Commit 1d247030 authored by Gregor Michalicek's avatar Gregor Michalicek

Introduce some more types to cdn/cdnval.F90

parent 5fbb6a4b
This diff is collapsed.
...@@ -8,38 +8,52 @@ MODULE m_int21 ...@@ -8,38 +8,52 @@ MODULE m_int21
! !
!----------------------------------------------------------- !-----------------------------------------------------------
CONTAINS CONTAINS
SUBROUTINE int_21(f,g,atoms,ityp,l, uun21,udn21,dun21,ddn21)
SUBROUTINE int_21(f,g,atoms,ityp,l,denCoeffsOffdiag)
USE m_types
IMPLICIT NONE
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_denCoeffsOffdiag), INTENT(INOUT) :: denCoeffsOffdiag
INTEGER, INTENT (IN) :: l,ityp
REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd)
REAL, INTENT (IN) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd)
CALL int_21_arrays(f,g,atoms,ityp,l,denCoeffsOffdiag%uu21n,denCoeffsOffdiag%ud21n,&
denCoeffsOffdiag%du21n,denCoeffsOffdiag%dd21n)
END SUBROUTINE int_21
SUBROUTINE int_21_arrays(f,g,atoms,ityp,l,uu21n,ud21n,du21n,dd21n)
USE m_intgr, ONLY : intgr3 USE m_intgr, ONLY : intgr3
USE m_types USE m_types
IMPLICIT NONE IMPLICIT NONE
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms), INTENT(IN) :: atoms
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: l,ityp INTEGER, INTENT (IN) :: l,ityp
REAL, INTENT (OUT):: uun21,udn21,dun21,ddn21
! ... Array Arguments
REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd) REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd)
REAL, INTENT (IN) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd) REAL, INTENT (IN) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd)
! ...local arrays REAL, INTENT (INOUT) :: uu21n(0:atoms%lmaxd,atoms%ntype),ud21n(0:atoms%lmaxd,atoms%ntype)
REAL uu_tmp(atoms%jri(ityp)) REAL, INTENT (INOUT) :: du21n(0:atoms%lmaxd,atoms%ntype),dd21n(0:atoms%lmaxd,atoms%ntype)
REAL uu_tmp(atoms%jri(ityp))
uu_tmp(:atoms%jri(ityp)) = f(:atoms%jri(ityp),1,l,2)*f(:atoms%jri(ityp),1,l,1)& uu_tmp(:atoms%jri(ityp)) = f(:atoms%jri(ityp),1,l,2)*f(:atoms%jri(ityp),1,l,1)&
+ f(:atoms%jri(ityp),2,l,2)*f(:atoms%jri(ityp),2,l,1) + f(:atoms%jri(ityp),2,l,2)*f(:atoms%jri(ityp),2,l,1)
CALL intgr3(uu_tmp,atoms%rmsh(:,ityp),atoms%dx(ityp),atoms%jri(ityp),uun21) CALL intgr3(uu_tmp,atoms%rmsh(:,ityp),atoms%dx(ityp),atoms%jri(ityp),uu21n(l,ityp))
uu_tmp(:atoms%jri(ityp)) = f(:atoms%jri(ityp),1,l,2)*g(:atoms%jri(ityp),1,l,1)& uu_tmp(:atoms%jri(ityp)) = f(:atoms%jri(ityp),1,l,2)*g(:atoms%jri(ityp),1,l,1)&
+ f(:atoms%jri(ityp),2,l,2)*g(:atoms%jri(ityp),2,l,1) + f(:atoms%jri(ityp),2,l,2)*g(:atoms%jri(ityp),2,l,1)
CALL intgr3(uu_tmp,atoms%rmsh(:,ityp),atoms%dx(ityp),atoms%jri(ityp),udn21) CALL intgr3(uu_tmp,atoms%rmsh(:,ityp),atoms%dx(ityp),atoms%jri(ityp),ud21n(l,ityp))
uu_tmp(:atoms%jri(ityp)) = g(:atoms%jri(ityp),1,l,2)*f(:atoms%jri(ityp),1,l,1)& uu_tmp(:atoms%jri(ityp)) = g(:atoms%jri(ityp),1,l,2)*f(:atoms%jri(ityp),1,l,1)&
+ g(:atoms%jri(ityp),2,l,2)*f(:atoms%jri(ityp),2,l,1) + g(:atoms%jri(ityp),2,l,2)*f(:atoms%jri(ityp),2,l,1)
CALL intgr3(uu_tmp,atoms%rmsh(:,ityp),atoms%dx(ityp),atoms%jri(ityp),dun21) CALL intgr3(uu_tmp,atoms%rmsh(:,ityp),atoms%dx(ityp),atoms%jri(ityp),du21n(l,ityp))
uu_tmp(:atoms%jri(ityp)) = g(:atoms%jri(ityp),1,l,2)*g(:atoms%jri(ityp),1,l,1)& uu_tmp(:atoms%jri(ityp)) = g(:atoms%jri(ityp),1,l,2)*g(:atoms%jri(ityp),1,l,1)&
+ g(:atoms%jri(ityp),2,l,2)*g(:atoms%jri(ityp),2,l,1) + g(:atoms%jri(ityp),2,l,2)*g(:atoms%jri(ityp),2,l,1)
CALL intgr3(uu_tmp,atoms%rmsh(:,ityp),atoms%dx(ityp),atoms%jri(ityp),ddn21) CALL intgr3(uu_tmp,atoms%rmsh(:,ityp),atoms%dx(ityp),atoms%jri(ityp),dd21n(l,ityp))
END SUBROUTINE int_21 END SUBROUTINE int_21_arrays
END MODULE m_int21 END MODULE m_int21
...@@ -6,17 +6,18 @@ MODULE m_int21lo ...@@ -6,17 +6,18 @@ MODULE m_int21lo
! spins (s). ! spins (s).
! Output is ..n21(l,itype), where .. is a combination of (u,d) and ! Output is ..n21(l,itype), where .. is a combination of (u,d) and
! ulo dependent on the (f,g) combination used. Also ..n12 and ! ulo dependent on the (f,g) combination used. Also ..n12 and
! uloulopn21 are calculated. ! uloulop21n are calculated.
! !
!----------------------------------------------------------- !-----------------------------------------------------------
CONTAINS CONTAINS
SUBROUTINE int_21lo(f,g,atoms,n, flo,ilo, uulon21,dulon21,uulon12,dulon12,uloulopn21) SUBROUTINE int_21lo(f,g,atoms,n, flo,ilo,denCoeffsOffdiag)
USE m_intgr, ONLY : intgr3 USE m_intgr, ONLY : intgr3
USE m_types USE m_types
USE m_types USE m_types
IMPLICIT NONE IMPLICIT NONE
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_denCoeffsOffdiag), INTENT(INOUT) :: denCoeffsOffdiag
! .. ! ..
! .. Scalar Arguments .. ! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: ilo,n INTEGER, INTENT (IN) :: ilo,n
...@@ -24,9 +25,6 @@ CONTAINS ...@@ -24,9 +25,6 @@ CONTAINS
REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd) REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd)
REAL, INTENT (IN) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd) REAL, INTENT (IN) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd)
REAL, INTENT (IN) :: flo(:,:,:,:)!(atoms%jmtd,2,atoms%nlod,dimension%jspd) REAL, INTENT (IN) :: flo(:,:,:,:)!(atoms%jmtd,2,atoms%nlod,dimension%jspd)
REAL, INTENT (OUT):: uulon21,uulon12
REAL, INTENT (OUT):: dulon21,dulon12
REAL, INTENT (OUT):: uloulopn21(atoms%nlod,atoms%nlod)
! ...local scalars ! ...local scalars
INTEGER iri,l,lp,ilop INTEGER iri,l,lp,ilop
...@@ -40,22 +38,22 @@ CONTAINS ...@@ -40,22 +38,22 @@ CONTAINS
DO iri = 1, atoms%jri(n) DO iri = 1, atoms%jri(n)
uu_tmp(iri) = f(iri,1,l,2)*flo(iri,1,ilo,1)+ f(iri,2,l,2)*flo(iri,2,ilo,1) uu_tmp(iri) = f(iri,1,l,2)*flo(iri,1,ilo,1)+ f(iri,2,l,2)*flo(iri,2,ilo,1)
ENDDO ENDDO
CALL intgr3(uu_tmp,atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),uulon21) CALL intgr3(uu_tmp,atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),denCoeffsOffdiag%uulo21n(ilo,n))
DO iri = 1, atoms%jri(n) DO iri = 1, atoms%jri(n)
uu_tmp(iri) = f(iri,1,l,1)*flo(iri,1,ilo,2)+ f(iri,2,l,1)*flo(iri,2,ilo,2) uu_tmp(iri) = f(iri,1,l,1)*flo(iri,1,ilo,2)+ f(iri,2,l,1)*flo(iri,2,ilo,2)
ENDDO ENDDO
CALL intgr3(uu_tmp,atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),uulon12) CALL intgr3(uu_tmp,atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),denCoeffsOffdiag%ulou21n(ilo,n))
! !
! --> norm of product of du and ulo: ! --> norm of product of du and ulo:
! !
DO iri = 1, atoms%jri(n) DO iri = 1, atoms%jri(n)
uu_tmp(iri) = g(iri,1,l,2)*flo(iri,1,ilo,1) + g(iri,2,l,2)*flo(iri,2,ilo,1) uu_tmp(iri) = g(iri,1,l,2)*flo(iri,1,ilo,1) + g(iri,2,l,2)*flo(iri,2,ilo,1)
ENDDO ENDDO
CALL intgr3(uu_tmp,atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),dulon21) CALL intgr3(uu_tmp,atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),denCoeffsOffdiag%dulo21n(ilo,n))
DO iri = 1, atoms%jri(n) DO iri = 1, atoms%jri(n)
uu_tmp(iri) = g(iri,1,l,1)*flo(iri,1,ilo,2) + g(iri,2,l,1)*flo(iri,2,ilo,2) uu_tmp(iri) = g(iri,1,l,1)*flo(iri,1,ilo,2) + g(iri,2,l,1)*flo(iri,2,ilo,2)
ENDDO ENDDO
CALL intgr3(uu_tmp,atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),dulon12) CALL intgr3(uu_tmp,atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),denCoeffsOffdiag%ulod21n(ilo,n))
! !
! --> norm of product of ulo and ulo': ! --> norm of product of ulo and ulo':
! !
...@@ -65,10 +63,10 @@ CONTAINS ...@@ -65,10 +63,10 @@ CONTAINS
DO iri = 1, atoms%jri(n) DO iri = 1, atoms%jri(n)
uu_tmp(iri) = flo(iri,1,ilo,2)*flo(iri,1,ilop,1) + flo(iri,2,ilo,2)*flo(iri,2,ilop,1) uu_tmp(iri) = flo(iri,1,ilo,2)*flo(iri,1,ilop,1) + flo(iri,2,ilo,2)*flo(iri,2,ilop,1)
ENDDO ENDDO
CALL intgr3(uu_tmp,atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),uloulopn21(ilo,ilop)) CALL intgr3(uu_tmp,atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),denCoeffsOffdiag%uloulop21n(ilo,ilop,n))
ELSE ELSE
uloulopn21(ilo,ilop) = 0.0 denCoeffsOffdiag%uloulop21n(ilo,ilop,n) = 0.0
ENDIF ENDIF
ENDDO ENDDO
......
...@@ -5,7 +5,7 @@ MODULE m_qal21 ...@@ -5,7 +5,7 @@ MODULE m_qal21
!*********************************************************************** !***********************************************************************
! !
CONTAINS CONTAINS
SUBROUTINE qal_21(atoms, input,noccbd,we,ccof, noco,acof,bcof,mt21,lo21,uloulopn21, qal,qmat) SUBROUTINE qal_21(atoms,input,noccbd,we,ccof,noco,acof,bcof,denCoeffsOffdiag,qal,qmat)
USE m_rotdenmat USE m_rotdenmat
USE m_types USE m_types
...@@ -19,13 +19,11 @@ CONTAINS ...@@ -19,13 +19,11 @@ CONTAINS
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT (INout) :: we(noccbd),qal(0:,:,:,:)!(0:3,atoms%ntype,DIMENSION%neigd,input%jspins) REAL, INTENT (INout) :: we(noccbd),qal(0:,:,:,:)!(0:3,atoms%ntype,DIMENSION%neigd,input%jspins)
REAL, INTENT (IN) :: uloulopn21(atoms%nlod,atoms%nlod,atoms%ntype)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat,input%jspins) COMPLEX, INTENT (IN) :: ccof(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat,input%jspins)
COMPLEX, INTENT (IN) :: acof(:,0:,:,:)!(noccbd,0:DIMENSION%lmd,atoms%nat,input%jspins) COMPLEX, INTENT (IN) :: acof(:,0:,:,:)!(noccbd,0:DIMENSION%lmd,atoms%nat,input%jspins)
COMPLEX, INTENT (IN) :: bcof(:,0:,:,:)!(noccbd,0:DIMENSION%lmd,atoms%nat,input%jspins) COMPLEX, INTENT (IN) :: bcof(:,0:,:,:)!(noccbd,0:DIMENSION%lmd,atoms%nat,input%jspins)
REAL, INTENT (OUT) :: qmat(0:,:,:,:)!(0:3,atoms%ntype,DIMENSION%neigd,4) REAL, INTENT (OUT) :: qmat(0:,:,:,:)!(0:3,atoms%ntype,DIMENSION%neigd,4)
TYPE (t_mt21), INTENT (IN) :: mt21(0:atoms%lmaxd,atoms%ntype) TYPE (t_denCoeffsOffdiag), INTENT (IN) :: denCoeffsOffdiag
TYPE (t_lo21), INTENT (IN) :: lo21(0:atoms%lmaxd,atoms%ntype)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
...@@ -67,8 +65,8 @@ CONTAINS ...@@ -67,8 +65,8 @@ CONTAINS
sumab = sumab + bcof(i,lm,natom,1) * CONJG(acof(i,lm,natom,input%jspins)) sumab = sumab + bcof(i,lm,natom,1) * CONJG(acof(i,lm,natom,input%jspins))
ENDDO atoms_loop ENDDO atoms_loop
ENDDO ms ENDDO ms
qal21(l,n,i) = sumaa * mt21(l,n)%uun + sumbb * mt21(l,n)%ddn +& qal21(l,n,i) = sumaa * denCoeffsOffdiag%uu21n(l,n) + sumbb * denCoeffsOffdiag%dd21n(l,n) +&
sumba * mt21(l,n)%dun + sumab * mt21(l,n)%udn sumba * denCoeffsOffdiag%du21n(l,n) + sumab * denCoeffsOffdiag%ud21n(l,n)
ENDDO ls ENDDO ls
nt1 = nt1 + atoms%neq(n) nt1 = nt1 + atoms%neq(n)
ENDDO types_loop ENDDO types_loop
...@@ -126,16 +124,16 @@ CONTAINS ...@@ -126,16 +124,16 @@ CONTAINS
l = atoms%llo(lo,ntyp) l = atoms%llo(lo,ntyp)
DO i = 1, noccbd DO i = 1, noccbd
qal21(l,ntyp,i)= qal21(l,ntyp,i) + & qal21(l,ntyp,i)= qal21(l,ntyp,i) + &
qaclo(i,lo,ntyp)*lo21(lo,ntyp)%uulon +& qaclo(i,lo,ntyp)*denCoeffsOffdiag%uulo21n(lo,ntyp) +&
qcloa(i,lo,ntyp)*lo21(lo,ntyp)%uloun +& qcloa(i,lo,ntyp)*denCoeffsOffdiag%ulou21n(lo,ntyp) +&
qclob(i,lo,ntyp)*lo21(lo,ntyp)%ulodn +& qclob(i,lo,ntyp)*denCoeffsOffdiag%ulod21n(lo,ntyp) +&
qbclo(i,lo,ntyp)*lo21(lo,ntyp)%dulon qbclo(i,lo,ntyp)*denCoeffsOffdiag%dulo21n(lo,ntyp)
END DO END DO
DO lop = 1,atoms%nlo(ntyp) DO lop = 1,atoms%nlo(ntyp)
IF (atoms%llo(lop,ntyp).EQ.l) THEN IF (atoms%llo(lop,ntyp).EQ.l) THEN
DO i = 1, noccbd DO i = 1, noccbd
qal21(l,ntyp,i)= qal21(l,ntyp,i) + & qal21(l,ntyp,i)= qal21(l,ntyp,i) + &
qlo(i,lop,lo,ntyp)*uloulopn21(lop,lo,ntyp) qlo(i,lop,lo,ntyp)*denCoeffsOffdiag%uloulop21n(lop,lo,ntyp)
ENDDO ENDDO
ENDIF ENDIF
ENDDO ENDDO
......
This diff is collapsed.
MODULE m_rhomt MODULE m_rhomt
CONTAINS CONTAINS
SUBROUTINE rhomt(atoms, we,ne,acof,bcof,uu,dd,du) SUBROUTINE rhomt(atoms,we,ne,acof,bcof,denCoeffs,ispin)
! *************************************************************** ! ***************************************************************
! perform the sum over m (for each l) and bands to set up the ! perform the sum over m (for each l) and bands to set up the
! coefficient of spherical charge densities in subroutine ! coefficient of spherical charge densities in subroutine
...@@ -10,22 +10,15 @@ CONTAINS ...@@ -10,22 +10,15 @@ CONTAINS
USE m_types USE m_types
IMPLICIT NONE IMPLICIT NONE
TYPE(t_atoms),INTENT(IN) :: atoms INTEGER, INTENT(IN) :: ne, ispin
! .. COMPLEX, INTENT(IN) :: acof(:,0:,:)!(nobd,0:lmaxd* (lmaxd+2),natd)
! .. Scalar Arguments .. COMPLEX, INTENT(IN) :: bcof(:,0:,:)
INTEGER, INTENT (IN) :: ne REAL, INTENT(IN) :: we(:)!(nobd)
! .. TYPE(t_atoms), INTENT(IN) :: atoms
! .. Array Arguments .. TYPE(t_denCoeffs), INTENT(INOUT) :: denCoeffs
COMPLEX, INTENT (IN) :: acof(:,0:,:)!(nobd,0:lmaxd* (lmaxd+2),natd)
COMPLEX, INTENT (IN) :: bcof(:,0:,:)
REAL, INTENT (IN) :: we(:)!(nobd)
REAL, INTENT (INOUT) :: dd(0:atoms%lmaxd,atoms%ntype)
REAL, INTENT (INOUT) :: du(0:atoms%lmaxd,atoms%ntype)
REAL, INTENT (INOUT) :: uu(0:atoms%lmaxd,atoms%ntype)
! ..
! .. Local Scalars ..
INTEGER i,l,lm ,n,na,natom,m INTEGER i,l,lm ,n,na,natom,m
! ..
natom = 0 natom = 0
DO n = 1,atoms%ntype DO n = 1,atoms%ntype
DO na = 1,atoms%neq(n) DO na = 1,atoms%neq(n)
...@@ -36,9 +29,9 @@ CONTAINS ...@@ -36,9 +29,9 @@ CONTAINS
lm = l* (l+1) + m lm = l* (l+1) + m
! -----> sum over occupied bands ! -----> sum over occupied bands
DO i = 1,ne DO i = 1,ne
uu(l,n) = uu(l,n) + we(i)* REAL(acof(i,lm,natom)*CONJG(acof(i,lm,natom))) denCoeffs%uu(l,n,ispin) = denCoeffs%uu(l,n,ispin) + we(i) * REAL(acof(i,lm,natom)*CONJG(acof(i,lm,natom)))
dd(l,n) = dd(l,n) + we(i)* REAL(bcof(i,lm,natom)*CONJG(bcof(i,lm,natom))) denCoeffs%dd(l,n,ispin) = denCoeffs%dd(l,n,ispin) + we(i) * REAL(bcof(i,lm,natom)*CONJG(bcof(i,lm,natom)))
du(l,n) = du(l,n) + we(i)* REAL(acof(i,lm,natom)*CONJG(bcof(i,lm,natom))) denCoeffs%du(l,n,ispin) = denCoeffs%du(l,n,ispin) + we(i) * REAL(acof(i,lm,natom)*CONJG(bcof(i,lm,natom)))
ENDDO ENDDO
ENDDO ENDDO
ENDDO ENDDO
......
...@@ -7,7 +7,7 @@ MODULE m_rhomt21 ...@@ -7,7 +7,7 @@ MODULE m_rhomt21
! FF ! FF
! *************************************************************** ! ***************************************************************
CONTAINS CONTAINS
SUBROUTINE rhomt21(atoms, we,ne,acof,bcof, ccof,mt21,lo21,uloulop21) SUBROUTINE rhomt21(atoms, we,ne,acof,bcof, ccof,denCoeffsOffdiag)
USE m_types USE m_types
IMPLICIT NONE IMPLICIT NONE
...@@ -21,9 +21,7 @@ CONTAINS ...@@ -21,9 +21,7 @@ CONTAINS
COMPLEX, INTENT (IN) :: bcof(:,0:,:,:) COMPLEX, INTENT (IN) :: bcof(:,0:,:,:)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:,:,:,:,:) !(-llod:llod,nobd,nlod,natd,jspd) COMPLEX, INTENT (IN) :: ccof(-atoms%llod:,:,:,:,:) !(-llod:llod,nobd,nlod,natd,jspd)
REAL, INTENT (IN) :: we(:)!(nobd) REAL, INTENT (IN) :: we(:)!(nobd)
TYPE (t_mt21), INTENT (INOUT) :: mt21(0:atoms%lmaxd,atoms%ntype) TYPE (t_denCoeffsOffdiag), INTENT (INOUT) :: denCoeffsOffdiag
TYPE (t_lo21), INTENT (INOUT) :: lo21(atoms%nlod,atoms%ntype)
COMPLEX, INTENT (INOUT) :: uloulop21(atoms%nlod,atoms%nlod,atoms%ntype)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
INTEGER i,l,lm ,itype,na,natom,lo,lop,m INTEGER i,l,lm ,itype,na,natom,lo,lop,m
...@@ -39,10 +37,10 @@ CONTAINS ...@@ -39,10 +37,10 @@ CONTAINS
lm = l* (l+1) + m lm = l* (l+1) + m
!---> sum over occupied bands !---> sum over occupied bands
DO i = 1,ne DO i = 1,ne
mt21(l,itype)%uu = mt21(l,itype)%uu + we(i)* CONJG(acof(i,lm,natom,2))*acof(i,lm,natom,1) denCoeffsOffdiag%uu21(l,itype) = denCoeffsOffdiag%uu21(l,itype) + we(i)* CONJG(acof(i,lm,natom,2))*acof(i,lm,natom,1)
mt21(l,itype)%ud = mt21(l,itype)%ud + we(i)* CONJG(acof(i,lm,natom,2))*bcof(i,lm,natom,1) denCoeffsOffdiag%ud21(l,itype) = denCoeffsOffdiag%ud21(l,itype) + we(i)* CONJG(acof(i,lm,natom,2))*bcof(i,lm,natom,1)
mt21(l,itype)%du = mt21(l,itype)%du + we(i)* CONJG(bcof(i,lm,natom,2))*acof(i,lm,natom,1) denCoeffsOffdiag%du21(l,itype) = denCoeffsOffdiag%du21(l,itype) + we(i)* CONJG(bcof(i,lm,natom,2))*acof(i,lm,natom,1)
mt21(l,itype)%dd = mt21(l,itype)%dd + we(i)* CONJG(bcof(i,lm,natom,2))*bcof(i,lm,natom,1) denCoeffsOffdiag%dd21(l,itype) = denCoeffsOffdiag%dd21(l,itype) + we(i)* CONJG(bcof(i,lm,natom,2))*bcof(i,lm,natom,1)
ENDDO ! i = 1,ne ENDDO ! i = 1,ne
ENDDO ! m = -l,l ENDDO ! m = -l,l
ENDDO ! l ENDDO ! l
...@@ -55,10 +53,10 @@ CONTAINS ...@@ -55,10 +53,10 @@ CONTAINS
DO m = -l,l DO m = -l,l
lm = l* (l+1) + m lm = l* (l+1) + m
DO i = 1,ne DO i = 1,ne
lo21(lo,itype)%uulo = lo21(lo,itype)%uulo + we(i)* CONJG(acof(i,lm,natom,2))*ccof(m,i,lo,natom,1) denCoeffsOffdiag%uulo21(lo,itype) = denCoeffsOffdiag%uulo21(lo,itype) + we(i)* CONJG(acof(i,lm,natom,2))*ccof(m,i,lo,natom,1)
lo21(lo,itype)%dulo = lo21(lo,itype)%dulo + we(i)* CONJG(bcof(i,lm,natom,2))*ccof(m,i,lo,natom,1) denCoeffsOffdiag%dulo21(lo,itype) = denCoeffsOffdiag%dulo21(lo,itype) + we(i)* CONJG(bcof(i,lm,natom,2))*ccof(m,i,lo,natom,1)
lo21(lo,itype)%ulou = lo21(lo,itype)%ulou + we(i)* CONJG(acof(i,lm,natom,1))*ccof(m,i,lo,natom,2) denCoeffsOffdiag%ulou21(lo,itype) = denCoeffsOffdiag%ulou21(lo,itype) + we(i)* CONJG(acof(i,lm,natom,1))*ccof(m,i,lo,natom,2)
lo21(lo,itype)%ulod = lo21(lo,itype)%ulod + we(i)* CONJG(bcof(i,lm,natom,1))*ccof(m,i,lo,natom,2) denCoeffsOffdiag%ulod21(lo,itype) = denCoeffsOffdiag%ulod21(lo,itype) + we(i)* CONJG(bcof(i,lm,natom,1))*ccof(m,i,lo,natom,2)
ENDDO ENDDO
ENDDO ENDDO
!---> contribution of local orbital - local orbital terms !---> contribution of local orbital - local orbital terms
...@@ -67,7 +65,7 @@ CONTAINS ...@@ -67,7 +65,7 @@ CONTAINS
IF (atoms%llo(lop,itype).EQ.l) THEN IF (atoms%llo(lop,itype).EQ.l) THEN
DO m = -l,l DO m = -l,l
DO i = 1,ne DO i = 1,ne
uloulop21(lop,lo,itype) = uloulop21(lop,lo,itype)+& denCoeffsOffdiag%uloulop21(lop,lo,itype) = denCoeffsOffdiag%uloulop21(lop,lo,itype)+&
we(i)*CONJG(ccof(m,i,lop,natom,2))*ccof(m,i,lo, natom,1) we(i)*CONJG(ccof(m,i,lop,natom,2))*ccof(m,i,lo, natom,1)
ENDDO ! i = 1,ne ENDDO ! i = 1,ne
ENDDO ! m = -l,l ENDDO ! m = -l,l
......
...@@ -14,24 +14,20 @@ MODULE m_rhomtlo ...@@ -14,24 +14,20 @@ MODULE m_rhomtlo
!*********************************************************************** !***********************************************************************
! !
CONTAINS CONTAINS
SUBROUTINE rhomtlo(atoms, ne,we,acof,bcof,ccof, aclo,bclo,cclo) SUBROUTINE rhomtlo(atoms, ne,we,acof,bcof,ccof,denCoeffs,ispin)
USE m_types USE m_types
IMPLICIT NONE IMPLICIT NONE
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
! .. TYPE(t_denCoeffs),INTENT(INOUT) :: denCoeffs
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: ne INTEGER, INTENT (IN) :: ne, ispin
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: we(:)!(nobd) REAL, INTENT (IN) :: we(:)!(nobd)
COMPLEX, INTENT (IN) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (IN) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (IN) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (IN) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:,:,:,:)!(-atoms%llod:llod,nobd,atoms%nlod,atoms%nat) COMPLEX, INTENT (IN) :: ccof(-atoms%llod:,:,:,:)!(-atoms%llod:llod,nobd,atoms%nlod,atoms%nat)
REAL, INTENT (INOUT):: aclo(atoms%nlod,atoms%ntype),bclo(atoms%nlod,atoms%ntype)
REAL, INTENT (INOUT):: cclo(atoms%nlod,atoms%nlod,atoms%ntype)
! ..
! .. Local Scalars ..
INTEGER i,l,lm,lo,lop ,natom,nn,ntyp,m INTEGER i,l,lm,lo,lop ,natom,nn,ntyp,m
! .. ! ..
...@@ -48,9 +44,9 @@ CONTAINS ...@@ -48,9 +44,9 @@ CONTAINS
DO m = -l,l DO m = -l,l
lm = l* (l+1) + m lm = l* (l+1) + m
DO i = 1,ne DO i = 1,ne
aclo(lo,ntyp) = aclo(lo,ntyp) + we(i)*2*& denCoeffs%aclo(lo,ntyp,ispin) = denCoeffs%aclo(lo,ntyp,ispin) + we(i)*2*&
real(conjg(acof(i,lm,natom))*ccof(m,i,lo,natom)) real(conjg(acof(i,lm,natom))*ccof(m,i,lo,natom))
bclo(lo,ntyp) = bclo(lo,ntyp) + we(i)*2*& denCoeffs%bclo(lo,ntyp,ispin) = denCoeffs%bclo(lo,ntyp,ispin) + we(i)*2*&
real(conjg(bcof(i,lm,natom))*ccof(m,i,lo,natom)) real(conjg(bcof(i,lm,natom))*ccof(m,i,lo,natom))
END DO END DO
END DO END DO
...@@ -60,7 +56,7 @@ CONTAINS ...@@ -60,7 +56,7 @@ CONTAINS
IF (atoms%llo(lop,ntyp).EQ.l) THEN IF (atoms%llo(lop,ntyp).EQ.l) THEN
DO m = -l,l DO m = -l,l
DO i = 1,ne DO i = 1,ne
cclo(lop,lo,ntyp) = cclo(lop,lo,ntyp) + we(i)*& denCoeffs%cclo(lop,lo,ntyp,ispin) = denCoeffs%cclo(lop,lo,ntyp,ispin) + we(i)*&
real(conjg(ccof(m,i,lop,natom))*ccof(m,i,lo ,natom)) real(conjg(ccof(m,i,lop,natom))*ccof(m,i,lo ,natom))
END DO END DO
END DO END DO
......
MODULE m_rhonmt MODULE m_rhonmt
CONTAINS CONTAINS
SUBROUTINE rhonmt(atoms,sphhar, we,ne,sym, acof,bcof,& SUBROUTINE rhonmt(atoms,sphhar,we,ne,sym, acof,bcof,denCoeffs,ispin)
uunmt,ddnmt,udnmt,dunmt)
! ************************************************************* ! *************************************************************
! subroutine sets up the coefficients of non-sphereical ! subroutine sets up the coefficients of non-sphereical
! muffin-tin density c.l.fu ! muffin-tin density c.l.fu
...@@ -9,21 +8,17 @@ CONTAINS ...@@ -9,21 +8,17 @@ CONTAINS
USE m_gaunt,ONLY:gaunt1 USE m_gaunt,ONLY:gaunt1
USE m_types USE m_types
IMPLICIT NONE IMPLICIT NONE
TYPE(t_sym),INTENT(IN) :: sym TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_sphhar),INTENT(IN) :: sphhar TYPE(t_sphhar), INTENT(IN) :: sphhar
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms), INTENT(IN) :: atoms
! .. TYPE(t_denCoeffs), INTENT(INOUT) :: denCoeffs
! .. Scalar Arguments ..
INTEGER,INTENT(IN) :: ne INTEGER, INTENT(IN) :: ne, ispin
! ..
! .. Array Arguments ..
COMPLEX, INTENT(IN) :: acof(:,0:,:)!(nobd,0:lmaxd* (lmaxd+2),natd) COMPLEX, INTENT(IN) :: acof(:,0:,:)!(nobd,0:lmaxd* (lmaxd+2),natd)
COMPLEX, INTENT(IN) :: bcof(:,0:,:) COMPLEX, INTENT(IN) :: bcof(:,0:,:)
REAL, INTENT(IN) :: we(:)!(nobd) REAL, INTENT(IN) :: we(:)!(nobd)
REAL,INTENT(INOUT) :: ddnmt(0:,:,:)!(0:(lmaxd* (lmaxd+3))/2,nlhd,ntypd)
REAL,INTENT(INOUT) :: dunmt(0:,:,:)
REAL,INTENT(INOUT) :: udnmt(0:,:,:)
REAL,INTENT(INOUT) :: uunmt(0:,:,:)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
COMPLEX cconst,cil,cmv,ci COMPLEX cconst,cil,cmv,ci
...@@ -78,14 +73,14 @@ CONTAINS ...@@ -78,14 +73,14 @@ CONTAINS
DO na = 1,atoms%neq(nn) DO na = 1,atoms%neq(nn)
nt = nt + 1 nt = nt + 1
IF (atoms%ntypsy(nt).EQ.ns) THEN IF (atoms%ntypsy(nt).EQ.ns) THEN
DO nb = 1,ne DO nb = 1,ne
uunmt(llp,lh,nn) = uunmt(llp,lh,nn)& denCoeffs%uunmt(llp,lh,nn,ispin) = denCoeffs%uunmt(llp,lh,nn,ispin)&
+we(nb)*real(cconst*acof(nb,lm,nt)*conjg(acof(nb,lmp,nt))) +we(nb)*real(cconst*acof(nb,lm,nt)*conjg(acof(nb,lmp,nt)))