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

ifftxc3d is obsolete

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