pexsi_interface.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	pexsi_interface::cp_pexsi_options

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.
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.
subroutine, public	pexsi_interface::cp_pexsi_set_default_options (pexsi_options)
	...
integer(kind=c_intptr_t) function, public	pexsi_interface::cp_pexsi_plan_initialize (comm, numprocrow, numproccol, outputfileindex)
	...
subroutine, public	pexsi_interface::cp_pexsi_load_real_hs_matrix (plan, pexsi_options, nrows, nnz, nnzlocal, numcollocal, colptrlocal, rowindlocal, hnzvallocal, issidentity, snzvallocal)
	...
subroutine, public	pexsi_interface::cp_pexsi_dft_driver (plan, pexsi_options, numelectronexact, mupexsi, numelectronpexsi, mumininertia, mumaxinertia, numtotalinertiaiter, numtotalpexsiiter)
	...
subroutine, public	pexsi_interface::cp_pexsi_retrieve_real_dft_matrix (plan, dmnzvallocal, edmnzvallocal, fdmnzvallocal, totalenergyh, totalenergys, totalfreeenergy)
	...
subroutine, public	pexsi_interface::cp_pexsi_plan_finalize (plan)
	...