SLEPCDavidsonDiagonalizer_module.F90

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! Copyright 2019
!
! For a comprehensive list of the developers that contributed to these codes
! see the UK-AMOR website.
!
! This file is part of UKRmol-in (UKRmol+ suite).
!
!     UKRmol-in is free software: you can redistribute it and/or modify
!     it under the terms of the GNU General Public License as published by
!     the Free Software Foundation, either version 3 of the License, or
!     (at your option) any later version.
!
!     UKRmol-in is distributed in the hope that it will be useful,
!     but WITHOUT ANY WARRANTY; without even the implied warranty of
!     MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
!     GNU General Public License for more details.
!
!     You should have received a copy of the GNU General Public License
!     along with  UKRmol-in (in source/COPYING). Alternatively, you can also visit
!     <https://www.gnu.org/licenses/>.
 
module slepcdavidsondiagonalizer_module
 
    use const_gbl,                only: stdout
    use slepcdiagonalizer_module, only: slepcdiagonalizer
    use slepceps
 
    implicit none
 
#include <finclude/slepceps.h>
 
    public slepcdavidsondiagonalizer
 
    private
 
    type,extends(slepcdiagonalizer) :: slepcdavidsondiagonalizer
    contains
        procedure, public :: selecteps => select_davidson
    end type
 
contains
 
    subroutine select_davidson(this,eps)
        class(slepcdavidsondiagonalizer) :: this
        eps, intent(inout)               :: eps
        petscerrorcode                   :: ierr
 
        write(stdout,"('--------Generalized Davidson used as Diagonalizer------')")
 
        !     ** Create eigensolver context
       !call PetscSetFPTrap(PETSC_FP_TRAP_ON, ierr)
        call epssettype(eps, epsgd, ierr)
       !call EPSGDSetDoubleExpansion(eps, PETSC_TRUE)
        chkerrq(ierr)
 
    end subroutine select_davidson
 
end module slepcdavidsondiagonalizer_module