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https://github.com/QuantumPackage/qp2.git
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converter fixes
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338f9ca2f8
commit
1e2a8455d3
@ -544,7 +544,7 @@ def df_ao_to_mo_new(j3ao,mo_coef):
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Nk = mo_coef.shape[0]
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Nk = mo_coef.shape[0]
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return np.array([
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return np.array([
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np.einsum('mji,ik,jl->mlk',j3ao[idx2_tri((ki,kj))],mo_coef[ki].conj(),mo_coef[kj])
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np.einsum('mji,ik,jl->mlk',j3ao[idx2_tri((ki,kj))],mo_coef[ki].conj(),mo_coef[kj])
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for ki,kj in product(range(Nk),repeat=2) if (ki>=kj)])
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for ki,kj in product(range(Nk),repeat=2) if (ki>=kj)],dtype=np.complex128)
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def df_ao_to_mo_test(j3ao,mo_coef):
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def df_ao_to_mo_test(j3ao,mo_coef):
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from itertools import product
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from itertools import product
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@ -693,13 +693,15 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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with h5py.File(qph5path,'a') as qph5:
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with h5py.File(qph5path,'a') as qph5:
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# k,mo,ao(,2)
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# k,mo,ao(,2)
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mo_coef_f = np.array(mo_k.transpose((0,2,1)),order='c')
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mo_coef_f = np.array(mo_k.transpose((0,2,1)),order='c',dtype=np.complex128)
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mo_coef_blocked=block_diag(*mo_k)
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mo_coef_blocked=block_diag(*mo_k)
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mo_coef_blocked_f = block_diag(*mo_coef_f)
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mo_coef_blocked_f = block_diag(*mo_coef_f)
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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_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_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_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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#qph5.create_dataset('mo_basis/mo_coef_kpts_imag',data=mo_k.imag)
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print(mo_coef_f.dtype)
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print(mo_coef_blocked_f.dtype)
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qph5.create_dataset('mo_basis/mo_coef_complex',data=mo_coef_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nao,2)))
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qph5.create_dataset('mo_basis/mo_coef_complex',data=mo_coef_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nao,2)))
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qph5.create_dataset('mo_basis/mo_coef_kpts',data=mo_coef_f.view(dtype=np.float64).reshape((Nk,nmo,nao,2)))
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qph5.create_dataset('mo_basis/mo_coef_kpts',data=mo_coef_f.view(dtype=np.float64).reshape((Nk,nmo,nao,2)))
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@ -723,9 +725,9 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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ovlp_ao_blocked=block_diag(*ovlp_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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ne_ao_blocked=block_diag(*ne_ao)
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kin_ao_f = np.array(kin_ao.transpose((0,2,1)),order='c')
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kin_ao_f = np.array(kin_ao.transpose((0,2,1)),order='c',dtype=np.complex128)
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ovlp_ao_f = np.array(ovlp_ao.transpose((0,2,1)),order='c')
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ovlp_ao_f = np.array(ovlp_ao.transpose((0,2,1)),order='c',dtype=np.complex128)
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ne_ao_f = np.array(ne_ao.transpose((0,2,1)),order='c')
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ne_ao_f = np.array(ne_ao.transpose((0,2,1)),order='c',dtype=np.complex128)
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kin_ao_blocked_f = block_diag(*kin_ao_f)
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kin_ao_blocked_f = block_diag(*kin_ao_f)
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ovlp_ao_blocked_f = block_diag(*ovlp_ao_f)
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ovlp_ao_blocked_f = block_diag(*ovlp_ao_f)
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@ -760,9 +762,9 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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ne_mo_blocked=block_diag(*ne_mo)
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ne_mo_blocked=block_diag(*ne_mo)
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with h5py.File(qph5path,'a') as qph5:
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with h5py.File(qph5path,'a') as qph5:
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kin_mo_f = np.array(kin_mo.transpose((0,2,1)),order='c')
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kin_mo_f = np.array(kin_mo.transpose((0,2,1)),order='c',dtype=np.complex128)
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ovlp_mo_f = np.array(ovlp_mo.transpose((0,2,1)),order='c')
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ovlp_mo_f = np.array(ovlp_mo.transpose((0,2,1)),order='c',dtype=np.complex128)
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ne_mo_f = np.array(ne_mo.transpose((0,2,1)),order='c')
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ne_mo_f = np.array(ne_mo.transpose((0,2,1)),order='c',dtype=np.complex128)
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kin_mo_blocked_f = block_diag(*kin_mo_f)
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kin_mo_blocked_f = block_diag(*kin_mo_f)
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ovlp_mo_blocked_f = block_diag(*ovlp_mo_f)
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ovlp_mo_blocked_f = block_diag(*ovlp_mo_f)
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@ -36,8 +36,8 @@ cell_info = obj(
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# tiling = [[ 1, -1, 1],
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# tiling = [[ 1, -1, 1],
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# [ 1, 1, -1],
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# [ 1, 1, -1],
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# [-1, 1, 1]],
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# [-1, 1, 1]],
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tiling = (2,2,2),
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tiling = (1,1,1),
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kgrid = (6,6,6),
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kgrid = (12,12,12),
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),
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),
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)
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)
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@ -196,11 +196,14 @@ for cell_type in cell_types:
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#jobparams['twistinfo']+='])\n'
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#jobparams['twistinfo']+='])\n'
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jobparams['twistinfo']+='# mapping from supercell to primitive cell k-points\n'
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jobparams['twistinfo']+='# mapping from supercell to primitive cell k-points\n'
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jobparams['twistinfo']+='mymap=array([\n'
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if kmap is None:
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if kmap is None:
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for i in range(len(s.kpoints)):
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nkpts = str(len(s.kpoints))
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jobparams['twistinfo']+=('['+str(i)+'],\n')
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jobparams['twistinfo']+='mymap=np.arange('+nkpts+').reshape(('+nkpts+',1))\n'
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#for i in range(len(s.kpoints)):
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# jobparams['twistinfo']+=('['+str(i)+'],\n')
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else:
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else:
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jobparams['twistinfo']+='mymap=array([\n'
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for kmapkey in kmap.sorted_keys():
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for kmapkey in kmap.sorted_keys():
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jobparams['twistinfo']+=(str(list(kmap[kmapkey]))+',\n')
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jobparams['twistinfo']+=(str(list(kmap[kmapkey]))+',\n')
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jobparams['twistinfo']+='])\n'
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jobparams['twistinfo']+='])\n'
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