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qp2
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converter fixes

This commit is contained in:
Kevin Gasperich 2020-04-02 10:04:54 -05:00
parent 338f9ca2f8
commit 1e2a8455d3
2 changed files with 19 additions and 14 deletions
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18
src/utils_complex/MolPyscfToQPkpts.py
View File

@ -544,7 +544,7 @@ def df_ao_to_mo_new(j3ao,mo_coef):
Nk = mo_coef.shape[0]
return np.array([
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):
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:
# 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_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_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_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_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)
ne_ao_blocked=block_diag(*ne_ao)
kin_ao_f = np.array(kin_ao.transpose((0,2,1)),order='c')
ovlp_ao_f = np.array(ovlp_ao.transpose((0,2,1)),order='c')
ne_ao_f = np.array(ne_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',dtype=np.complex128)
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)
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)
with h5py.File(qph5path,'a') as qph5:
kin_mo_f = np.array(kin_mo.transpose((0,2,1)),order='c')
ovlp_mo_f = np.array(ovlp_mo.transpose((0,2,1)),order='c')
ne_mo_f = np.array(ne_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',dtype=np.complex128)
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)
ovlp_mo_blocked_f = block_diag(*ovlp_mo_f)

15
src/utils_complex/generate_pyscf_twists.py
View File

@ -36,8 +36,8 @@ cell_info = obj(
# tiling = [[ 1, -1, 1],
# [ 1, 1, -1],
# [-1, 1, 1]],
tiling = (2,2,2),
kgrid = (6,6,6),
tiling = (1,1,1),
kgrid = (12,12,12),
),
)
@ -196,14 +196,17 @@ for cell_type in cell_types:
#jobparams['twistinfo']+='])\n'
jobparams['twistinfo']+='# mapping from supercell to primitive cell k-points\n'
jobparams['twistinfo']+='mymap=array([\n'
if kmap is None:
for i in range(len(s.kpoints)):
jobparams['twistinfo']+=('['+str(i)+'],\n')
nkpts = str(len(s.kpoints))
jobparams['twistinfo']+='mymap=np.arange('+nkpts+').reshape(('+nkpts+',1))\n'
#for i in range(len(s.kpoints)):
# jobparams['twistinfo']+=('['+str(i)+'],\n')
else:
jobparams['twistinfo']+='mymap=array([\n'
for kmapkey in kmap.sorted_keys():
jobparams['twistinfo']+=(str(list(kmap[kmapkey]))+',\n')
jobparams['twistinfo']+='])\n'
jobparams['twistinfo']+='])\n'
print ('mapping from supercell to primitive cell k-points')
if kmap is not None:
print (kmap)