Commit 13e4beb9 authored by Matthias Redies's avatar Matthias Redies

ifftxc3d is obsolete

parent 1a8c8578
......@@ -39,7 +39,7 @@ CONTAINS
!---> local variables
!
LOGICAL NEW
INTEGER istr,iop,iopm1,il,im,in,kidx,iv1d,ifftq1,ifftq2, ifftxc3d
INTEGER istr,iop,iopm1,il,im,in,kidx,iv1d,ifftq1,ifftq2, ifftxc3
INTEGER nop_local,norm,kr(3,sym%nop)
!-------> abbreviations
......@@ -61,11 +61,11 @@ CONTAINS
!
! allocate output arrays
ifftxc3d = stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft
ifftxc3 = stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft
IF(ALLOCATED(igxc_fft)) DEALLOCATE(igxc_fft)
IF(ALLOCATED(gxc_fft)) DEALLOCATE(gxc_fft)
ALLOCATE(igxc_fft(0:ifftxc3d-1))
ALLOCATE(gxc_fft(0:ifftxc3d-1,3))
ALLOCATE(igxc_fft(0:ifftxc3-1))
ALLOCATE(gxc_fft(0:ifftxc3-1,3))
kidx = 0
......
......@@ -8,7 +8,7 @@ MODULE m_pw_tofrom_grid
PRIVATE
REAL,PARAMETER:: d_15=1.e-15
INTEGER :: ifftd,ifftxc3d,ifftxc3
INTEGER :: ifftd,ifftxc3
!-----> fft information for xc potential + energy
INTEGER, ALLOCATABLE :: igxc_fft(:)
REAL, ALLOCATABLE :: gxc_fft(:,:) !gxc_fft(ig,idm)
......@@ -33,12 +33,10 @@ CONTAINS
!
ifftd=27*stars%mx1*stars%mx2*stars%mx3
ifftxc3d = stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft
ifftxc3 = stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft
IF (xcpot%needs_grad()) THEN
CALL prp_xcfft_map(stars,sym, cell, igxc_fft,gxc_fft)
ENDIF
ifftxc3 = stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft
write(6,*) "thingiaminvestigating", ifftxc3d == ifftxc3
END SUBROUTINE init_pw_grid
......@@ -63,7 +61,6 @@ CONTAINS
! kmxxc_fft: number of g-vectors forming the nxc3_fft stars in the
! charge density or xc-density sphere
! kimax : number of g-vectors forming the ng3 stars in the gmax-sphe
! ifftxc3d: elements (g-vectors) in the charge density fft-box
! igfft : pointer from the g-sphere (stored as stars) to fft-grid
! and from fft-grid to g-sphere (stored as stars)
! pgfft : contains the phases of the g-vectors of sph.
......@@ -100,9 +97,9 @@ CONTAINS
! Allocate arrays
ALLOCATE( bf3(0:ifftd-1))
IF (xcpot%needs_grad()) THEN
IF (PRESENT(rho)) ALLOCATE(rho(0:ifftxc3d-1,jspins))
ALLOCATE( ph_wrk(0:ifftxc3d-1),rhd1(0:ifftxc3d-1,jspins,3))
ALLOCATE( rhd2(0:ifftxc3d-1,jspins,6) )
IF (PRESENT(rho)) ALLOCATE(rho(0:ifftxc3-1,jspins))
ALLOCATE( ph_wrk(0:ifftxc3-1),rhd1(0:ifftxc3-1,jspins,3))
ALLOCATE( rhd2(0:ifftxc3-1,jspins,6) )
ELSE
IF (PRESENT(rho)) ALLOCATE(rho(0:ifftd-1,jspins))
ENDIF
......@@ -217,7 +214,7 @@ CONTAINS
ENDDO !jdm
ENDDO !idm
END IF
CALL xcpot%alloc_gradients(ifftxc3d,jspins,grad)
CALL xcpot%alloc_gradients(ifftxc3,jspins,grad)
!
! calculate the quantities such as abs(grad(rho)),.. used in
......
......@@ -58,7 +58,7 @@ CONTAINS
! Local type instances
TYPE(t_potden) :: workDen,exc,veff
! Local Scalars
INTEGER ifftd,ifftd2,ifftxc3d,ispin
INTEGER ifftd,ifftd2,ispin
#ifdef CPP_MPI
include 'mpif.h'
integer:: ierr
......
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