From 1e2a8455d324357a74d251939ea081332be5bfda Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Thu, 2 Apr 2020 10:04:54 -0500 Subject: [PATCH] converter fixes --- src/utils_complex/MolPyscfToQPkpts.py | 18 ++++++++++-------- src/utils_complex/generate_pyscf_twists.py | 15 +++++++++------ 2 files changed, 19 insertions(+), 14 deletions(-) diff --git a/src/utils_complex/MolPyscfToQPkpts.py b/src/utils_complex/MolPyscfToQPkpts.py index 78d94999..b7fddf5b 100644 --- a/src/utils_complex/MolPyscfToQPkpts.py +++ b/src/utils_complex/MolPyscfToQPkpts.py @@ -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) diff --git a/src/utils_complex/generate_pyscf_twists.py b/src/utils_complex/generate_pyscf_twists.py index 4d1495d7..f6f9be95 100644 --- a/src/utils_complex/generate_pyscf_twists.py +++ b/src/utils_complex/generate_pyscf_twists.py @@ -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)