qmcpack
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QMCPACK
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance p...
## Proposed changes For ALCF polaris Also address Clang warnings. Close #4181. There is one warning remaining but resolved in #4168 already. ## What type(s) of changes does this code...
**Describe the bug** ``` /home/yeluo/opt/qmcpack/src/Particle/ParticleIO/XMLParticleIO.cpp:277:15: warning: add explicit braces to avoid dangling else [-Wdangling-else] app_debug()
Please review the [developer documentation](https://github.com/QMCPACK/qmcpack/wiki/Development-workflow) on the wiki of this project that contains help and requirements. ## Proposed changes Part of #3712, this adds a unit test for DiracDeterminantBatched for...
When input file contains `cuspInfo="ethanol_updet.cuspInfo.xml"` but the file doesn't exist, the current code ignores this entry completely and generates a new file "sposet_name+`cuspInfo.xml`". To me this is a surprising behavior....
## Proposed changes - Refactor ProjectData class to meet coding standards - Add `is_complex` static variable for start migration from compile-time `QMC_COMPLEX` - Add unit test Related to #4099 ##...
## Proposed changes Closes #4179 The old code behavior: if the file with file name from cuspInfo doesn't exist or invalid, create a new file with default filename in the...
## Proposed changes Add OptimizableObject as a base class for classes directly owning variational parameters. No more as base class of WFC/SPOSet. Following this API design. https://github.com/ye-luo/qmcpack/wiki/Optimization-API-changes ## What type(s)...
**Describe the bug** ``` $ grep -R EXCITED |grep -v "DET\|MD\|MSD" diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "totenergy" "-21.117471 0.007937") diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "kinetic" "20.070595 0.043211") diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "potential" "-41.188066 0.044583") diamondC_2x1x1_pp/CMakeLists.txt:list(APPEND DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.453806...
## Proposed changes fixes failing RMG converter tests ## What type(s) of changes does this code introduce? _Delete the items that do not apply_ - Bugfix ### Does this introduce...
## Proposed changes This is the remainder of the changes originally proposed in #4061 . This PR allows the wave function parameters optimized by the linear method to be filtered...
