Andreas Goetz
Andreas Goetz
Add LAPACK to QUICK. Should get compiled if the user does not have system LAPACK or MKL installed.
Use of the difference density matrix to compute a difference Fock operator is currently disabled by default. It can be switched on e.g. in the second SCF cycle by setting...
It looks like currently the library names and install location differs between the legacy build and CMake build. This should be made consistent. E.g. the legacy build creates `$installdir/lib/$buildtype` directories...
This is `quick-cmake/QUICKCudaConfig.cmake`. We should - Update to match compute capabilities and CUDA Toolkit versions supported in Amber's `cmake/CudaConfig.cmake`. - This includes enabling toolkit 11.1 and SM 8.0 (Ampere) -...
The current build system is based on the CMake build system in Amber. It should be simplified and made independent of Amber. Following points need improvement - Remove cmake code...
Ghost atoms should only carry basis functions (and in case of DFT xc quadrature grid points) but not ECPs. Psi4 does not remove the ECP. Tested for Psi4 Version 1.4a2.dev839+e273d32...
Support reading as many elements as are defined in quick_constants_module. These are 92 elements. We do not have ECPs so there are not really any basis sets that we can...
Use of `mpif.h` is deprecated. Replace ``` implicit none include 'mpif.h' ``` with ``` use mpi_f08 implicit none ``` See https://www.mpi-forum.org/docs/mpi-3.1/mpi31-report/node408.htm
Currently the gradient is printed in a single column and there is a typo, VARIABLES is missing an A. ``` ANALYTICAL GRADIENT: ------------------------ VARIBLES NEW_GRAD ------------------------ 1X -0.0066581453 1Y -0.0235117742...
In general the DIIS based SCF convergence with SAD guess implemented in QUICK works well and is efficient. In some rare instances of specific combinations of molecules and basis sets...