Table of contents
- Table of contents
- Compilation notes
CC section handles parameters for coupled cluster (CC) calculations. This is a required section for coupled cluster jobs. Currently, only two-component wavefunctions (GHF/X2CHF) with the singles and doubles approximation are implemented.
To run a GHF/X2C-CCSD calculation,
Job = CC must be specified in the
[QM] section and
ALG = INCORE must be set in the
To use CC code, ChronusQ must be compiled with TiledArray.1 Currently, only the GCC compiler with MPICH is tested. There is a known issue trying to use the Intel compilers - work is underway to resolve this issue. If you have all the prerequisites, the following commands show how to compile ChronusQ with TiledArray.
git clone https://urania.chem.washington.edu/chronusq/chronusq_public.git mkdir chronusq_public/build && cd chronusq_public/build cmake \ -DCMAKE_CXX_FLAGS="-O3" \ -DCQ_ENABLE_MPI=ON \ -DCQ_ENABLE_TA=ON \ -DCMAKE_CXX_COMPILER=mpicxx \ -DCMAKE_C_COMPILER=mpicc \ -DCMAKE_Fortran_COMPILER=mpif90 \ -DCMAKE_BUILD_TYPE=Release \ .. make -j 12
If you need to point to a particular ScaLAPACK library, use the CMake variable
CQ_SCALAPACK_LIBRARIES to point to the particular library file you wish to use. (e.g.
||String||A specific Coupled-cluster method||
||Bool||Use DIIS in CC iterations or not||
||Integer||Number of DIIS vectors kept||
||Double precision float||Criterion of energy convergence in CC iterations||
||Double precision float||Criterion of amplitude convergence in CC iterations||
||Integer||Maximum number of CC iterations||
ChronusQ currently only supports coupled cluster singles and doubles (
[QM] Reference = GHF Job = CC [CC] Type = CCSD [INTS] Alg = INCORE
[QM] Reference = X2CHF Job = CC [CC] Type = CCSD [INTS] Alg = INCORE
"TiledArray: A general-purpose scalable block-sparse tensor framework", Justus A. Calvin and Edward F. Valeev, https://github.com/valeevgroup/tiledarray