From 344137bbf552424c1b4db29b00e11d1d2a8127d3 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Fri, 6 May 2022 16:22:34 -0500 Subject: [PATCH] save kpts --- src/utils_complex/MolPyscfToQPkpts.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/utils_complex/MolPyscfToQPkpts.py b/src/utils_complex/MolPyscfToQPkpts.py index 45e9644a..c4732507 100644 --- a/src/utils_complex/MolPyscfToQPkpts.py +++ b/src/utils_complex/MolPyscfToQPkpts.py @@ -855,6 +855,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, with h5py.File(qph5path,'a') as qph5: kcon_f_phys = np.array(kconserv.transpose((1,2,0)),order='c') qph5.create_dataset('nuclei/kconserv',data=kcon_f_phys+1) + qph5.create_dataset('nuclei/kpts',data=kpts) if print_debug: print_kcon_chem_to_phys(kconserv,'K.qp')