mirror of https://gitlab.com/QEF/q-e.git
129 lines
3.8 KiB
Fortran
129 lines
3.8 KiB
Fortran
!
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! Copyright (C) 2002-2005 FPMD-CPV groups
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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MODULE cg_module
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USE kinds, ONLY: DP
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IMPLICIT NONE
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SAVE
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logical :: tcg = .false. ! if true do conjugate gradient minimization for electrons
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integer :: maxiter = 100 ! maximum number of iterations
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real(DP) :: conv_thr = 1.d-5 !energy treshold
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real(DP) :: passop =0.3d0 !small step for conjugate gradient
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!***
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!*** Conjugate Gradient
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!***
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real(DP) esse,essenew !factors in c.g.
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COMPLEX(DP), ALLOCATABLE :: c0old(:,:)!old wfcs for extrapolation
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real(DP) ene0,ene1,dene0,enever,enesti !energy terms for linear minimization along hi
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real(DP) passof,passov !step to minimum: effective, estimated
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integer itercg !iteration number
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logical ltresh!flag for convergence on energy
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real(DP) passo!step to minimum
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real(DP) etotnew,etotold!energies
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real(DP) spasso!sign of small step
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logical tcutoff!
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logical restartcg!if .true. restart again the CG algorithm, performing a SD step
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integer numok!counter on converged iterations
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real(DP) pcnum,pcden
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integer iter3
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real(DP) ebanda
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logical ene_ok!if .true. do not recalculate energy
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integer ninner_ef
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CONTAINS
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SUBROUTINE cg_init( tcg_ , maxiter_ , conv_thr_ , passop_ )
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USE kinds, ONLY: DP
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LOGICAL, INTENT(IN) :: tcg_
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INTEGER, INTENT(IN) :: maxiter_
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REAL(DP), INTENT(IN) :: conv_thr_ , passop_
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tcg=tcg_
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maxiter=maxiter_
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conv_thr=conv_thr_
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passop=passop_
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IF (tcg) CALL cg_info()
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RETURN
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END SUBROUTINE cg_init
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SUBROUTINE cg_info()
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USE io_global, ONLY: stdout
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if(tcg) then
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write (stdout,400) maxiter,conv_thr,passop
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endif
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400 format (/4x,'========================================' &
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& /4x,'| CONJUGATE GRADIENT |' &
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& /4x,'========================================' &
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& /4x,'| iterations =',i14,' |' &
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& /4x,'| conv_thr =',f14.11,' a.u. |' &
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& /4x,'| passop =',f14.5,' a.u. |' &
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& /4x,'========================================')
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RETURN
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END SUBROUTINE cg_info
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SUBROUTINE allocate_cg( ngw, nx, nhsavb )
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: ngw, nx, nhsavb
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allocate(c0old(ngw,nx))
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RETURN
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END SUBROUTINE allocate_cg
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SUBROUTINE deallocate_cg( )
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IMPLICIT NONE
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IF( ALLOCATED( c0old ) ) deallocate(c0old )
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RETURN
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END SUBROUTINE deallocate_cg
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SUBROUTINE cg_update( tfirst, nfi, c0 )
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use gvecw, only: ngw
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use electrons_base, only: n => nbsp
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IMPLICIT NONE
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COMPLEX(DP) :: c0( :, :, :, : )
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INTEGER :: nfi
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LOGICAL :: tfirst
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INTEGER :: i, ig
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if(.not. tfirst.and.(mod(nfi,10).ne.1)) then
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call DSWAP(2*ngw*n,c0,1,c0old,1)
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do i=1,n
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do ig=1,ngw
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c0(ig,i,1,1)=-c0(ig,i,1,1)+2.d0*c0old(ig,i)
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enddo
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enddo
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else
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do i=1,n
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do ig=1,ngw
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c0old(ig,i)=c0(ig,i,1,1)
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enddo
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enddo
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endif
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RETURN
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END SUBROUTINE cg_update
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SUBROUTINE print_clock_tcg()
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CALL print_clock( 'runcg_uspp')
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CALL print_clock( 'inner_loop')
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CALL print_clock( 'rotate' )
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CALL print_clock( 'calcmt' )
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CALL print_clock( 'calcm' )
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CALL print_clock( 'pc2' )
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CALL print_clock( 'pcdaga2' )
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CALL print_clock( 'set_x_minus1' )
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CALL print_clock( 'xminus1' )
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CALL print_clock( 'emass_p_tpa' )
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CALL print_clock( 'mxma' )
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return
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END SUBROUTINE print_clock_tcg
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END MODULE cg_module
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