From 0e84533021b12f5d508b8f79cf2aa00aa7be1246 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Thu, 17 Dec 2020 09:39:45 -0500 Subject: [PATCH] fix hdf5 mo energies to reflect cas_idx --- src/utils_complex/MolPyscfToQPkpts.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils_complex/MolPyscfToQPkpts.py b/src/utils_complex/MolPyscfToQPkpts.py index 318408d9..ce6b3dbf 100644 --- a/src/utils_complex/MolPyscfToQPkpts.py +++ b/src/utils_complex/MolPyscfToQPkpts.py @@ -872,7 +872,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=loc_cell.lattice_vectors()) else: qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors()) - qph5.create_dataset('qmcpack/eigenval',(1,Nk*nmo),dtype="f8",data=mf.mo_energy) + qph5.create_dataset('qmcpack/eigenval',(1,Nk*nmo),dtype="f8",data=e_k) qph5.create_dataset('qmcpack/qmc_phase',data=phase.view(dtype=float)) return