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where (ab|cd) is allowed by symmetry
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output: kconserv in phys notation kcon_p[i,j,k] = l
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where <ij|kl> is allowed by symmetry
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(printed to file)
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'''
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Nk,n2,n3 = kcon.shape
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if (n2!=n3 or Nk!=n2):
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raise Exception('print_kcon_chem_to_phys called with non-cubic array')
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with open(fname,'w') as outfile:
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for a in range(Nk):
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for b in range(Nk):
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for c in range(Nk):
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d = kcon[a,b,c]
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outfile.write(stri4(a+1,c+1,b+1,d+1)+'\n')
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def print_kpts_unblocked(ints_k,outfilename,thresh):
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'''
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for ints_k of shape (Nk,n1,n2),
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@ -556,26 +578,70 @@ def get_kin_ao(mf):
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def get_ovlp_ao(mf):
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nao = mf.cell.nao_nr()
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Nk = len(mf.kpts)
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return np.reshape(mf.get_ovlp(cell=cell,kpts=kpts),(Nk,nao,nao))
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return np.reshape(mf.get_ovlp(cell=mf.cell,kpts=mf.kpts),(Nk,nao,nao))
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def get_pot_ao(mf):
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nao = mf.cell.nao_nr()
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Nk = len(mf.kpts)
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if mf.cell.pseudo:
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v_kpts_ao = np.reshape(mf.with_df.get_pp(kpts=kpts),(Nk,nao,nao))
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v_kpts_ao = np.reshape(mf.with_df.get_pp(kpts=mf.kpts),(Nk,nao,nao))
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else:
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v_kpts_ao = np.reshape(mf.with_df.get_nuc(kpts=kpts),(Nk,nao,nao))
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v_kpts_ao = np.reshape(mf.with_df.get_nuc(kpts=mf.kpts),(Nk,nao,nao))
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if len(cell._ecpbas) > 0:
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if len(mf.cell._ecpbas) > 0:
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from pyscf.pbc.gto import ecp
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v_kpts_ao += np.reshape(ecp.ecp_int(cell, kpts),(Nk,nao,nao))
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v_kpts_ao += np.reshape(ecp.ecp_int(mf.cell, mf.kpts),(Nk,nao,nao))
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return v_kpts_ao
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def ao_to_mo_1e(ao_kpts,mo_coef):
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return np.einsum('kim,kij,kjn->kmn',mo_coef.conj(),ao_kpts_ao,mo_coef)
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def get_j3ao(fname,nao,Nk):
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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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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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j3clist = [j3c.get(i+'/0') for i in j3ckeys]
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#if j3clist==[None]*len(j3clist):
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if not(any(j3clist)):
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# if using older version, stop before last level
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j3clist = [j3c.get(i) for i in j3ckeys]
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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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# dimensions are (kikj,iaux,jao,kao), where kikj is compound index of kpts i and j
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# output dimensions should be reversed (nao, nao, naux, nkptpairs)
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return np.array([(i.value.reshape([-1,nao,nao]) if (i.shape[1] == naosq) else makesq3(i.value,nao)) * nkinvsq for i in j3clist])
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def print_df(j3arr,fname,thresh):
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with open(fname,'w') as outfile:
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for k,kpt_pair in enumerate(j3arr):
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for iaux,dfbasfunc in enumerate(kpt_pair):
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for i,i0 in enumerate(dfbasfunc):
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for j,v in enumerate(i0):
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if (abs(v) > thresh):
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outfile.write(stri4z(i+1,j+1,iaux+1,k+1,v.real,v.imag)+'\n')
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return
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def df_pad_ref_test(j3arr,nao,naux,nkpt_pairs):
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df_ao_tmp = np.zeros((nao,nao,naux,nkpt_pairs),dtype=np.complex128)
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for k,kpt_pair in enumerate(j3arr):
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for iaux,dfbasfunc in enumerate(kpt_pair):
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for i,i0 in enumerate(dfbasfunc):
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for j,v in enumerate(i0):
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df_ao_tmp[i,j,iaux,k]=v
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return df_ao_tmp
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def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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print_ao_ints_bi=False,
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@ -591,12 +657,11 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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int_threshold = The integral will be not printed in they are bellow that
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'''
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from pyscf.pbc import ao2mo
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# from pyscf.pbc import ao2mo
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from pyscf.pbc import tools
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from pyscf.pbc.gto import ecp
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from pyscf.data import nist
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import h5py
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import scipy
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# import scipy
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from scipy.linalg import block_diag
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mo_coef_threshold = int_threshold
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ovlp_threshold = int_threshold
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@ -614,98 +679,127 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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qph5.create_group('ao_basis')
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qph5.create_group('mo_basis')
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qph5 = h5py.File(qph5path,'a')
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natom = cell.natm
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nelec = cell.nelectron
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neleca,nelecb = cell.nelec
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atom_xyz = mf.cell.atom_coords()
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if not(mf.cell.unit.startswith(('B','b','au','AU'))):
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atom_xyz /= nist.BOHR # always convert to au
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strtype=h5py.special_dtype(vlen=str)
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atom_dset=qph5.create_dataset('nuclei/nucl_label',(natom,),dtype=strtype)
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for i in range(natom):
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atom_dset[i] = mf.cell.atom_pure_symbol(i)
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qph5.create_dataset('nuclei/nucl_coord',data=atom_xyz)
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qph5.create_dataset('nuclei/nucl_charge',data=mf.cell.atom_charges())
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print('n_atom per kpt', natom)
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print('num_elec per kpt', nelec)
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mo_coeff = mf.mo_coeff
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# Mo_coeff actif
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mo_k = np.array([c[:,cas_idx] for c in mo_coeff] if cas_idx is not None else mo_coeff)
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e_k = np.array([e[cas_idx] for e in mf.mo_energy] if cas_idx is not None else mf.mo_energy)
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Nk, nao, nmo = mo_k.shape
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print("n Kpts", Nk)
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print("n active Mos per kpt", nmo)
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print("n AOs per kpt", nao)
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# naux = mf.with_df.auxcell.nao
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# print("n df fitting functions", naux)
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#in old version: param << nelec*Nk, nmo*Nk, natom*Nk
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qph5['electrons'].attrs['elec_alpha_num']=neleca*Nk
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qph5['electrons'].attrs['elec_beta_num']=nelecb*Nk
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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['nuclei'].attrs['nucl_num']=Nk*natom
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qph5['nuclei'].attrs['nucl_num']=natom
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qph5['nuclei'].attrs['kpt_num']=Nk
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qph5.create_group('ao_two_e_ints')
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# qph5['ao_two_e_ints'].attrs['df_num']=naux
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##########################################
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# #
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# Nuclei #
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# #
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##########################################
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qph5['ao_basis'].attrs['ao_basis']=mf.cell.basis
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ao_nucl=[mf.cell.bas_atom(i)+1 for i in range(nao)]
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qph5.create_dataset('ao_basis/ao_nucl',data=Nk*ao_nucl)
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natom = cell.natm
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print('n_atom per kpt', natom)
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atom_xyz = mf.cell.atom_coords()
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if not(mf.cell.unit.startswith(('B','b','au','AU'))):
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from pyscf.data.nist import BOHR
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atom_xyz /= BOHR # always convert to au
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with h5py.File(qph5path,'a') as qph5:
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qph5['nuclei'].attrs['kpt_num']=Nk
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qph5['nuclei'].attrs['nucl_num']=natom
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qph5.create_dataset('nuclei/nucl_coord',data=atom_xyz)
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qph5.create_dataset('nuclei/nucl_charge',data=mf.cell.atom_charges())
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strtype=h5py.special_dtype(vlen=str)
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atom_dset=qph5.create_dataset('nuclei/nucl_label',(natom,),dtype=strtype)
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for i in range(natom):
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atom_dset[i] = mf.cell.atom_pure_symbol(i)
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##########################################
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# #
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# Basis #
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# #
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##########################################
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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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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['ao_basis'].attrs['ao_basis']=mf.cell.basis
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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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# Electrons #
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# #
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##########################################
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nelec = cell.nelectron
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neleca,nelecb = cell.nelec
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print('num_elec per kpt', nelec)
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with h5py.File(qph5path,'a') as qph5:
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#in old version: param << nelec*Nk, nmo*Nk, natom*Nk
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qph5['electrons'].attrs['elec_alpha_num']=neleca*Nk
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qph5['electrons'].attrs['elec_beta_num']=nelecb*Nk
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##########################################
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# #
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# Nuclear Repulsion #
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# #
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##########################################
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# _
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# |\ | _ | _ _. ._ |_) _ ._ | _ o _ ._
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# | \| |_| (_ | (/_ (_| | | \ (/_ |_) |_| | _> | (_) | |
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# |
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#Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung/cell.vol =
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shift = tools.pbc.madelung(cell, kpts)*cell.nelectron * -.5
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e_nuc = (cell.energy_nuc() + shift)*Nk
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print('nucl_repul', e_nuc)
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qph5['nuclei'].attrs['nuclear_repulsion']=e_nuc
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with h5py.File(qph5path,'a') as qph5:
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qph5['nuclei'].attrs['nuclear_repulsion']=e_nuc
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# __ __ _
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# |\/| | | | _ _ |_ _
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# | | |__| |__ (_) (/_ | _>
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#
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mo_coef_blocked=scipy.linalg.block_diag(*mo_k)
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qph5.create_dataset('mo_basis/mo_coef_real',data=mo_coef_blocked.real)
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qph5.create_dataset('mo_basis/mo_coef_imag',data=mo_coef_blocked.imag)
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qph5.create_dataset('mo_basis/mo_coef_kpts_real',data=mo_k.real)
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qph5.create_dataset('mo_basis/mo_coef_kpts_imag',data=mo_k.imag)
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##########################################
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# #
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# MO Coef #
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# #
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##########################################
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mo_coef_blocked=block_diag(*mo_k)
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with h5py.File(qph5path,'a') as qph5:
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qph5.create_dataset('mo_basis/mo_coef_real',data=mo_coef_blocked.real)
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qph5.create_dataset('mo_basis/mo_coef_imag',data=mo_coef_blocked.imag)
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qph5.create_dataset('mo_basis/mo_coef_kpts_real',data=mo_k.real)
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qph5.create_dataset('mo_basis/mo_coef_kpts_imag',data=mo_k.imag)
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print_kpts_unblocked(mo_k,'C.qp',mo_coef_threshold)
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# ___
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# | ._ _|_ _ _ ._ _. | _ |\/| _ ._ _
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# _|_ | | |_ (/_ (_| | (_| | _> | | (_) | | (_)
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# _|
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##########################################
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# #
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# Integrals Mono #
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# #
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##########################################
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ne_ao = get_pot_ao(mf)
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kin_ao = get_kin_ao(mf)
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ovlp_ao = get_ovlp_ao(mf)
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if print_ao_ints_mono:
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kin_ao_blocked=scipy.linalg.block_diag(*kin_ao)
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ovlp_ao_blocked=scipy.linalg.block_diag(*ovlp_ao)
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ne_ao_blocked=scipy.linalg.block_diag(*ne_ao)
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kin_ao_blocked=block_diag(*kin_ao)
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ovlp_ao_blocked=block_diag(*ovlp_ao)
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ne_ao_blocked=block_diag(*ne_ao)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic_real',data=kin_ao_blocked.real)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic_imag',data=kin_ao_blocked.imag)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap_real',data=ovlp_ao_blocked.real)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap_imag',data=ovlp_ao_blocked.imag)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e_real', data=ne_ao_blocked.real)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e_imag', data=ne_ao_blocked.imag)
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with h5py.File(qph5path,'a') as qph5:
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qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic_real',data=kin_ao_blocked.real)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic_imag',data=kin_ao_blocked.imag)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap_real',data=ovlp_ao_blocked.real)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap_imag',data=ovlp_ao_blocked.imag)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e_real', data=ne_ao_blocked.real)
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qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e_imag', data=ne_ao_blocked.imag)
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for fname,ints in zip(('S.qp','V.qp','T.qp'),
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(ovlp_ao, ne_ao, kin_ao)):
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@ -716,107 +810,91 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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ovlp_mo = ao_to_mo_1e(ovlp_ao,mo_k)
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ne_mo = ao_to_mo_1e(ne_ao,mo_k)
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kin_mo_blocked=scipy.linalg.block_diag(*kin_mo)
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ovlp_mo_blocked=scipy.linalg.block_diag(*ovlp_mo)
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ne_mo_blocked=scipy.linalg.block_diag(*ne_mo)
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kin_mo_blocked=block_diag(*kin_mo)
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ovlp_mo_blocked=block_diag(*ovlp_mo)
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ne_mo_blocked=block_diag(*ne_mo)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic_real',data=kin_mo_blocked.real)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic_imag',data=kin_mo_blocked.imag)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap_real',data=ovlp_mo_blocked.real)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap_imag',data=ovlp_mo_blocked.imag)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_real', data=ne_mo_blocked.real)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_imag', data=ne_mo_blocked.imag)
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with h5py.File(qph5path,'a') as qph5:
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qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic_real',data=kin_mo_blocked.real)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic_imag',data=kin_mo_blocked.imag)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap_real',data=ovlp_mo_blocked.real)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap_imag',data=ovlp_mo_blocked.imag)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_real', data=ne_mo_blocked.real)
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qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_imag', data=ne_mo_blocked.imag)
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for fname,ints in zip(('S.mo.qp','V.mo.qp','T.mo.qp'),
|
||||
(ovlp_mo, ne_mo, kin_mo)):
|
||||
print_kpts_unblocked_upper(ints,fname,thresh_mono)
|
||||
|
||||
|
||||
# ___ _
|
||||
# | ._ _|_ _ _ ._ _. | _ |_) o
|
||||
# _|_ | | |_ (/_ (_| | (_| | _> |_) |
|
||||
# _|
|
||||
#
|
||||
##########################################
|
||||
# #
|
||||
# k-points #
|
||||
# #
|
||||
##########################################
|
||||
|
||||
kconserv = tools.get_kconserv(cell, kpts)
|
||||
qph5.create_dataset('nuclei/kconserv',data=np.transpose(kconserv+1,(0,2,1)))
|
||||
|
||||
with h5py.File(qph5path,'a') as qph5:
|
||||
qph5.create_dataset('nuclei/kconserv',data=np.transpose(kconserv+1,(0,2,1)))
|
||||
|
||||
kcon_test = np.zeros((Nk,Nk,Nk),dtype=int)
|
||||
for a in range(Nk):
|
||||
for b in range(Nk):
|
||||
for c in range(Nk):
|
||||
kcon_test[a,c,b] = kconserv[a,b,c]+1
|
||||
qph5.create_dataset('nuclei/kconserv_test',data=kcon_test)
|
||||
with h5py.File(qph5path,'a') as qph5:
|
||||
qph5.create_dataset('nuclei/kconserv_test',data=kcon_test)
|
||||
|
||||
|
||||
with open('K.qp','w') as outfile:
|
||||
for a in range(Nk):
|
||||
for b in range(Nk):
|
||||
for c in range(Nk):
|
||||
d = kconserv[a,b,c]
|
||||
outfile.write('%s %s %s %s\n' % (a+1,c+1,b+1,d+1))
|
||||
|
||||
print_kcon_chem_to_phys(kconserv,'K.qp')
|
||||
|
||||
##########################################
|
||||
# #
|
||||
# Integrals Bi #
|
||||
# #
|
||||
##########################################
|
||||
|
||||
intfile=h5py.File(mf.with_df._cderi,'r')
|
||||
# qph5['ao_two_e_ints'].attrs['df_num']=naux
|
||||
|
||||
j3c = intfile.get('j3c')
|
||||
naosq = nao*nao
|
||||
naotri = (nao*(nao+1))//2
|
||||
j3ckeys = list(j3c.keys())
|
||||
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, ...]
|
||||
j3clist = [j3c.get(i+'/0') for i in j3ckeys]
|
||||
if j3clist==[None]*len(j3clist):
|
||||
# if using older version, stop before last level
|
||||
j3clist = [j3c.get(i) for i in j3ckeys]
|
||||
|
||||
nkinvsq = 1./np.sqrt(Nk)
|
||||
|
||||
# dimensions are (kikj,iaux,jao,kao), where kikj is compound index of kpts i and j
|
||||
# output dimensions should be reversed (nao, nao, naux, nkptpairs)
|
||||
j3arr=np.array([(i.value.reshape([-1,nao,nao]) if (i.shape[1] == naosq) else makesq3(i.value,nao)) * nkinvsq for i in j3clist])
|
||||
j3arr = get_j3ao(mf.with_df._cderi,nao,Nk)
|
||||
|
||||
nkpt_pairs = j3arr.shape[0]
|
||||
naux = max(i.shape[0] for i in j3arr)
|
||||
print("n df fitting functions", naux)
|
||||
qph5['ao_two_e_ints'].attrs['df_num']=naux
|
||||
df_ao_tmp = np.zeros((nao,nao,naux,nkpt_pairs),dtype=np.complex128)
|
||||
with h5py.File(qph5path,'a') as qph5:
|
||||
qph5.create_group('ao_two_e_ints')
|
||||
qph5['ao_two_e_ints'].attrs['df_num']=naux
|
||||
|
||||
if print_ao_ints_df:
|
||||
with open('D.qp','w') as outfile:
|
||||
pass
|
||||
with open('D.qp','a') as outfile:
|
||||
for k,kpt_pair in enumerate(j3arr):
|
||||
for iaux,dfbasfunc in enumerate(kpt_pair):
|
||||
for i,i0 in enumerate(dfbasfunc):
|
||||
for j,v in enumerate(i0):
|
||||
if (abs(v) > bielec_int_threshold):
|
||||
outfile.write(stri4z(i+1,j+1,iaux+1,k+1,v.real,v.imag)+'\n')
|
||||
df_ao_tmp[i,j,iaux,k]=v
|
||||
print_df(j3arr,'D.qp',bielec_int_threshold)
|
||||
|
||||
df_ao_tmp = np.zeros((nao,nao,naux,nkpt_pairs),dtype=np.complex128)
|
||||
for i,di in enumerate(j3arr):
|
||||
df_ao_tmp[:,:,:di.shape[0],i] = np.transpose(di,(1,2,0))
|
||||
|
||||
qph5.create_dataset('ao_two_e_ints/df_ao_integrals_real',data=df_ao_tmp.real)
|
||||
qph5.create_dataset('ao_two_e_ints/df_ao_integrals_imag',data=df_ao_tmp.imag)
|
||||
#df_ao_old = df_pad_ref_test(j3arr,nao,naux,nkpt_pairs)
|
||||
#assert(abs(df_ao_tmp - df_ao_old).max() <= 1e-12)
|
||||
|
||||
with h5py.File(qph5path,'a') as qph5:
|
||||
qph5.create_dataset('ao_two_e_ints/df_ao_integrals_real',data=df_ao_tmp.real)
|
||||
qph5.create_dataset('ao_two_e_ints/df_ao_integrals_imag',data=df_ao_tmp.imag)
|
||||
|
||||
if print_mo_ints_df:
|
||||
kpair_list=[]
|
||||
for i in range(Nk):
|
||||
for j in range(Nk):
|
||||
if(i>=j):
|
||||
kpair_list.append((i,j,idx2_tri((i,j))))
|
||||
from itertools import product
|
||||
# WARNING: this is a generator, not a list; don't use it more than once
|
||||
kpair_list = ((i,j,idx2_tri((i,j))) for (i,j) in product(range(Nk),repeat=2) if (i>=j))
|
||||
j3mo = np.array([np.einsum('mij,ik,jl->mkl',j3arr[kij],mo_k[ki].conj(),mo_k[kj]) for ki,kj,kij in kpair_list])
|
||||
print_df(j3mo,'D.mo.qp',bielec_int_threshold)
|
||||
|
||||
df_mo_tmp = np.zeros((nmo,nmo,naux,nkpt_pairs),dtype=np.complex128)
|
||||
with open('D_mo.qp','w') as outfile:
|
||||
pass
|
||||
with open('D_mo.qp','a') as outfile:
|
||||
for k,kpt_pair in enumerate(j3mo):
|
||||
for iaux,dfbasfunc in enumerate(kpt_pair):
|
||||
for i,i0 in enumerate(dfbasfunc):
|
||||
for j,v in enumerate(i0):
|
||||
if (abs(v) > bielec_int_threshold):
|
||||
outfile.write(stri4z(i+1,j+1,iaux+1,k+1,v.real,v.imag)+'\n')
|
||||
df_mo_tmp[i,j,iaux,k]=v
|
||||
qph5.create_dataset('mo_two_e_ints/df_mo_integrals_real',data=df_mo_tmp.real)
|
||||
qph5.create_dataset('mo_two_e_ints/df_mo_integrals_imag',data=df_mo_tmp.imag)
|
||||
for i,di in enumerate(j3mo):
|
||||
df_mo_tmp[:,:,:di.shape[0],i] = np.transpose(di,(1,2,0))
|
||||
|
||||
#df_mo_old = df_pad_ref_test(j3mo,nmo,naux,nkpt_pairs)
|
||||
#assert(abs(df_mo_tmp - df_mo_old).max() <= 1e-12)
|
||||
|
||||
with h5py.File(qph5path,'a') as qph5:
|
||||
qph5.create_dataset('mo_two_e_ints/df_mo_integrals_real',data=df_mo_tmp.real)
|
||||
qph5.create_dataset('mo_two_e_ints/df_mo_integrals_imag',data=df_mo_tmp.imag)
|
||||
|
||||
if (print_ao_ints_bi):
|
||||
print_ao_bi(mf,kconserv,'W.qp',bielec_int_threshold)
|
||||
@ -835,7 +913,6 @@ def getj3ao(cell,mf, kpts, cas_idx=None, int_threshold = 1E-8):
|
||||
from pyscf.pbc import ao2mo
|
||||
from pyscf.pbc import tools
|
||||
from pyscf.pbc.gto import ecp
|
||||
from pyscf.data import nist
|
||||
import h5py
|
||||
import scipy
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user