mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-08 12:04:44 +02:00
converter fixes
This commit is contained in:
parent
338f9ca2f8
commit
1e2a8455d3
@ -544,7 +544,7 @@ def df_ao_to_mo_new(j3ao,mo_coef):
|
|||||||
Nk = mo_coef.shape[0]
|
Nk = mo_coef.shape[0]
|
||||||
return np.array([
|
return np.array([
|
||||||
np.einsum('mji,ik,jl->mlk',j3ao[idx2_tri((ki,kj))],mo_coef[ki].conj(),mo_coef[kj])
|
np.einsum('mji,ik,jl->mlk',j3ao[idx2_tri((ki,kj))],mo_coef[ki].conj(),mo_coef[kj])
|
||||||
for ki,kj in product(range(Nk),repeat=2) if (ki>=kj)])
|
for ki,kj in product(range(Nk),repeat=2) if (ki>=kj)],dtype=np.complex128)
|
||||||
|
|
||||||
def df_ao_to_mo_test(j3ao,mo_coef):
|
def df_ao_to_mo_test(j3ao,mo_coef):
|
||||||
from itertools import product
|
from itertools import product
|
||||||
@ -693,13 +693,15 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
|
|||||||
|
|
||||||
with h5py.File(qph5path,'a') as qph5:
|
with h5py.File(qph5path,'a') as qph5:
|
||||||
# k,mo,ao(,2)
|
# k,mo,ao(,2)
|
||||||
mo_coef_f = np.array(mo_k.transpose((0,2,1)),order='c')
|
mo_coef_f = np.array(mo_k.transpose((0,2,1)),order='c',dtype=np.complex128)
|
||||||
mo_coef_blocked=block_diag(*mo_k)
|
mo_coef_blocked=block_diag(*mo_k)
|
||||||
mo_coef_blocked_f = block_diag(*mo_coef_f)
|
mo_coef_blocked_f = block_diag(*mo_coef_f)
|
||||||
#qph5.create_dataset('mo_basis/mo_coef_real',data=mo_coef_blocked.real)
|
#qph5.create_dataset('mo_basis/mo_coef_real',data=mo_coef_blocked.real)
|
||||||
#qph5.create_dataset('mo_basis/mo_coef_imag',data=mo_coef_blocked.imag)
|
#qph5.create_dataset('mo_basis/mo_coef_imag',data=mo_coef_blocked.imag)
|
||||||
#qph5.create_dataset('mo_basis/mo_coef_kpts_real',data=mo_k.real)
|
#qph5.create_dataset('mo_basis/mo_coef_kpts_real',data=mo_k.real)
|
||||||
#qph5.create_dataset('mo_basis/mo_coef_kpts_imag',data=mo_k.imag)
|
#qph5.create_dataset('mo_basis/mo_coef_kpts_imag',data=mo_k.imag)
|
||||||
|
print(mo_coef_f.dtype)
|
||||||
|
print(mo_coef_blocked_f.dtype)
|
||||||
qph5.create_dataset('mo_basis/mo_coef_complex',data=mo_coef_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nao,2)))
|
qph5.create_dataset('mo_basis/mo_coef_complex',data=mo_coef_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nao,2)))
|
||||||
qph5.create_dataset('mo_basis/mo_coef_kpts',data=mo_coef_f.view(dtype=np.float64).reshape((Nk,nmo,nao,2)))
|
qph5.create_dataset('mo_basis/mo_coef_kpts',data=mo_coef_f.view(dtype=np.float64).reshape((Nk,nmo,nao,2)))
|
||||||
|
|
||||||
@ -723,9 +725,9 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
|
|||||||
ovlp_ao_blocked=block_diag(*ovlp_ao)
|
ovlp_ao_blocked=block_diag(*ovlp_ao)
|
||||||
ne_ao_blocked=block_diag(*ne_ao)
|
ne_ao_blocked=block_diag(*ne_ao)
|
||||||
|
|
||||||
kin_ao_f = np.array(kin_ao.transpose((0,2,1)),order='c')
|
kin_ao_f = np.array(kin_ao.transpose((0,2,1)),order='c',dtype=np.complex128)
|
||||||
ovlp_ao_f = np.array(ovlp_ao.transpose((0,2,1)),order='c')
|
ovlp_ao_f = np.array(ovlp_ao.transpose((0,2,1)),order='c',dtype=np.complex128)
|
||||||
ne_ao_f = np.array(ne_ao.transpose((0,2,1)),order='c')
|
ne_ao_f = np.array(ne_ao.transpose((0,2,1)),order='c',dtype=np.complex128)
|
||||||
|
|
||||||
kin_ao_blocked_f = block_diag(*kin_ao_f)
|
kin_ao_blocked_f = block_diag(*kin_ao_f)
|
||||||
ovlp_ao_blocked_f = block_diag(*ovlp_ao_f)
|
ovlp_ao_blocked_f = block_diag(*ovlp_ao_f)
|
||||||
@ -760,9 +762,9 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
|
|||||||
ne_mo_blocked=block_diag(*ne_mo)
|
ne_mo_blocked=block_diag(*ne_mo)
|
||||||
|
|
||||||
with h5py.File(qph5path,'a') as qph5:
|
with h5py.File(qph5path,'a') as qph5:
|
||||||
kin_mo_f = np.array(kin_mo.transpose((0,2,1)),order='c')
|
kin_mo_f = np.array(kin_mo.transpose((0,2,1)),order='c',dtype=np.complex128)
|
||||||
ovlp_mo_f = np.array(ovlp_mo.transpose((0,2,1)),order='c')
|
ovlp_mo_f = np.array(ovlp_mo.transpose((0,2,1)),order='c',dtype=np.complex128)
|
||||||
ne_mo_f = np.array(ne_mo.transpose((0,2,1)),order='c')
|
ne_mo_f = np.array(ne_mo.transpose((0,2,1)),order='c',dtype=np.complex128)
|
||||||
|
|
||||||
kin_mo_blocked_f = block_diag(*kin_mo_f)
|
kin_mo_blocked_f = block_diag(*kin_mo_f)
|
||||||
ovlp_mo_blocked_f = block_diag(*ovlp_mo_f)
|
ovlp_mo_blocked_f = block_diag(*ovlp_mo_f)
|
||||||
|
@ -36,8 +36,8 @@ cell_info = obj(
|
|||||||
# tiling = [[ 1, -1, 1],
|
# tiling = [[ 1, -1, 1],
|
||||||
# [ 1, 1, -1],
|
# [ 1, 1, -1],
|
||||||
# [-1, 1, 1]],
|
# [-1, 1, 1]],
|
||||||
tiling = (2,2,2),
|
tiling = (1,1,1),
|
||||||
kgrid = (6,6,6),
|
kgrid = (12,12,12),
|
||||||
),
|
),
|
||||||
)
|
)
|
||||||
|
|
||||||
@ -196,11 +196,14 @@ for cell_type in cell_types:
|
|||||||
#jobparams['twistinfo']+='])\n'
|
#jobparams['twistinfo']+='])\n'
|
||||||
|
|
||||||
jobparams['twistinfo']+='# mapping from supercell to primitive cell k-points\n'
|
jobparams['twistinfo']+='# mapping from supercell to primitive cell k-points\n'
|
||||||
jobparams['twistinfo']+='mymap=array([\n'
|
|
||||||
if kmap is None:
|
if kmap is None:
|
||||||
for i in range(len(s.kpoints)):
|
nkpts = str(len(s.kpoints))
|
||||||
jobparams['twistinfo']+=('['+str(i)+'],\n')
|
jobparams['twistinfo']+='mymap=np.arange('+nkpts+').reshape(('+nkpts+',1))\n'
|
||||||
|
#for i in range(len(s.kpoints)):
|
||||||
|
# jobparams['twistinfo']+=('['+str(i)+'],\n')
|
||||||
else:
|
else:
|
||||||
|
jobparams['twistinfo']+='mymap=array([\n'
|
||||||
for kmapkey in kmap.sorted_keys():
|
for kmapkey in kmap.sorted_keys():
|
||||||
jobparams['twistinfo']+=(str(list(kmap[kmapkey]))+',\n')
|
jobparams['twistinfo']+=(str(list(kmap[kmapkey]))+',\n')
|
||||||
jobparams['twistinfo']+='])\n'
|
jobparams['twistinfo']+='])\n'
|
||||||
|
Loading…
Reference in New Issue
Block a user