diff --git a/bin/qp_convert_h5_to_ezfio b/bin/qp_convert_h5_to_ezfio index 4bee742f..ad5c4dbe 100755 --- a/bin/qp_convert_h5_to_ezfio +++ b/bin/qp_convert_h5_to_ezfio @@ -613,14 +613,23 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True): # B = LQ0[ks].conj() # W = np.einsum('prn,sqn->pqrs',A,B) # 5 + #if Qneg: + # A = LQ0[kr].transpose((1,0,2)).conj() + # B = LQ0[kq].transpose((1,0,2)) + # W = np.einsum('prn,qsn->pqrs',A,B) + #else: + # A = LQ0[kp] + # B = LQ0[ks].conj() + # W = np.einsum('prn,qsn->pqrs',A,B) + # 6 if Qneg: A = LQ0[kr].transpose((1,0,2)).conj() B = LQ0[kq].transpose((1,0,2)) - W = np.einsum('prn,qsn->pqrs',A,B) + W = np.einsum('prn,sqn->pqrs',A,B) else: A = LQ0[kp] B = LQ0[ks].conj() - W = np.einsum('prn,qsn->pqrs',A,B) + W = np.einsum('prn,sqn->pqrs',A,B) p0 = kp*ao_num_per_kpt r0 = kr*ao_num_per_kpt q0 = kq*ao_num_per_kpt @@ -630,7 +639,8 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True): for ir in range(ao_num_per_kpt): for i_s in range(ao_num_per_kpt): v = W[ip,iq,ir,i_s] - print(f'{p0+ip:5d} {q0+iq:5d} {r0+ir:5d} {s0+i_s:5d} {v.real:25.15E} {v.imag:25.15E}') + #print(f'{p0+ip:5d} {q0+iq:5d} {r0+ir:5d} {s0+i_s:5d} {v.real:25.15E} {v.imag:25.15E}') + print(f'{p0+ip:5d} {r0+ir:5d} {q0+iq:5d} {s0+i_s:5d} {v.real:25.15E} {v.imag:25.15E}') Wfull[p0:p0+ao_num_per_kpt,q0:q0+ao_num_per_kpt,r0:r0+ao_num_per_kpt,s0:s0+ao_num_per_kpt] = W.copy() H1 = np.zeros((ao_num_tot, ao_num_tot), dtype=np.complex128) for Qi in range(kpt_num):