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Commit 1737a5bf authored by Gregor Michalicek's avatar Gregor Michalicek
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Introduce t_mcd type to cdn/cdnval.F90

parent aea50b04
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Showing with 91 additions and 88 deletions
cdn/cdnval.F90
View file @ 1737a5bf
......@@ -124,7 +124,7 @@ CONTAINS
! .. Local Scalars ..
TYPE(t_lapw):: lapw
INTEGER :: llpd
REAL wronk,emcd_lo,emcd_up
REAL wronk
INTEGER i,ie,iv,ivac,j,k,l,n,ilo,isp,&
nbands,noded,nodeu,noccbd,nslibd,na,&
ikpt,jsp_start,jsp_end,ispin
......@@ -132,8 +132,7 @@ CONTAINS
INTEGER n_size,i_rec,n_rank ,ncored,n_start,n_end,noccbd_l,nbasfcn
LOGICAL l_fmpl,l_evp,l_orbcomprot,l_real
! ...Local Arrays ..
INTEGER n_bands(0:dimension%neigd),ncore(atoms%ntype)
REAL e_mcd(atoms%ntype,input%jspins,dimension%nstd)
INTEGER n_bands(0:dimension%neigd)
REAL eig(dimension%neigd)
REAL vz0(2)
REAL uuilon(atoms%nlod,atoms%ntype),duilon(atoms%nlod,atoms%ntype)
......@@ -154,10 +153,10 @@ CONTAINS
REAL, ALLOCATABLE :: sqlo(:,:,:)
REAL, ALLOCATABLE :: qal(:,:,:,:),sqal(:,:,:),ener(:,:,:)
REAL, ALLOCATABLE :: svac(:,:),pvac(:,:),mcd(:,:,:)
REAL, ALLOCATABLE :: svac(:,:),pvac(:,:)
REAL, ALLOCATABLE :: enerlo(:,:,:),qmat(:,:,:,:)
COMPLEX, ALLOCATABLE :: qstars(:,:,:,:),m_mcd(:,:,:,:)
COMPLEX, ALLOCATABLE :: qstars(:,:,:,:)
TYPE (t_orb) :: orb
TYPE (t_denCoeffs) :: denCoeffs
......@@ -165,6 +164,7 @@ CONTAINS
TYPE (t_force) :: force
TYPE (t_slab) :: slab
TYPE (t_eigVecCoeffs) :: eigVecCoeffs
TYPE (t_mcd) :: mcd
TYPE (t_usdus) :: usdus
TYPE (t_zMat) :: zMat
......@@ -219,15 +219,7 @@ CONTAINS
CALL orb%init(atoms,noco,jsp_start,jsp_end)
IF (banddos%l_mcd) THEN
emcd_lo = banddos%e_mcd_lo
emcd_up = banddos%e_mcd_up
ALLOCATE ( m_mcd(dimension%nstd,(3+1)**2,3*atoms%ntype,2) )
ALLOCATE ( mcd(3*atoms%ntype,dimension%nstd,dimension%neigd) )
IF (.not.banddos%dos) WRITE (*,*) 'For mcd-spectra set banddos%dos=T!'
ELSE
ALLOCATE ( m_mcd(1,1,1,1),mcd(1,1,1) )
ENDIF
CALL mcd%init1(banddos,dimension,input,atoms)
! calculation of core spectra (EELS) initializations -start-
CALL corespec_init(input,atoms,coreSpecInput)
......@@ -276,20 +268,16 @@ CONTAINS
END IF
END DO
IF (banddos%l_mcd) THEN
CALL mcd_init(atoms,input,dimension,&
vTot%mt(:,0,:,:),g,f,emcd_up,emcd_lo,n,jspin,&
ncore,e_mcd,m_mcd)
ncored = max(ncore(n),ncored)
CALL mcd_init(atoms,input,dimension,vTot%mt(:,0,:,:),g,f,mcd,n,jspin)
ncored = max(mcd%ncore(n),ncored)
END IF
IF(l_cs) CALL corespec_rme(atoms,input,n,dimension%nstd,&
input%jspins,jspin,results%ef,&
dimension%msh,vTot%mt(:,0,:,:),f,g)
!
!---> generate the extra wavefunctions for the local orbitals,
!---> if there are any.
!
IF ( atoms%nlo(n) > 0 ) THEN
DO ispin = jsp_start,jsp_end
CALL radflo(atoms,n,ispin, enpara%ello0(1,1,ispin),vTot%mt(:,0,n,ispin), f(1,1,0,ispin),&
......@@ -330,9 +318,6 @@ CONTAINS
!--> loop over k-points: each can be a separate task
IF (kpts%nkpt < mpi%isize) THEN
l_evp = .true.
IF (banddos%l_mcd) THEN
mcd(:,:,:) = 0.0
ENDIF
ener(:,:,:) = 0.0
sqal(:,:,:) = 0.0
qal(:,:,:,:) = 0.0
......@@ -574,10 +559,10 @@ CONTAINS
!---> atom and angular momentum
IF (.not.sliceplot%slice) THEN
CALL eparas(ispin,atoms,noccbd,mpi,ikpt,noccbd,we,eig,&
skip_t,l_evp,eigVecCoeffs,usdus,&
ncore,banddos%l_mcd,m_mcd,enerlo(1,1,ispin),sqlo(1,1,ispin),&
skip_t,l_evp,eigVecCoeffs,usdus,mcd,&
banddos%l_mcd,enerlo(1,1,ispin),sqlo(1,1,ispin),&
ener(0,1,ispin),sqal(0,1,ispin),&
qal(0:,:,:,ispin),mcd)
qal(0:,:,:,ispin))
IF (noco%l_mperp.AND.(ispin == jsp_end)) THEN
CALL qal_21(atoms,input,noccbd,we,noco,eigVecCoeffs,denCoeffsOffdiag,qal,qmat)
......@@ -661,7 +646,7 @@ CONTAINS
!--dw now write k-point data to tmp_dos
CALL write_dos(eig_id,ikpt,jspin,qal(:,:,:,jspin),qvac(:,:,ikpt,jspin),qis(:,ikpt,jspin),&
qvlay(:,:,:,ikpt,jspin),qstars,ksym,jsym,mcd,slab%qintsl,&
qvlay(:,:,:,ikpt,jspin),qstars,ksym,jsym,mcd%mcd,slab%qintsl,&
slab%qmtsl(:,:),qmtp(:,:),orbcomp)
CALL timestop("cdnval: write_info")
......@@ -698,8 +683,7 @@ CONTAINS
CALL timestart("cdnval: dos")
IF (mpi%irank==0) THEN
CALL doswrite(eig_id,dimension,kpts,atoms,vacuum,input,banddos,&
sliceplot,noco,sym,cell,banddos%l_mcd,ncored,ncore,e_mcd,&
results%ef,results%bandgap,slab%nsld,oneD)
sliceplot,noco,sym,cell,mcd,ncored,results,slab%nsld,oneD)
IF (banddos%dos.AND.(banddos%ndir.EQ.-3)) THEN
CALL Ek_write_sl(eig_id,dimension,kpts,atoms,vacuum,input,jspin,sym,cell,slab)
END IF
......
cdn/eparas.f90
View file @ 1737a5bf
......@@ -24,13 +24,14 @@ MODULE m_eparas
!
CONTAINS
SUBROUTINE eparas(jsp,atoms,noccbd, mpi,ikpt,ne,we,eig,skip_t,l_evp,eigVecCoeffs,&
usdus, ncore,l_mcd,m_mcd, enerlo,sqlo,ener,sqal,qal,mcd)
usdus,mcd,l_mcd,enerlo,sqlo,ener,sqal,qal)
USE m_types
IMPLICIT NONE
TYPE(t_usdus),INTENT(IN) :: usdus
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_eigVecCoeffs),INTENT(IN) :: eigVecCoeffs
TYPE(t_mcd),INTENT(INOUT) :: mcd
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: noccbd,jsp
......@@ -38,14 +39,11 @@ CONTAINS
LOGICAL, INTENT (IN) :: l_mcd,l_evp
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: ncore(atoms%ntype)
REAL, INTENT (IN) :: eig(:)!(dimension%neigd),
REAL, INTENT (IN) :: we(noccbd)
COMPLEX, INTENT (IN) :: m_mcd(:,:,:,:)!(dimension%nstd,(3+1)**2,3*ntypd ,2)
REAL, INTENT (INOUT) :: enerlo(atoms%nlod,atoms%ntype),sqlo(atoms%nlod,atoms%ntype)
REAL, INTENT (INOUT) :: ener(0:3,atoms%ntype),sqal(0:3,atoms%ntype)
REAL, INTENT (INOUT) :: qal(0:,:,:)!(0:3,atoms%ntype,dimension%neigd)
REAL, INTENT (INOUT) :: mcd(:,:,:)!(3*atoms%ntype,dimension%nstd,dimension%neigd)
! ..
! .. Local Scalars ..
......@@ -64,7 +62,7 @@ CONTAINS
IF ((ikpt.LE.mpi%isize).AND..NOT.l_evp) THEN
IF (l_mcd) THEN
mcd(:,:,:) = 0.0
mcd%mcd(:,:,:) = 0.0
ENDIF
ener(:,:) = 0.0
sqal(:,:) = 0.0
......@@ -101,14 +99,14 @@ CONTAINS
sumab= sumab + eigVecCoeffs%acof(i,lm,natom,jsp) *CONJG(eigVecCoeffs%bcof(i,lm,natom,jsp))
sumba= sumba + eigVecCoeffs%bcof(i,lm,natom,jsp) *CONJG(eigVecCoeffs%acof(i,lm,natom,jsp))
ENDDO
DO icore = 1, ncore(n)
DO icore = 1, mcd%ncore(n)
DO ipol = 1, 3
index = 3*(n-1) + ipol
mcd(index,icore,i)=mcd(index,icore,i) + fac*(&
suma * CONJG(m_mcd(icore,lm+1,index,1))*m_mcd(icore,lm+1,index,1) +&
sumb * CONJG(m_mcd(icore,lm+1,index,2))*m_mcd(icore,lm+1,index,2) +&
sumab* CONJG(m_mcd(icore,lm+1,index,2))*m_mcd(icore,lm+1,index,1) +&
sumba* CONJG(m_mcd(icore,lm+1,index,1))*m_mcd(icore,lm+1,index,2) )
mcd%mcd(index,icore,i)=mcd%mcd(index,icore,i) + fac*(&
suma * CONJG(mcd%m_mcd(icore,lm+1,index,1))*mcd%m_mcd(icore,lm+1,index,1) +&
sumb * CONJG(mcd%m_mcd(icore,lm+1,index,2))*mcd%m_mcd(icore,lm+1,index,2) +&
sumab* CONJG(mcd%m_mcd(icore,lm+1,index,2))*mcd%m_mcd(icore,lm+1,index,1) +&
sumba* CONJG(mcd%m_mcd(icore,lm+1,index,1))*mcd%m_mcd(icore,lm+1,index,2) )
ENDDO
ENDDO
ENDIF ! end MCD
......
dos/doswrite.f90
View file @ 1737a5bf
......@@ -11,13 +11,8 @@ MODULE m_doswrite
!-- now read data from tmp_dos and write to vacdos&dosinp .. dw
!
CONTAINS
SUBROUTINE doswrite(&
& eig_id,DIMENSION,kpts,atoms,vacuum,&
& input,banddos,&
& sliceplot,noco,sym,&
& cell,&
& l_mcd,ncored,ncore,e_mcd,&
& efermi,bandgap,nsld,oneD)
SUBROUTINE doswrite(eig_id,DIMENSION,kpts,atoms,vacuum,input,banddos,&
sliceplot,noco,sym,cell,mcd,ncored,results,nsld,oneD)
USE m_eig66_io,ONLY:read_dos,read_eig
USE m_evaldos
USE m_cdninf
......@@ -35,19 +30,13 @@ CONTAINS
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_kpts),INTENT(IN) :: kpts
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_mcd),INTENT(IN) :: mcd
TYPE(t_results),INTENT(IN) :: results
! .. Scalar Arguments ..
INTEGER,PARAMETER :: n2max=13
INTEGER, INTENT (IN) :: nsld,eig_id
INTEGER, INTENT (IN) :: ncored
REAL, INTENT (IN) :: efermi, bandgap
LOGICAL, INTENT (IN) :: l_mcd
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: ncore(atoms%ntype)
REAL, INTENT(IN) :: e_mcd(atoms%ntype,input%jspins,ncored)
!-odim
!+odim
! locals
INTEGER :: jsym(DIMENSION%neigd),ksym(DIMENSION%neigd)
......@@ -105,20 +94,13 @@ CONTAINS
ENDIF
DO ikpt=1,kpts%nkpt
call read_eig(eig_id,ikpt,kspin,&
neig=ne,eig=eig)
call read_dos(eig_id,ikpt,kspin,&
& qal(:,:,:,kspin),qvac(:,:,ikpt,kspin),&
& qis(:,ikpt,kspin),&
& qvlay(:,:,:),qstars,ksym,jsym)
call read_eig(eig_id,ikpt,kspin,neig=ne,eig=eig)
call read_dos(eig_id,ikpt,kspin,qal(:,:,:,kspin),qvac(:,:,ikpt,kspin),&
qis(:,ikpt,kspin),qvlay(:,:,:),qstars,ksym,jsym)
CALL cdninf(&
& input,sym,noco,kspin,atoms,&
& vacuum,sliceplot,banddos,ikpt,kpts%bk(:,ikpt),&
& kpts%wtkpt(ikpt),cell,kpts,&
& ne,eig,qal(0:,:,:,kspin),qis,qvac,&
& qvlay(:,:,:),&
& qstars,ksym,jsym)
CALL cdninf(input,sym,noco,kspin,atoms,vacuum,sliceplot,banddos,ikpt,kpts%bk(:,ikpt),&
kpts%wtkpt(ikpt),cell,kpts,ne,eig,qal(0:,:,:,kspin),qis,qvac,&
qvlay(:,:,:),qstars,ksym,jsym)
ENDDO
ENDDO ! end spin loop (kspin = 1,input%jspins)
......@@ -135,10 +117,9 @@ CONTAINS
!
!
IF (banddos%dos.AND.(banddos%ndir.LT.0)) THEN
CALL evaldos(&
& eig_id,input,banddos,vacuum,kpts,atoms,sym,noco,oneD,cell,&
& DIMENSION,efermi,bandgap,&
& l_mcd,ncored,ncore,e_mcd,nsld)
CALL evaldos(eig_id,input,banddos,vacuum,kpts,atoms,sym,noco,oneD,cell,&
DIMENSION,results%ef,results%bandgap,&
banddos%l_mcd,ncored,mcd%ncore,mcd%e_mcd,nsld)
ENDIF
!
! Now write to vacwave if nstm=3
......
orbdep/mcd_init.f90
View file @ 1737a5bf
MODULE m_mcdinit
CONTAINS
SUBROUTINE mcd_init(atoms,input,DIMENSION,&
vr,g,f,emcd_up,emcd_lo,itype,jspin, ncore,e_mcd,m_mcd)
SUBROUTINE mcd_init(atoms,input,DIMENSION,vr,g,f,mcd,itype,jspin)
!-----------------------------------------------------------------------
!
......@@ -22,6 +21,7 @@ CONTAINS
TYPE(t_dimension),INTENT(IN) :: DIMENSION
TYPE(t_input),INTENT(IN) :: input
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_mcd),INTENT(INOUT) :: mcd
INTEGER, PARAMETER :: l_max = 3
......@@ -29,13 +29,9 @@ CONTAINS
INTEGER, INTENT (IN) :: itype
INTEGER, INTENT (IN) :: jspin
REAL, INTENT (IN) :: emcd_up,emcd_lo
REAL, INTENT (IN) :: vr(atoms%jmtd,atoms%ntype,input%jspins)
REAL, INTENT (IN) :: f(atoms%jmtd,2,0:atoms%lmaxd,jspin:jspin)
REAL, INTENT (IN) :: g(atoms%jmtd,2,0:atoms%lmaxd,jspin:jspin)
INTEGER, INTENT (OUT) :: ncore(atoms%ntype)
REAL, INTENT (OUT) :: e_mcd(atoms%ntype,input%jspins,DIMENSION%nstd)
COMPLEX, INTENT (OUT) :: m_mcd(:,:,:,:)
! Locals ...
......@@ -55,7 +51,7 @@ CONTAINS
! core setup
ncore(itype) = 0
mcd%ncore(itype) = 0
bmu = 0.0
CALL setcor(itype,1,atoms,input,bmu, nst,kappa,nprnc,occ)
......@@ -85,7 +81,7 @@ CONTAINS
CALL differ(fn,fl,fj,c,atoms%zatom(itype),atoms%dx(itype),atoms%rmsh(1,itype),&
rn,d,DIMENSION%msh,vrd, e, a,b,ierr)
IF (ierr/=0) CALL juDFT_error("error in core-levels", calledby="mcd_init")
IF ( (e.LE.emcd_up).AND.(e.GE.emcd_lo) ) THEN
IF ( (e.LE.mcd%emcd_up).AND.(e.GE.mcd%emcd_lo) ) THEN
WRITE(*,*) 'good ev = ',e
n_core = n_core + 1
j_core(n_core) = fj
......@@ -112,7 +108,7 @@ CONTAINS
DO iri = 3*(itype-1)+1 , 3*(itype-1)+3
DO l = 1, (l_max+1)**2
DO icore = 1, DIMENSION%nstd
m_mcd(icore,l,iri,i) = CMPLX(0.0,0.0)
mcd%m_mcd(icore,l,iri,i) = CMPLX(0.0,0.0)
ENDDO
ENDDO
ENDDO
......@@ -145,13 +141,13 @@ CONTAINS
! write(*,*) j_core(icore),l_core(icore),l_max,ms
CALL nabla(itype,icore,atoms%jri(itype),atoms%dx(itype),DIMENSION%nstd,atoms%ntype,&
j_core(icore),l_core(icore),l_max,ms,atoms%rmsh(:,itype),gc(:,icore,ispin),&
gv(:,0:,ispin,i),dgv(:,0:,ispin,i), m_mcd(:,:,:,i) )
gv(:,0:,ispin,i),dgv(:,0:,ispin,i), mcd%m_mcd(:,:,:,i) )
ENDDO
DO i = 1, 2*icore*l_core(icore)
ncore(itype) = ncore(itype) + 1
IF (ncore(itype)>DIMENSION%nstd) CALL juDFT_error("dimension%nstd too small" ,calledby ="mcd_init")
e_mcd(itype,ispin,ncore(itype)) = e_mcd1(icore)
mcd%ncore(itype) = mcd%ncore(itype) + 1
IF (mcd%ncore(itype)>DIMENSION%nstd) CALL juDFT_error("dimension%nstd too small" ,calledby ="mcd_init")
mcd%e_mcd(itype,ispin,mcd%ncore(itype)) = e_mcd1(icore)
ENDDO
ENDDO
ENDDO
......@@ -164,8 +160,8 @@ CONTAINS
! DO i = 1, 2
! DO iri = 3*(itype-1)+1 , 3*(itype-1)+3
! write (*,*) iri
! DO icore = 1, ncore(itype)
! write (*,'(10f10.5)') (m_mcd(icore,l,iri,i),l=1,9)
! DO icore = 1, mcd%ncore(itype)
! write (*,'(10f10.5)') (mcd%m_mcd(icore,l,iri,i),l=1,9)
! ENDDO
! ENDDO
! ENDDO
......
types/types_cdnval.f90
View file @ 1737a5bf
......@@ -142,7 +142,19 @@ PRIVATE
PROCEDURE,PASS :: init => eigVecCoeffs_init
END TYPE t_eigVecCoeffs
PUBLIC t_orb, t_denCoeffs, t_denCoeffsOffdiag, t_force, t_slab, t_eigVecCoeffs
TYPE t_mcd
REAL :: emcd_lo, emcd_up
INTEGER, ALLOCATABLE :: ncore(:)
REAL, ALLOCATABLE :: e_mcd(:,:,:)
REAL, ALLOCATABLE :: mcd(:,:,:)
COMPLEX, ALLOCATABLE :: m_mcd(:,:,:,:)
CONTAINS
PROCEDURE,PASS :: init1 => mcd_init1
END TYPE t_mcd
PUBLIC t_orb, t_denCoeffs, t_denCoeffsOffdiag, t_force, t_slab, t_eigVecCoeffs, t_mcd
CONTAINS
......@@ -534,4 +546,36 @@ SUBROUTINE eigVecCoeffs_init(thisEigVecCoeffs,dimension,atoms,noco,jspin,noccbd)
END SUBROUTINE eigVecCoeffs_init
SUBROUTINE mcd_init1(thisMCD,banddos,dimension,input,atoms)
USE m_types_setup
IMPLICIT NONE
CLASS(t_mcd), INTENT(INOUT) :: thisMCD
TYPE(t_banddos), INTENT(IN) :: banddos
TYPE(t_dimension), INTENT(IN) :: dimension
TYPE(t_input), INTENT(IN) :: input
TYPE(t_atoms), INTENT(IN) :: atoms
ALLOCATE (thisMCD%ncore(atoms%ntype))
ALLOCATE (thisMCD%e_mcd(atoms%ntype,input%jspins,dimension%nstd))
IF (banddos%l_mcd) THEN
thisMCD%emcd_lo = banddos%e_mcd_lo
thisMCD%emcd_up = banddos%e_mcd_up
ALLOCATE (thisMCD%m_mcd(dimension%nstd,(3+1)**2,3*atoms%ntype,2))
ALLOCATE (thisMCD%mcd(3*atoms%ntype,dimension%nstd,dimension%neigd) )
IF (.NOT.banddos%dos) WRITE (*,*) 'For mcd-spectra set banddos%dos=T!'
ELSE
ALLOCATE (thisMCD%m_mcd(1,1,1,1))
ALLOCATE (thisMCD%mcd(1,1,1))
ENDIF
thisMCD%e_mcd = 0.0
thisMCD%mcd = 0.0
thisMCD%m_mcd = CMPLX(0.0,0.0)
END SUBROUTINE mcd_init1
END MODULE m_types_cdnval
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