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idx perm fix

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This commit is contained in:
Kevin Gasperich 2022-10-05 15:54:29 -05:00
parent 7486367048
commit 914ef54417
1 changed files with 13 additions and 3 deletions
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16
bin/qp_convert_h5_to_ezfio
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@ -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):