Commit c160e87c authored by Daniel Wortmann's avatar Daniel Wortmann

Deleted t_dimension and corresponding variable

parent fca0bfdd
...@@ -12,7 +12,7 @@ ...@@ -12,7 +12,7 @@
CONTAINS CONTAINS
SUBROUTINE cdnovlp(mpi,& SUBROUTINE cdnovlp(mpi,&
& sphhar,stars,atoms,sym,& & sphhar,stars,atoms,sym,&
& DIMENSION,vacuum,cell,& & vacuum,cell,&
& input,oneD,l_st,& & input,oneD,l_st,&
& jspin,rh,& & jspin,rh,&
& qpw,rhtxy,rho,rht) & qpw,rhtxy,rho,rht)
...@@ -96,7 +96,7 @@ ...@@ -96,7 +96,7 @@
TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_sym),INTENT(IN) :: sym TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_oneD),INTENT(IN) :: oneD TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_dimension),INTENT(IN)::DIMENSION
TYPE(t_vacuum),INTENT(in):: vacuum TYPE(t_vacuum),INTENT(in):: vacuum
TYPE(t_input),INTENT(in)::input TYPE(t_input),INTENT(in)::input
...@@ -241,7 +241,7 @@ ...@@ -241,7 +241,7 @@
! !
!=====> calculate the fourier transform of the core-pseudocharge !=====> calculate the fourier transform of the core-pseudocharge
CALL ft_of_CorePseudocharge(mpi,DIMENSION,atoms,mshc,alpha,tol_14,rh, & CALL ft_of_CorePseudocharge(mpi,atoms,mshc,alpha,tol_14,rh, &
acoff,stars,method2,rat,cell,oneD,sym,qpwc) acoff,stars,method2,rat,cell,oneD,sym,qpwc)
DO k = 1 , stars%ng3 DO k = 1 , stars%ng3
...@@ -476,7 +476,7 @@ ...@@ -476,7 +476,7 @@
! INTERNAL SUBROUTINES ! INTERNAL SUBROUTINES
!*********************************************************************** !***********************************************************************
subroutine ft_of_CorePseudocharge(mpi,DIMENSION,atoms,mshc,alpha,& subroutine ft_of_CorePseudocharge(mpi,atoms,mshc,alpha,&
tol_14,rh,acoff,stars,method2,rat,cell,oneD,sym,qpwc) tol_14,rh,acoff,stars,method2,rat,cell,oneD,sym,qpwc)
!=====> calculate the fourier transform of the core-pseudocharge !=====> calculate the fourier transform of the core-pseudocharge
...@@ -489,7 +489,7 @@ ...@@ -489,7 +489,7 @@
USE m_types USE m_types
type(t_mpi) ,intent(in) :: mpi type(t_mpi) ,intent(in) :: mpi
type(t_dimension),intent(in) :: DIMENSION
type(t_atoms) ,intent(in) :: atoms type(t_atoms) ,intent(in) :: atoms
integer ,intent(in) :: mshc(atoms%ntype) integer ,intent(in) :: mshc(atoms%ntype)
real ,intent(in) :: alpha(atoms%ntype), tol_14 real ,intent(in) :: alpha(atoms%ntype), tol_14
......
...@@ -11,7 +11,7 @@ USE m_juDFT ...@@ -11,7 +11,7 @@ USE m_juDFT
CONTAINS CONTAINS
SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,stars,& SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,stars,&
vacuum,dimension,sphhar,sym,vTot,oneD,cdnvalJob,den,regCharges,dos,results,& vacuum,sphhar,sym,vTot,oneD,cdnvalJob,den,regCharges,dos,results,&
moments,coreSpecInput,mcd,slab,orbcomp) moments,coreSpecInput,mcd,slab,orbcomp)
!************************************************************************************ !************************************************************************************
...@@ -56,7 +56,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -56,7 +56,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
TYPE(t_results), INTENT(INOUT) :: results TYPE(t_results), INTENT(INOUT) :: results
TYPE(t_mpi), INTENT(IN) :: mpi TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_dimension), INTENT(IN) :: dimension
TYPE(t_oneD), INTENT(IN) :: oneD TYPE(t_oneD), INTENT(IN) :: oneD
TYPE(t_enpara), INTENT(IN) :: enpara TYPE(t_enpara), INTENT(IN) :: enpara
TYPE(t_banddos), INTENT(IN) :: banddos TYPE(t_banddos), INTENT(IN) :: banddos
...@@ -163,7 +163,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -163,7 +163,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
CALL genMTBasis(atoms,enpara,vTot,mpi,iType,ispin,usdus,f(:,:,0:,ispin),g(:,:,0:,ispin),flo(:,:,:,ispin)) CALL genMTBasis(atoms,enpara,vTot,mpi,iType,ispin,usdus,f(:,:,0:,ispin),g(:,:,0:,ispin),flo(:,:,:,ispin))
END DO END DO
IF (noco%l_mperp) CALL denCoeffsOffdiag%addRadFunScalarProducts(atoms,f,g,flo,iType) IF (noco%l_mperp) CALL denCoeffsOffdiag%addRadFunScalarProducts(atoms,f,g,flo,iType)
IF (banddos%l_mcd) CALL mcd_init(atoms,input,dimension,vTot%mt(:,0,:,:),g,f,mcd,iType,jspin) IF (banddos%l_mcd) CALL mcd_init(atoms,input,vTot%mt(:,0,:,:),g,f,mcd,iType,jspin)
IF (l_coreSpec) CALL corespec_rme(atoms,input,iType,29,input%jspins,jspin,results%ef,& IF (l_coreSpec) CALL corespec_rme(atoms,input,iType,29,input%jspins,jspin,results%ef,&
atoms%msh,vTot%mt(:,0,:,:),f,g) atoms%msh,vTot%mt(:,0,:,:),f,g)
END DO END DO
...@@ -199,7 +199,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -199,7 +199,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
IF (noccbd.LE.0) CYCLE ! Note: This jump has to be after the MPI_BARRIER is called IF (noccbd.LE.0) CYCLE ! Note: This jump has to be after the MPI_BARRIER is called
CALL gVacMap%init(dimension,sym,atoms,vacuum,stars,lapw,input,cell,kpts,enpara,vTot,ikpt,jspin) CALL gVacMap%init(sym,atoms,vacuum,stars,lapw,input,cell,kpts,enpara,vTot,ikpt,jspin)
! valence density in the interstitial and vacuum region has to be called only once (if jspin=1) in the non-collinear case ! valence density in the interstitial and vacuum region has to be called only once (if jspin=1) in the non-collinear case
IF (.NOT.((jspin.EQ.2).AND.noco%l_noco)) THEN IF (.NOT.((jspin.EQ.2).AND.noco%l_noco)) THEN
...@@ -210,14 +210,14 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -210,14 +210,14 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
IF (l_dosNdir.AND.PRESENT(slab)) CALL q_int_sl(jspin,ikpt,stars,atoms,sym,cell,noccbd,ev_list,lapw,slab,oneD,zMat) IF (l_dosNdir.AND.PRESENT(slab)) CALL q_int_sl(jspin,ikpt,stars,atoms,sym,cell,noccbd,ev_list,lapw,slab,oneD,zMat)
! valence density in the vacuum region ! valence density in the vacuum region
IF (input%film) THEN IF (input%film) THEN
CALL vacden(vacuum,dimension,stars,oneD, kpts,input,sym,cell,atoms,noco,banddos,& CALL vacden(vacuum,stars,oneD, kpts,input,sym,cell,atoms,noco,banddos,&
gVacMap,we,ikpt,jspin,vTot%vacz(:,:,jspin),noccbd,ev_list,lapw,enpara%evac,eig,den,zMat,dos) gVacMap,we,ikpt,jspin,vTot%vacz(:,:,jspin),noccbd,ev_list,lapw,enpara%evac,eig,den,zMat,dos)
END IF END IF
END IF END IF
IF (input%film) CALL regCharges%sumBandsVac(vacuum,dos,noccbd,ikpt,jsp_start,jsp_end,eig,we) IF (input%film) CALL regCharges%sumBandsVac(vacuum,dos,noccbd,ikpt,jsp_start,jsp_end,eig,we)
! valence density in the atomic spheres ! valence density in the atomic spheres
CALL eigVecCoeffs%init(input,DIMENSION,atoms,noco,jspin,noccbd) CALL eigVecCoeffs%init(input,atoms,noco,jspin,noccbd)
DO ispin = jsp_start, jsp_end DO ispin = jsp_start, jsp_end
IF (input%l_f) CALL force%init2(noccbd,input,atoms) IF (input%l_f) CALL force%init2(noccbd,input,atoms)
CALL abcof(input,atoms,sym,cell,lapw,noccbd,usdus,noco,ispin,oneD,& CALL abcof(input,atoms,sym,cell,lapw,noccbd,usdus,noco,ispin,oneD,&
...@@ -230,7 +230,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -230,7 +230,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
CALL eparas(ispin,atoms,noccbd,ev_list,mpi,ikpt,noccbd,we,eig,& CALL eparas(ispin,atoms,noccbd,ev_list,mpi,ikpt,noccbd,we,eig,&
skip_t,cdnvalJob%l_evp,eigVecCoeffs,usdus,regCharges,dos,banddos%l_mcd,mcd) skip_t,cdnvalJob%l_evp,eigVecCoeffs,usdus,regCharges,dos,banddos%l_mcd,mcd)
IF (noco%l_mperp.AND.(ispin==jsp_end)) CALL qal_21(dimension,atoms,input,noccbd,ev_list,noco,eigVecCoeffs,denCoeffsOffdiag,ikpt,dos) IF (noco%l_mperp.AND.(ispin==jsp_end)) CALL qal_21(atoms,input,noccbd,ev_list,noco,eigVecCoeffs,denCoeffsOffdiag,ikpt,dos)
! layer charge of each valence state in this k-point of the SBZ from the mt-sphere region of the film ! layer charge of each valence state in this k-point of the SBZ from the mt-sphere region of the film
IF (l_dosNdir) THEN IF (l_dosNdir) THEN
...@@ -244,16 +244,16 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -244,16 +244,16 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
CALL calcDenCoeffs(atoms,sphhar,sym,we,noccbd,eigVecCoeffs,ispin,denCoeffs) CALL calcDenCoeffs(atoms,sphhar,sym,we,noccbd,eigVecCoeffs,ispin,denCoeffs)
IF (noco%l_soc) CALL orbmom(atoms,noccbd,we,ispin,eigVecCoeffs,orb) IF (noco%l_soc) CALL orbmom(atoms,noccbd,we,ispin,eigVecCoeffs,orb)
IF (input%l_f) CALL force%addContribsA21A12(input,atoms,dimension,sym,cell,oneD,enpara,& IF (input%l_f) CALL force%addContribsA21A12(input,atoms,sym,cell,oneD,enpara,&
usdus,eigVecCoeffs,noccbd,ispin,eig,we,results) usdus,eigVecCoeffs,noccbd,ispin,eig,we,results)
IF(l_coreSpec) CALL corespec_dos(atoms,usdus,ispin,dimension%lmd,kpts%nkpt,ikpt,dimension%neigd,& IF(l_coreSpec) CALL corespec_dos(atoms,usdus,ispin,atoms%lmaxd*(atoms%lmaxd+2),kpts%nkpt,ikpt,input%neig,&
noccbd,results%ef,banddos%sig_dos,eig,we,eigVecCoeffs) noccbd,results%ef,banddos%sig_dos,eig,we,eigVecCoeffs)
END DO ! end loop over ispin END DO ! end loop over ispin
IF (noco%l_mperp) CALL denCoeffsOffdiag%calcCoefficients(atoms,sphhar,sym,eigVecCoeffs,we,noccbd) IF (noco%l_mperp) CALL denCoeffsOffdiag%calcCoefficients(atoms,sphhar,sym,eigVecCoeffs,we,noccbd)
IF ((banddos%dos.OR.banddos%vacdos.OR.input%cdinf).AND.(banddos%ndir.GT.0)) THEN IF ((banddos%dos.OR.banddos%vacdos.OR.input%cdinf).AND.(banddos%ndir.GT.0)) THEN
! since z is no longer an argument of cdninf sympsi has to be called here! ! since z is no longer an argument of cdninf sympsi has to be called here!
CALL sympsi(lapw,jspin,sym,dimension,nbands,cell,eig,noco,dos%ksym(:,ikpt,jspin),dos%jsym(:,ikpt,jspin),zMat) CALL sympsi(lapw,jspin,sym,nbands,cell,eig,noco,dos%ksym(:,ikpt,jspin),dos%jsym(:,ikpt,jspin),zMat)
END IF END IF
END DO ! end of k-point loop END DO ! end of k-point loop
...@@ -272,7 +272,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -272,7 +272,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
IF (input%cdinf) THEN IF (input%cdinf) THEN
WRITE (6,FMT=8210) ispin WRITE (6,FMT=8210) ispin
8210 FORMAT (/,5x,'check continuity of cdn for spin=',i2) 8210 FORMAT (/,5x,'check continuity of cdn for spin=',i2)
CALL checkDOPAll(input,dimension,sphhar,stars,atoms,sym,vacuum,oneD,cell,den,ispin) CALL checkDOPAll(input,sphhar,stars,atoms,sym,vacuum,oneD,cell,den,ispin)
END IF END IF
IF (input%l_f) CALL force_a8(input,atoms,sym,sphhar,ispin,vTot%mt(:,:,:,ispin),den%mt,force,results) IF (input%l_f) CALL force_a8(input,atoms,sym,sphhar,ispin,vTot%mt(:,:,:,ispin),den%mt,force,results)
END DO END DO
......
...@@ -42,7 +42,7 @@ CONTAINS ...@@ -42,7 +42,7 @@ CONTAINS
INTEGER, INTENT (IN) :: ev_list(noccbd) INTEGER, INTENT (IN) :: ev_list(noccbd)
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT (IN) :: eig(:)!(dimension%neigd), REAL, INTENT (IN) :: eig(:)!(input%neig),
REAL, INTENT (IN) :: we(noccbd) REAL, INTENT (IN) :: we(noccbd)
! .. ! ..
......
...@@ -29,7 +29,7 @@ CONTAINS ...@@ -29,7 +29,7 @@ CONTAINS
INTEGER, INTENT (IN) :: ne,jspin INTEGER, INTENT (IN) :: ne,jspin
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT (IN) :: we(:)!(dimension%neigd) REAL, INTENT (IN) :: we(:)!(input%neig)
COMPLEX, INTENT (INOUT) :: n_mmp(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,atoms%n_u) COMPLEX, INTENT (INOUT) :: n_mmp(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,atoms%n_u)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
......
...@@ -7,23 +7,23 @@ ...@@ -7,23 +7,23 @@
MODULE m_od_abvac MODULE m_od_abvac
CONTAINS CONTAINS
SUBROUTINE od_abvac(& SUBROUTINE od_abvac(&
& cell,vacuum,DIMENSION,stars,& & cell,vacuum,stars,&
& oneD,qssbti,& & oneD,qssbti,&
& n2d_1,& & n2d_1,&
& wronk,evac,bkpt,MM,vM,& & wronk,evac,bkpt,MM,vM,&
& vz,kvac3,nv2,& & vz,kvac3,nv2,&
& uz,duz,u,udz,dudz,ddnv,ud) & uz,duz,u,udz,dudz,ddnv,ud)
!************************************************************** !**************************************************************
! determines the nesessary values and derivatives on the ! determines the nesessary values and derivatives on the
! vacuum cylindrical boundary for finding a and b coefficients ! vacuum cylindrical boundary for finding a and b coefficients
! for the construcing vacuum charge density in vacden.F ! for the construcing vacuum charge density in vacden.F
! Y.Mokrousov, 7th of october 2002 ! Y.Mokrousov, 7th of october 2002
!*************************************************************** !***************************************************************
USE m_vacuz USE m_vacuz
USE m_vacudz USE m_vacudz
USE m_types USE m_types
IMPLICIT NONE IMPLICIT NONE
TYPE(t_dimension),INTENT(IN) :: DIMENSION
TYPE(t_oneD),INTENT(IN) :: oneD TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_vacuum),INTENT(IN) :: vacuum TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_stars),INTENT(IN) :: stars TYPE(t_stars),INTENT(IN) :: stars
...@@ -36,26 +36,26 @@ CONTAINS ...@@ -36,26 +36,26 @@ CONTAINS
REAL, INTENT (in) :: evac REAL, INTENT (in) :: evac
! ..array arguments.. ! ..array arguments..
INTEGER, INTENT (in) :: kvac3(DIMENSION%nv2d) INTEGER, INTENT (in) :: kvac3(:)
REAL, INTENT (in) :: bkpt(3),qssbti REAL, INTENT (in) :: bkpt(3),qssbti
REAL, INTENT (in) :: vz(vacuum%nmzd) REAL, INTENT (in) :: vz(vacuum%nmzd)
REAL, INTENT (out):: udz(DIMENSION%nv2d,-vM:vM) REAL, INTENT (out):: udz(:,-vM:)
REAL, INTENT (out):: uz(DIMENSION%nv2d,-vM:vM) REAL, INTENT (out):: uz(:,-vM:)
REAL, INTENT (out):: dudz(DIMENSION%nv2d,-vM:vM) REAL, INTENT (out):: dudz(:,-vM:)
REAL, INTENT (out):: duz(DIMENSION%nv2d,-vM:vM) REAL, INTENT (out):: duz(:,-vM:)
REAL, INTENT (out):: u(vacuum%nmzd,DIMENSION%nv2d,-vM:vM) REAL, INTENT (out):: u(:,:,-vM:)
REAL, INTENT (out):: ud(vacuum%nmzd,DIMENSION%nv2d,-vM:vM) REAL, INTENT (out):: ud(:,:,-vM:)
REAL, INTENT (out):: ddnv(DIMENSION%nv2d,-vM:vM) REAL, INTENT (out):: ddnv(:,-vM:)
! ..local scalars.. ! ..local scalars..
REAL ev,scale,xv,yv,vzero,v1 REAL ev,scale,xv,yv,vzero,v1
INTEGER i,ik,jk,jspin,jsp1,jsp2 ,l,m INTEGER i,ik,jk,jspin,jsp1,jsp2 ,l,m
INTEGER i1,i2,i3,ind1,ind3 INTEGER i1,i2,i3,ind1,ind3
! .. local arrays.. ! .. local arrays..
REAL wdz(DIMENSION%nv2d,-vM:vM),wz(DIMENSION%nv2d,-vM:vM) REAL wdz(lapw_dim_nv2d,-vM:vM),wz(lapw_dim_nv2d,-vM:vM)
REAL dwdz(DIMENSION%nv2d,-vM:vM),dwz(DIMENSION%nv2d,-vM:vM) REAL dwdz(lapw_dim_nv2d,-vM:vM),dwz(lapw_dim_nv2d,-vM:vM)
REAL v(3),x(vacuum%nmzd) REAL v(3),x(vacuum%nmzd)
REAL vr0(vacuum%nmzd) REAL vr0(vacuum%nmzd)
REAL w(vacuum%nmzd,DIMENSION%nv2d,-vM:vM),wd(vacuum%nmzd,DIMENSION%nv2d,-vM:vM) REAL w(vacuum%nmzd,lapw_dim_nv2d,-vM:vM),wd(vacuum%nmzd,lapw_dim_nv2d,-vM:vM)
! wronksian for the schrodinger equation given by an identity ! wronksian for the schrodinger equation given by an identity
......
...@@ -97,7 +97,7 @@ CONTAINS ...@@ -97,7 +97,7 @@ CONTAINS
TYPE(t_dos), INTENT(INOUT) :: dos TYPE(t_dos), INTENT(INOUT) :: dos
REAL,INTENT(IN) :: we(:) !(nobd) REAL,INTENT(IN) :: we(:) !(nobd)
REAL,INTENT(IN) :: eig(:)!(dimension%neigd) REAL,INTENT(IN) :: eig(:)!(input%neig)
INTEGER, INTENT(IN) :: ev_list(ne) INTEGER, INTENT(IN) :: ev_list(ne)
!-----> BASIS FUNCTION INFORMATION !-----> BASIS FUNCTION INFORMATION
INTEGER,INTENT(IN):: ne INTEGER,INTENT(IN):: ne
......
...@@ -5,7 +5,7 @@ MODULE m_qal21 ...@@ -5,7 +5,7 @@ MODULE m_qal21
!*********************************************************************** !***********************************************************************
! !
CONTAINS CONTAINS
SUBROUTINE qal_21(dimension,atoms,input,noccbd,ev_list,noco,eigVecCoeffs,denCoeffsOffdiag,ikpt,dos) SUBROUTINE qal_21(atoms,input,noccbd,ev_list,noco,eigVecCoeffs,denCoeffsOffdiag,ikpt,dos)
USE m_types_setup USE m_types_setup
USE m_types_dos USE m_types_dos
...@@ -14,7 +14,7 @@ CONTAINS ...@@ -14,7 +14,7 @@ CONTAINS
USE m_rotdenmat USE m_rotdenmat
use m_constants use m_constants
IMPLICIT NONE IMPLICIT NONE
TYPE(t_dimension), INTENT(IN) :: dimension
TYPE(t_input), INTENT(IN) :: input TYPE(t_input), INTENT(IN) :: input
TYPE(t_noco), INTENT(IN) :: noco TYPE(t_noco), INTENT(IN) :: noco
TYPE(t_atoms), INTENT(IN) :: atoms TYPE(t_atoms), INTENT(IN) :: atoms
...@@ -37,9 +37,9 @@ CONTAINS ...@@ -37,9 +37,9 @@ CONTAINS
COMPLEX qlo(noccbd,atoms%nlod,atoms%nlod,atoms%ntype) COMPLEX qlo(noccbd,atoms%nlod,atoms%nlod,atoms%ntype)
COMPLEX qaclo(noccbd,atoms%nlod,atoms%ntype),qbclo(noccbd,atoms%nlod,atoms%ntype) COMPLEX qaclo(noccbd,atoms%nlod,atoms%ntype),qbclo(noccbd,atoms%nlod,atoms%ntype)
COMPLEX qcloa(noccbd,atoms%nlod,atoms%ntype),qclob(noccbd,atoms%nlod,atoms%ntype) COMPLEX qcloa(noccbd,atoms%nlod,atoms%ntype),qclob(noccbd,atoms%nlod,atoms%ntype)
COMPLEX qal21(0:3,atoms%ntype,dimension%neigd) COMPLEX qal21(0:3,atoms%ntype,input%neig)
COMPLEX q_loc(2,2),q_hlp(2,2),chi(2,2) COMPLEX q_loc(2,2),q_hlp(2,2),chi(2,2)
REAL qmat(0:3,atoms%ntype,dimension%neigd,4) REAL qmat(0:3,atoms%ntype,input%neig,4)
! .. Intrinsic Functions .. ! .. Intrinsic Functions ..
INTRINSIC conjg INTRINSIC conjg
......
This diff is collapsed.
...@@ -46,8 +46,8 @@ CONTAINS ...@@ -46,8 +46,8 @@ CONTAINS
REAL, INTENT (IN) :: alo1(:),blo1(:),clo1(:) REAL, INTENT (IN) :: alo1(:),blo1(:),clo1(:)
COMPLEX, INTENT (IN) :: ylm( (atoms%lmaxd+1)**2 ) COMPLEX, INTENT (IN) :: ylm( (atoms%lmaxd+1)**2 )
COMPLEX, INTENT (IN) :: ccchi(2) COMPLEX, INTENT (IN) :: ccchi(2)
COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(nobd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat)
COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!(nobd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat)
COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-atoms%llod:atoms%llod,nobd,atoms%nlod,atoms%nat) COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-atoms%llod:atoms%llod,nobd,atoms%nlod,atoms%nat)
REAL, OPTIONAL, INTENT (IN) :: fgp(3) REAL, OPTIONAL, INTENT (IN) :: fgp(3)
......
...@@ -39,13 +39,13 @@ CONTAINS ...@@ -39,13 +39,13 @@ CONTAINS
REAL, INTENT (IN) :: clo1(atoms%nlod,atoms%ntype) REAL, INTENT (IN) :: clo1(atoms%nlod,atoms%ntype)
REAL, INTENT (IN) :: fgp(3) REAL, INTENT (IN) :: fgp(3)
COMPLEX, INTENT (IN) :: ylm( (atoms%lmaxd+1)**2 ),ccchi(2) COMPLEX, INTENT (IN) :: ylm( (atoms%lmaxd+1)**2 ),ccchi(2)
COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(nobd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat)
COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!(nobd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat)
COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%nat) COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%nat)
COMPLEX, INTENT (INOUT) :: acoflo(-atoms%llod:,:,:,:) COMPLEX, INTENT (INOUT) :: acoflo(-atoms%llod:,:,:,:)
COMPLEX, INTENT (INOUT) :: bcoflo(-atoms%llod:,:,:,:) COMPLEX, INTENT (INOUT) :: bcoflo(-atoms%llod:,:,:,:)
COMPLEX, INTENT (INOUT) :: aveccof(:,:,0:,:)!(3,nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (INOUT) :: aveccof(:,:,0:,:)!(3,nobd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat)
COMPLEX, INTENT (INOUT) :: bveccof(:,:,0:,:)!(3,nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (INOUT) :: bveccof(:,:,0:,:)!(3,nobd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat)
COMPLEX, INTENT (INOUT) :: cveccof(:,-atoms%llod:,:,:,:)!(3,-atoms%llod:llod,nobd,atoms%nlod,atoms%nat) COMPLEX, INTENT (INOUT) :: cveccof(:,-atoms%llod:,:,:,:)!(3,-atoms%llod:llod,nobd,atoms%nlod,atoms%nat)
LOGICAL, INTENT (OUT) :: enough(atoms%nat) LOGICAL, INTENT (OUT) :: enough(atoms%nat)
INTEGER :: nkvec(atoms%nlod,atoms%nat) INTEGER :: nkvec(atoms%nlod,atoms%nat)
......
...@@ -33,10 +33,10 @@ CONTAINS ...@@ -33,10 +33,10 @@ CONTAINS
INTEGER, INTENT (IN) :: jspin INTEGER, INTENT (IN) :: jspin
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
COMPLEX, INTENT (OUT) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (OUT) :: acof(:,0:,:)!(nobd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat)
COMPLEX, INTENT (OUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (OUT) :: bcof(:,0:,:)!(nobd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat)
COMPLEX, INTENT (OUT) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%nat) COMPLEX, INTENT (OUT) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%nat)
REAL, OPTIONAL, INTENT (IN) :: eig(:)!(dimension%neigd) REAL, OPTIONAL, INTENT (IN) :: eig(:)!(input%neig)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
COMPLEX cexp,phase,c_0,c_1,c_2 COMPLEX cexp,phase,c_0,c_1,c_2
......
...@@ -29,8 +29,8 @@ CONTAINS ...@@ -29,8 +29,8 @@ CONTAINS
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT (IN) :: bkpt(3) REAL, INTENT (IN) :: bkpt(3)
COMPLEX, INTENT (OUT):: a(:,0:,:)!(dimension%nvd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (OUT):: a(:,0:,:)!(lapw%dim_nvd(),0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat)
COMPLEX, INTENT (OUT):: b(:,0:,:)!(dimension%nvd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (OUT):: b(:,0:,:)!(lapw%dim_nvd(),0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat)
COMPLEX, INTENT (OUT):: bascof_lo(3,-atoms%llod:atoms%llod,4*atoms%llod+2,atoms%nlod,atoms%nat) COMPLEX, INTENT (OUT):: bascof_lo(3,-atoms%llod:atoms%llod,4*atoms%llod+2,atoms%nlod,atoms%nat)
! .. Local Scalars .. ! .. Local Scalars ..
COMPLEX phase,c_0,c_1,c_2 COMPLEX phase,c_0,c_1,c_2
......
...@@ -8,7 +8,7 @@ MODULE m_cdncore ...@@ -8,7 +8,7 @@ MODULE m_cdncore
CONTAINS CONTAINS
SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,& SUBROUTINE cdncore(mpi,oneD,input,vacuum,noco,sym,&
stars,cell,sphhar,atoms,vTot,outDen,moments,results, EnergyDen) stars,cell,sphhar,atoms,vTot,outDen,moments,results, EnergyDen)
USE m_constants USE m_constants
...@@ -29,7 +29,7 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,& ...@@ -29,7 +29,7 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
TYPE(t_mpi), INTENT(IN) :: mpi TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_dimension), INTENT(IN) :: dimension
TYPE(t_oneD), INTENT(IN) :: oneD TYPE(t_oneD), INTENT(IN) :: oneD
TYPE(t_input), INTENT(IN) :: input TYPE(t_input), INTENT(IN) :: input
TYPE(t_vacuum), INTENT(IN) :: vacuum TYPE(t_vacuum), INTENT(IN) :: vacuum
...@@ -76,10 +76,10 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,& ...@@ -76,10 +76,10 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
qint = 0.0 qint = 0.0
IF (input%frcor) THEN IF (input%frcor) THEN
IF (mpi%irank==0) THEN IF (mpi%irank==0) THEN
CALL readCoreDensity(input,atoms,dimension,rh,tec,qint) CALL readCoreDensity(input,atoms,rh,tec,qint)
END IF END IF
#ifdef CPP_MPI #ifdef CPP_MPI
CALL mpi_bc_coreDen(mpi,atoms,input,dimension,rh,tec,qint) CALL mpi_bc_coreDen(mpi,atoms,input,rh,tec,qint)
#endif #endif
END IF END IF
END IF END IF
...@@ -89,9 +89,9 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,& ...@@ -89,9 +89,9 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
IF (input%kcrel==0) THEN IF (input%kcrel==0) THEN
DO jspin = 1,input%jspins DO jspin = 1,input%jspins
IF(PRESENT(EnergyDen)) THEN IF(PRESENT(EnergyDen)) THEN
CALL cored(input,jspin,atoms,outDen%mt,dimension,sphhar,vTot%mt(:,0,:,jspin), qint,rh ,tec,seig, EnergyDen%mt) CALL cored(input,jspin,atoms,outDen%mt,sphhar,vTot%mt(:,0,:,jspin), qint,rh ,tec,seig, EnergyDen%mt)
ELSE ELSE
CALL cored(input,jspin,atoms,outDen%mt,dimension,sphhar,vTot%mt(:,0,:,jspin), qint,rh ,tec,seig) CALL cored(input,jspin,atoms,outDen%mt,sphhar,vTot%mt(:,0,:,jspin), qint,rh ,tec,seig)
ENDIF ENDIF
rhTemp(:,:,jspin) = rh(:,:,jspin) rhTemp(:,:,jspin) = rh(:,:,jspin)
...@@ -99,7 +99,7 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,& ...@@ -99,7 +99,7 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
END DO END DO
ELSE ELSE
IF(PRESENT(EnergyDen)) call juDFT_error("Energyden not implemented for relativistic core calculations") IF(PRESENT(EnergyDen)) call juDFT_error("Energyden not implemented for relativistic core calculations")
CALL coredr(input,atoms,seig, outDen%mt,dimension,sphhar,vTot%mt(:,0,:,:),qint,rh) CALL coredr(input,atoms,seig, outDen%mt,sphhar,vTot%mt(:,0,:,:),qint,rh)
results%seigc = results%seigc + seig results%seigc = results%seigc + seig
END IF END IF
END IF END IF
...@@ -135,7 +135,7 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,& ...@@ -135,7 +135,7 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
IF (input%ctail) THEN IF (input%ctail) THEN
IF(PRESENT(EnergyDen)) call juDFT_error("Energyden not implemented for ctail")