(git:58e3e09)
pexsi_interface.F File Reference

Go to the source code of this file.

Modules

module  pexsi_interface
 Interface to the PEXSI library, providing wrappers for all PEXSI routines that are called inside CP2K. Requires PEXSI version 0.10.x.
 

Functions/Subroutines

subroutine, public pexsi_interface::cp_pexsi_set_options (pexsi_options, temperature, gap, deltaE, numPole, isInertiaCount, maxPEXSIIter, muMin0, muMax0, mu0, muInertiaTolerance, muInertiaExpansion, muPEXSISafeGuard, numElectronPEXSITolerance, matrixType, isSymbolicFactorize, ordering, rowOrdering, npSymbFact, verbosity)
 Set PEXSI internal options. More...
 
subroutine, public pexsi_interface::cp_pexsi_get_options (pexsi_options, temperature, gap, deltaE, numPole, isInertiaCount, maxPEXSIIter, muMin0, muMax0, mu0, muInertiaTolerance, muInertiaExpansion, muPEXSISafeGuard, numElectronPEXSITolerance, matrixType, isSymbolicFactorize, ordering, rowOrdering, npSymbFact, verbosity)
 Access PEXSI internal options. More...
 
subroutine, public pexsi_interface::cp_pexsi_set_default_options (pexsi_options)
 ... More...
 
integer(kind=c_intptr_t) function, public pexsi_interface::cp_pexsi_plan_initialize (comm, numProcRow, numProcCol, outputFileIndex)
 ... More...
 
subroutine, public pexsi_interface::cp_pexsi_load_real_hs_matrix (plan, pexsi_options, nrows, nnz, nnzLocal, numColLocal, colptrLocal, rowindLocal, HnzvalLocal, isSIdentity, SnzvalLocal)
 ... More...
 
subroutine, public pexsi_interface::cp_pexsi_dft_driver (plan, pexsi_options, numElectronExact, muPEXSI, numElectronPEXSI, muMinInertia, muMaxInertia, numTotalInertiaIter, numTotalPEXSIIter)
 ... More...
 
subroutine, public pexsi_interface::cp_pexsi_retrieve_real_dft_matrix (plan, DMnzvalLocal, EDMnzvalLocal, FDMnzvalLocal, totalEnergyH, totalEnergyS, totalFreeEnergy)
 ... More...
 
subroutine, public pexsi_interface::cp_pexsi_plan_finalize (plan)
 ... More...