From 8a975bc95c1b43202ae0216770c118e5167b4220 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Tue, 15 Sep 2020 15:45:45 -0500 Subject: [PATCH] Update qp_convert_h5_to_ezfio add cart flag for qmc --- bin/qp_convert_h5_to_ezfio | 1 + 1 file changed, 1 insertion(+) diff --git a/bin/qp_convert_h5_to_ezfio b/bin/qp_convert_h5_to_ezfio index 5aeb4a4b..86c1eb3a 100755 --- a/bin/qp_convert_h5_to_ezfio +++ b/bin/qp_convert_h5_to_ezfio @@ -286,6 +286,7 @@ def convert_kpts(filename,qph5path,qmcpack=True): ezfio.set_qmcpack_qmc_expo(qph5['qmcpack/qmc_expo'][()].tolist()) ezfio.set_qmcpack_qmc_pbc(qph5['qmcpack'].attrs['PBC']) + ezfio.set_qmcpack_qmc_cart(qph5['qmcpack'].attrs['cart']) ezfio.set_qmcpack_supertwist(qph5['qmcpack/Super_Twist'][()].tolist()) ezfio.set_qmcpack_latticevectors(qph5['qmcpack/LatticeVectors'][()].tolist()) ezfio.set_qmcpack_qmc_mo_energy(qph5['qmcpack/eigenval'][()].tolist())