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Commit 008b67f2 authored by Gregor Michalicek's avatar Gregor Michalicek
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Introduce the potden type in vgen/rhodirgen.f90

parent dfec2957
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vgen/rhodirgen.f90
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......@@ -25,11 +25,8 @@ MODULE m_rhodirgen
! Philipp Kurz 99/11/01
!**********************************************************************
CONTAINS
SUBROUTINE rhodirgen(&
& DIMENSION,sym,stars,&
& atoms,sphhar,vacuum,&
& ndomfile,&
& cell,input,oneD)
SUBROUTINE rhodirgen(DIMENSION,sym,stars,atoms,sphhar,vacuum,&
ndomfile,cell,input,oneD)
!******** ABBREVIATIONS ***********************************************
! ifft3 : size of the 3d real space mesh
......@@ -68,9 +65,13 @@ CONTAINS
! ..
!-odim
!+odim
! Local type instances
TYPE(t_potden) :: den
! .. Local Scalars ..
INTEGER iden,jspin,ivac,ifft2,ifft3
INTEGER imz,ityp,iri,ilh,imesh,iq2,iq3,iter
INTEGER imz,ityp,iri,ilh,imesh,iq2,iq3
REAL zero,rho_11,rho_22,rho_21r,rho_21i,rhotot,magmom,phi
REAL rho_up,rho_down,mx,my,mz,eps,pi,fix,vz_r,vz_i,rziw,theta
REAL fermiEnergyTemp
......@@ -79,28 +80,27 @@ CONTAINS
LOGICAL l_qfix
! ..
! .. Local Arrays ..
!---> off-diagonal part of the density matrix
COMPLEX, ALLOCATABLE :: cdom(:),cdomvz(:,:),cdomvxy(:,:,:)
COMPLEX, ALLOCATABLE :: qpw(:,:),rhtxy(:,:,:,:)
REAL, ALLOCATABLE :: rht(:,:,:),rho(:,:,:,:),rz(:,:,:)
REAL, ALLOCATABLE :: rz(:,:,:)
REAL, ALLOCATABLE :: rvacxy(:,:,:,:),ris(:,:),fftwork(:)
! ..
zero = 0.0 ; czero = CMPLX(0.0,0.0)
eps = 1.0e-20
ALLOCATE (qpw(stars%ng3,DIMENSION%jspd),rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,DIMENSION%jspd),&
& cdom(stars%ng3),cdomvz(vacuum%nmzd,2),cdomvxy(vacuum%nmzxyd,oneD%odi%n2d-1,2),&
& ris(0:27*stars%mx1*stars%mx2*stars%mx3-1,4),fftwork(0:27*stars%mx1*stars%mx2*stars%mx3-1),&
& rz(vacuum%nmzd,2,2),&
& rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd),rht(vacuum%nmzd,2,DIMENSION%jspd) )
CALL den%init(stars,atoms,sphhar,vacuum,oneD,input%jspins,.FALSE.,POTDEN_TYPE_DEN)
ALLOCATE(den%cdom(stars%ng3),den%cdomvz(vacuum%nmz,2),den%cdomvxy(vacuum%nmzxy,stars%ng2-1,2))
ALLOCATE (den%mmpMat(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,MAX(1,atoms%n_u),input%jspins))
den%mmpMat = CMPLX(0.0,0.0)
ALLOCATE (ris(0:27*stars%mx1*stars%mx2*stars%mx3-1,4),fftwork(0:27*stars%mx1*stars%mx2*stars%mx3-1),&
rz(vacuum%nmzd,2,2))
!
!---> initialize arrays for the density matrix
!
rho(:,:,:,:) = zero ; qpw(:,:) = czero ; cdom(:) = czero
den%cdom(:) = czero
den%cdomvz(:,:) = czero
den%cdomvxy(:,:,:) = czero
IF (input%film) THEN
rht(:,:,:) = zero ; rz(:,:,:) = zero
cdomvz(:,:) = czero ; rhtxy(:,:,:,:) = czero
cdomvxy(:,:,:) = czero
rz(:,:,:) = zero
ENDIF
ifft3 = 27*stars%mx1*stars%mx2*stars%mx3
......@@ -117,29 +117,18 @@ CONTAINS
!---> reload the density matrix from file rhomat_inp
CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_NOCO_const,CDN_INPUT_DEN_const,&
0,fermiEnergyTemp,l_qfix,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
0,fermiEnergyTemp,l_qfix,den%iter,den%mt,den%pw,den%vacz,den%vacxy,den%cdom,den%cdomvz,den%cdomvxy)
CALL qfix(&
& stars,atoms,sym,vacuum,&
& sphhar,input,cell,oneD,&
& qpw,rhtxy,rho,rht,.FALSE.,.FALSE.,&
& fix)
CALL qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
den%pw,den%vacxy,den%mt,den%vacz,.FALSE.,.FALSE.,fix)
!---> fouriertransform the diagonal part of the density matrix
!---> in the interstitial, qpw, to real space (ris)
!---> in the interstitial, den%pw, to real space (ris)
DO iden = 1,2
CALL fft3d(&
& ris(0,iden),fftwork,&
& qpw(1,iden),&
& stars,&
& +1)
CALL fft3d(ris(0,iden),fftwork,den%pw(1,iden),stars,+1)
ENDDO
!---> fouriertransform the off-diagonal part of the density matrix
CALL fft3d(&
& ris(0,3),ris(0,4),&
& cdom(1),&
& stars,&
& +1)
CALL fft3d(ris(0,3),ris(0,4),den%cdom(1),stars,+1)
!test
! DO iden=1,4
......@@ -204,11 +193,7 @@ CONTAINS
!---> Fouriertransform the density matrix back to reciprocal space
DO jspin = 1,input%jspins
fftwork=0.0
CALL fft3d(&
& ris(0,jspin),fftwork,&
& qpw(1,jspin),&
& stars,&
& -1)
CALL fft3d(ris(0,jspin),fftwork,den%pw(1,jspin),stars,-1)
ENDDO
!---> fouriertransform the diagonal part of the density matrix
......@@ -220,18 +205,14 @@ CONTAINS
rziw = 0.0
IF (oneD%odi%d1) THEN
call judft_error("oneD not implemented",calledby="rhodirgen")
!CALL fft2d(&
! & oneD%k3,odi%M,odi%n2d,&
! & rvacxy(0,imz,ivac,iden),fftwork,&
! & rht(imz,ivac,iden),rziw,rhtxy(imz,1,ivac,iden),&
! & vacuum,odi%nq2,odi%kimax2,1,&
!CALL fft2d(oneD%k3,odi%M,odi%n2d,rvacxy(0,imz,ivac,iden),fftwork,&
! den%vacz(imz,ivac,iden),rziw,den%vacxy(imz,1,ivac,iden),&
! vacuum,odi%nq2,odi%kimax2,1,&
! & %igf,odl%pgf,odi%nst2)
ELSE
CALL fft2d(&
& stars,&
& rvacxy(0,imz,ivac,iden),fftwork,&
& rht(imz,ivac,iden),rziw,rhtxy(imz,1,ivac,iden),&
& vacuum%nmzxyd,1)
CALL fft2d(stars,rvacxy(0,imz,ivac,iden),fftwork,&
den%vacz(imz,ivac,iden),rziw,den%vacxy(imz,1,ivac,iden),&
vacuum%nmzxyd,1)
ENDIF
ENDDO
ENDDO
......@@ -240,24 +221,18 @@ CONTAINS
DO ivac = 1,vacuum%nvac
DO imz = 1,vacuum%nmzxyd
rziw = 0.0
vz_r = REAL(cdomvz(imz,ivac))
vz_i = AIMAG(cdomvz(imz,ivac))
vz_r = REAL(den%cdomvz(imz,ivac))
vz_i = AIMAG(den%cdomvz(imz,ivac))
IF (oneD%odi%d1) THEN
call judft_error("oneD not implemented",calledby="rhodirgen")
!CALL fft2d(&
! & oneD%k3,odi%M,odi%n2d,&
! & rvacxy(0,imz,ivac,3),rvacxy(0,imz,ivac,4),&
! & vz_r,vz_i,&
! & cdomvxy(imz,1,ivac),&
! & vacuum,odi%nq2,odi%kimax2,1,&
!CALL fft2d(oneD%k3,odi%M,odi%n2d,&
! rvacxy(0,imz,ivac,3),rvacxy(0,imz,ivac,4),&
! vz_r,vz_i,den%cdomvxy(imz,1,ivac),&
! vacuum,odi%nq2,odi%kimax2,1,&
! & %igf,odl%pgf,odi%nst2)
ELSE
CALL fft2d(&
& stars,&
& rvacxy(0,imz,ivac,3),rvacxy(0,imz,ivac,4),&
& vz_r,vz_i,&
& cdomvxy(imz,1,ivac),&
& vacuum%nmzxyd,1)
CALL fft2d(stars,rvacxy(0,imz,ivac,3),rvacxy(0,imz,ivac,4),&
vz_r,vz_i,den%cdomvxy(imz,1,ivac),vacuum%nmzxyd,1)
ENDIF
ENDDO
ENDDO
......@@ -312,10 +287,10 @@ CONTAINS
ENDDO
ENDDO
DO imz = vacuum%nmzxyd+1,vacuum%nmzd
rho_11 = rht(imz,ivac,1)
rho_22 = rht(imz,ivac,2)
rho_21r = REAL(cdomvz(imz,ivac))
rho_21i = AIMAG(cdomvz(imz,ivac))
rho_11 = den%vacz(imz,ivac,1)
rho_22 = den%vacz(imz,ivac,2)
rho_21r = REAL(den%cdomvz(imz,ivac))
rho_21i = AIMAG(den%cdomvz(imz,ivac))
mx = 2*rho_21r
my = -2*rho_21i
mz = (rho_11-rho_22)
......@@ -350,8 +325,8 @@ CONTAINS
ENDIF
ENDIF
rht(imz,ivac,1) = rho_up
rht(imz,ivac,2) = rho_down
den%vacz(imz,ivac,1) = rho_up
den%vacz(imz,ivac,2) = rho_down
rz(imz,ivac,1) = theta
rz(imz,ivac,2) = phi
ENDDO
......@@ -363,47 +338,38 @@ CONTAINS
fftwork=0.0
IF (oneD%odi%d1) THEN
call judft_error("oneD not implemented",calledby="rhodirgen")
!CALL fft2d(&
! & oneD%k3,odi%M,odi%n2d,&
! & rvacxy(0,imz,ivac,jspin),fftwork,&
! & rht(imz,ivac,jspin),rziw,rhtxy(imz,1,ivac,jspin),&
! & vacuum,odi%nq2,odi%kimax2,-1,&
!CALL fft2d(oneD%k3,odi%M,odi%n2d,&
! rvacxy(0,imz,ivac,jspin),fftwork,&
! den%vacz(imz,ivac,jspin),rziw,den%vacxy(imz,1,ivac,jspin),&
! vacuum,odi%nq2,odi%kimax2,-1,&
! & %igf,odl%pgf,odi%nst2)
ELSE
CALL fft2d(&
& stars,&
& rvacxy(0,imz,ivac,jspin),fftwork,&
& rht(imz,ivac,jspin),rziw,rhtxy(imz,1,ivac,jspin),&
& vacuum%nmzxyd,-1)
CALL fft2d(stars,rvacxy(0,imz,ivac,jspin),fftwork,&
den%vacz(imz,ivac,jspin),rziw,den%vacxy(imz,1,ivac,jspin),&
vacuum%nmzxyd,-1)
END IF
ENDDO
ENDDO
ENDDO
ENDIF
!---> ndomfile is the dirofmag-file
OPEN (ndomfile,FILE='dirofmag',FORM='unformatted',&
& STATUS='unknown')
OPEN (ndomfile,FILE='dirofmag',FORM='unformatted',STATUS='unknown')
WRITE (ndomfile) (ris(imesh,3),imesh=0,ifft3-1)
WRITE (ndomfile) (ris(imesh,4),imesh=0,ifft3-1)
IF (input%film) THEN
WRITE (ndomfile) ((rz(imz,ivac,1),imz=vacuum%nmzxyd+1,vacuum%nmzd),&
& ivac=1,vacuum%nvac)
WRITE (ndomfile) ((rz(imz,ivac,2),imz=vacuum%nmzxyd+1,vacuum%nmzd),&
& ivac=1,vacuum%nvac)
WRITE (ndomfile) (((rvacxy(imesh,imz,ivac,3),&
& imesh=0,ifft2-1),imz=1,vacuum%nmzxyd),ivac=1,vacuum%nvac)
WRITE (ndomfile) (((rvacxy(imesh,imz,ivac,4),&
& imesh=0,ifft2-1),imz=1,vacuum%nmzxyd),ivac=1,vacuum%nvac)
WRITE (ndomfile) ((rz(imz,ivac,1),imz=vacuum%nmzxyd+1,vacuum%nmzd),ivac=1,vacuum%nvac)
WRITE (ndomfile) ((rz(imz,ivac,2),imz=vacuum%nmzxyd+1,vacuum%nmzd),ivac=1,vacuum%nvac)
WRITE (ndomfile) (((rvacxy(imesh,imz,ivac,3),imesh=0,ifft2-1),imz=1,vacuum%nmzxyd),ivac=1,vacuum%nvac)
WRITE (ndomfile) (((rvacxy(imesh,imz,ivac,4),imesh=0,ifft2-1),imz=1,vacuum%nmzxyd),ivac=1,vacuum%nvac)
ENDIF
CLOSE (ndomfile)
!---> write spin-up and -down density on file cdn
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
0,-1.0,0.0,.FALSE.,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
0,-1.0,0.0,.FALSE.,den%iter,den%mt,den%pw,den%vacz,den%vacxy,den%cdom,den%cdomvz,den%cdomvxy)
DEALLOCATE (qpw,rhtxy,cdom,cdomvz,cdomvxy,&
& ris,fftwork,rz,rho,rht)
DEALLOCATE (ris,fftwork,rz)
IF (input%film) DEALLOCATE(rvacxy)
RETURN
END SUBROUTINE rhodirgen
......
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