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testing
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@ -377,14 +377,16 @@ def print_kpts_unblocked_upper(ints_k,outfilename,thresh):
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def get_kin_ao(mf):
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nao = mf.cell.nao_nr()
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nao = mf.cell.nao_nr(cart=True)
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Nk = len(mf.kpts)
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return np.reshape(mf.cell.pbc_intor('int1e_kin',1,1,kpts=mf.kpts),(Nk,nao,nao))
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return np.reshape(mf.cell.pbc_intor('int1e_kin_cart',1,1,kpts=mf.kpts),(Nk,nao,nao))
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def get_ovlp_ao(mf):
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nao = mf.cell.nao_nr()
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nao = mf.cell.nao_nr(cart=True)
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Nk = len(mf.kpts)
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return np.reshape(mf.get_ovlp(cell=mf.cell,kpts=mf.kpts),(Nk,nao,nao))
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if mf.cell.cart:
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return np.reshape(mf.cell.pbc_intor('int1e_ovlp_cart',1,1,kpts=mf.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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@ -607,7 +609,14 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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qph5['pseudo'].attrs['do_pseudo']=False
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qph5.create_group('PBC_DATA')
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mo_coeff = mf.mo_coeff
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if mf.cell.cart:
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mo_coeff = mf.mo_coeff.copy()
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else:
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# normalized can be one of ['all','sp',None]
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# we can either normalize here or after qp
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c2s = mf.cell.cart2sph_coeff(normalized='sp')
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mo_coeff = list(map(lambda x: np.dot(c2s,x),mf.mo_coeff))
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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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@ -678,7 +687,12 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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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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#if cell.cart:
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# nfuncmax = ((l+1)*(l+2))//2
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#else:
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# nfuncmax = 2*l+1
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for ic in range(nctr): # sets of contraction coeffs
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#for nfunc in range(nfuncmax):
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for nfunc in range(((l+1)*(l+2))//2): # always use cart for qp ao basis?
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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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