diff --git a/src/QMCWaveFunctions/RotatedSPOs.cpp b/src/QMCWaveFunctions/RotatedSPOs.cpp index d82fa6952..3f8144437 100644 --- a/src/QMCWaveFunctions/RotatedSPOs.cpp +++ b/src/QMCWaveFunctions/RotatedSPOs.cpp @@ -2,10 +2,11 @@ //// This file is distributed under the University of Illinois/NCSA Open Source License. //// See LICENSE file in top directory for details. //// -//// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +//// Copyright (c) QMCPACK developers. //// //// File developed by: Sergio D. Pineda Flores, sergio_pinedaflores@berkeley.edu, University of California, Berkeley //// Eric Neuscamman, eneuscamman@berkeley.edu, University of California, Berkeley +//// Ye Luo, yeluo@anl.gov, Argonne National Laboratory //// //// File created by: Sergio D. Pineda Flores, sergio_pinedaflores@berkeley.edu, University of California, Berkeley //////////////////////////////////////////////////////////////////////////////////////// diff --git a/src/QMCWaveFunctions/RotatedSPOs.h b/src/QMCWaveFunctions/RotatedSPOs.h index 9cf4695dd..87fb7f530 100644 --- a/src/QMCWaveFunctions/RotatedSPOs.h +++ b/src/QMCWaveFunctions/RotatedSPOs.h @@ -2,10 +2,11 @@ //// This file is distributed under the University of Illinois/NCSA Open Source License. //// See LICENSE file in top directory for details. //// -//// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +//// Copyright (c) QMCPACK developers. //// //// File developed by: Sergio D. Pineda Flores, sergio_pinedaflores@berkeley.edu, University of California, Berkeley //// Eric Neuscamman, eneuscamman@berkeley.edu, University of California, Berkeley +//// Ye Luo, yeluo@anl.gov, Argonne National Laboratory //// //// File created by: Sergio D. Pineda Flores, sergio_pinedaflores@berkeley.edu, University of California, Berkeley //////////////////////////////////////////////////////////////////////////////////////// diff --git a/tests/molecules/H2_ae/h2.wfn.xml b/tests/molecules/H2_ae/h2.wfn.xml index 82539b71b..81278cb4c 100644 --- a/tests/molecules/H2_ae/h2.wfn.xml +++ b/tests/molecules/H2_ae/h2.wfn.xml @@ -34,18 +34,9 @@ - - - - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - - - - - - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - - + + + diff --git a/tests/molecules/H4_ae/CMakeLists.txt b/tests/molecules/H4_ae/CMakeLists.txt index 1c05f32a8..dd7176924 100644 --- a/tests/molecules/H4_ae/CMakeLists.txt +++ b/tests/molecules/H4_ae/CMakeLists.txt @@ -84,6 +84,15 @@ IF (NOT QMC_CUDA) # LIST(APPEND H4_ORB_OPT_SCALARS "totenergy" "-2.0889 0.001") # total energy + QMC_RUN_AND_CHECK(short-H4-RHF-orb-opt + "${CMAKE_SOURCE_DIR}/tests/molecules/H4_ae" + H4 + H4_RHF_orb_opt.xml + 16 1 + ${MP_SUCCESS} + 14 H4_ORB_OPT_SCALARS # Final VMC step + TRUE) + QMC_RUN_AND_CHECK(short-H4-orb-opt "${CMAKE_SOURCE_DIR}/tests/molecules/H4_ae" H4 @@ -93,11 +102,11 @@ IF (NOT QMC_CUDA) 14 H4_ORB_OPT_SCALARS # Final VMC step TRUE) - QMC_RUN_AND_CHECK(short-H4-UHF-orb-opt + QMC_RUN_AND_CHECK(short-H4-orb-opt "${CMAKE_SOURCE_DIR}/tests/molecules/H4_ae" H4 - H4_UHF_orb_opt.xml - 16 1 + H4_orb_opt.xml + 1 16 ${MP_SUCCESS} 14 H4_ORB_OPT_SCALARS # Final VMC step TRUE) diff --git a/tests/molecules/H4_ae/H4.wfs_2.xml b/tests/molecules/H4_ae/H4.wfs_2.xml index 6da53f596..1d7d6c675 100644 --- a/tests/molecules/H4_ae/H4.wfs_2.xml +++ b/tests/molecules/H4_ae/H4.wfs_2.xml @@ -12,7 +12,19 @@ - + + + + 5.04668000000000e-01 4.50114000000000e-01 3.58423000000000e-01 1.26449000000000e-01 + -2.40452000000000e-01 -3.20413000000000e-01 4.66777000000000e-01 7.03549000000000e-01 + 8.80080000000000e-02 -5.04842000000000e-01 8.07522000000000e-01 -7.19301000000000e-01 + 1.03323500000000e+00 -8.77213000000000e-01 -3.90492000000000e-01 2.12318000000000e-01 + + + 0.2 0.0 0.0 0.0 + + + 5.04668000000000e-01 4.50114000000000e-01 3.58423000000000e-01 1.26449000000000e-01 @@ -25,8 +37,8 @@ - - + + diff --git a/tests/molecules/H4_ae/H4.wfs_2_UHF.xml b/tests/molecules/H4_ae/H4.wfs_2_RHF.xml similarity index 75% rename from tests/molecules/H4_ae/H4.wfs_2_UHF.xml rename to tests/molecules/H4_ae/H4.wfs_2_RHF.xml index 1d7d6c675..6da53f596 100644 --- a/tests/molecules/H4_ae/H4.wfs_2_UHF.xml +++ b/tests/molecules/H4_ae/H4.wfs_2_RHF.xml @@ -12,19 +12,7 @@ - - - - 5.04668000000000e-01 4.50114000000000e-01 3.58423000000000e-01 1.26449000000000e-01 - -2.40452000000000e-01 -3.20413000000000e-01 4.66777000000000e-01 7.03549000000000e-01 - 8.80080000000000e-02 -5.04842000000000e-01 8.07522000000000e-01 -7.19301000000000e-01 - 1.03323500000000e+00 -8.77213000000000e-01 -3.90492000000000e-01 2.12318000000000e-01 - - - 0.2 0.0 0.0 0.0 - - - + 5.04668000000000e-01 4.50114000000000e-01 3.58423000000000e-01 1.26449000000000e-01 @@ -37,8 +25,8 @@ - - + + diff --git a/tests/molecules/H4_ae/H4_UHF_orb_opt.xml b/tests/molecules/H4_ae/H4_RHF_orb_opt.xml similarity index 97% rename from tests/molecules/H4_ae/H4_UHF_orb_opt.xml rename to tests/molecules/H4_ae/H4_RHF_orb_opt.xml index 27522a640..63f5564b0 100644 --- a/tests/molecules/H4_ae/H4_UHF_orb_opt.xml +++ b/tests/molecules/H4_ae/H4_RHF_orb_opt.xml @@ -4,7 +4,7 @@ - +