From 273ecb0e7e798d8ee31023ec7576abbe44544ebb Mon Sep 17 00:00:00 2001 From: Anouar Benali Date: Sat, 2 Oct 2021 23:57:51 -0500 Subject: [PATCH 1/2] Change default behavior of convert4qmc: Will only generate inputs with Jastrows unless -nojastrow is specified, then only inputs with no jastrow will be generated --- src/QMCTools/convert4qmc.cpp | 16 +--------------- 1 file changed, 1 insertion(+), 15 deletions(-) diff --git a/src/QMCTools/convert4qmc.cpp b/src/QMCTools/convert4qmc.cpp index ae8aa93315..070f1fc46d 100644 --- a/src/QMCTools/convert4qmc.cpp +++ b/src/QMCTools/convert4qmc.cpp @@ -302,21 +302,7 @@ int main(int argc, char** argv) } else { - parser->addJastrow = false; - jastrow = "noj"; - parser->WFS_name = jastrow; - if (parser->PBC) - { - std::cout << "Generating Inputs for Supertwist with coordinates:" << parser->STwist_Coord[0] << " " - << parser->STwist_Coord[1] << " " << parser->STwist_Coord[2] << std::endl; - parser->dumpPBC(psi_tag, ion_tag); - } - else - parser->dump(psi_tag, ion_tag); - parser->dumpStdInput(psi_tag, ion_tag); - - parser->addJastrow = true; - jastrow = "j"; + parser->addJastrow = addJastrow; parser->WFS_name = jastrow; if (parser->PBC) { From 2318723de264f982be4159ba12bee8eb07c76d80 Mon Sep 17 00:00:00 2001 From: Anouar Benali Date: Sun, 3 Oct 2021 01:09:41 -0500 Subject: [PATCH 2/2] fixing passing an hdf5 file without the -orbitals tag. closing bug # #3503 --- src/QMCTools/convert4qmc.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/QMCTools/convert4qmc.cpp b/src/QMCTools/convert4qmc.cpp index 070f1fc46d..ea89321251 100644 --- a/src/QMCTools/convert4qmc.cpp +++ b/src/QMCTools/convert4qmc.cpp @@ -219,6 +219,7 @@ int main(int argc, char** argv) { WARNMSG("Creating LCAOHDFParser") parser = std::make_unique(argc, argv); + h5 = true; } else if (ext == "out") {