Commit f6a5ac87 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 913ced1e e99aaa5f
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
......
...@@ -7,7 +7,7 @@ ...@@ -7,7 +7,7 @@
MODULE m_pwden MODULE m_pwden
CONTAINS CONTAINS
SUBROUTINE pwden(stars,kpts,banddos,oneD, input,mpi,noco,cell,atoms,sym, & SUBROUTINE pwden(stars,kpts,banddos,oneD, input,mpi,noco,cell,atoms,sym, &
ikpt,jspin,lapw,ne,we,eig,den,qis,forces,f_b8,zMat) ikpt,jspin,lapw,ne,we,eig,den,qis,results,f_b8,zMat)
!^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ !^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
! In this subroutine the star function expansion coefficients of ! In this subroutine the star function expansion coefficients of
! the plane wave charge density is determined. ! the plane wave charge density is determined.
...@@ -93,6 +93,7 @@ CONTAINS ...@@ -93,6 +93,7 @@ CONTAINS
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_zMat),INTENT(IN) :: zMat TYPE(t_zMat),INTENT(IN) :: zMat
TYPE(t_potden),INTENT(INOUT) :: den TYPE(t_potden),INTENT(INOUT) :: den
TYPE(t_results),INTENT(INOUT) :: results
REAL,INTENT(IN) :: we(:) !(nobd) REAL,INTENT(IN) :: we(:) !(nobd)
REAL,INTENT(IN) :: eig(:)!(dimension%neigd) REAL,INTENT(IN) :: eig(:)!(dimension%neigd)
...@@ -102,7 +103,6 @@ CONTAINS ...@@ -102,7 +103,6 @@ CONTAINS
INTEGER,INTENT(IN) :: ikpt,jspin INTEGER,INTENT(IN) :: ikpt,jspin
REAL,INTENT(OUT) :: qis(:,:,:) !(dimension%neigd,kpts%nkpt,dimension%jspd) REAL,INTENT(OUT) :: qis(:,:,:) !(dimension%neigd,kpts%nkpt,dimension%jspd)
COMPLEX, INTENT (INOUT) :: f_b8(3,atoms%ntype) COMPLEX, INTENT (INOUT) :: f_b8(3,atoms%ntype)
REAL, INTENT (INOUT) :: forces(:,:,:) !(3,atoms%ntype,dimension%jspd)
! !
!-----> LOCAL VARIABLES !-----> LOCAL VARIABLES
! !
...@@ -650,7 +650,7 @@ CONTAINS ...@@ -650,7 +650,7 @@ CONTAINS
DO istr = 1 , stars%ng3_fft DO istr = 1 , stars%ng3_fft
ecwk(istr) = scale * ecwk(istr) / REAL( stars%nstr(istr) ) ecwk(istr) = scale * ecwk(istr) / REAL( stars%nstr(istr) )
ENDDO ENDDO
CALL force_b8(atoms,ecwk,stars, sym,cell, jspin, forces,f_b8) CALL force_b8(atoms,ecwk,stars, sym,cell, jspin, results%force,f_b8)
ENDIF ENDIF
ENDIF ENDIF
! !
......
...@@ -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
......
...@@ -2,7 +2,7 @@ MODULE m_abcof ...@@ -2,7 +2,7 @@ MODULE m_abcof
CONTAINS CONTAINS
SUBROUTINE abcof(input,atoms,sym, cell,lapw,ne,usdus,& SUBROUTINE abcof(input,atoms,sym, cell,lapw,ne,usdus,&
noco,jspin,oneD, acof,bcof,ccof,zMat,& noco,jspin,oneD, acof,bcof,ccof,zMat,&
eig,acoflo,bcoflo,e1cof,e2cof,aveccof,bveccof,cveccof) eig,force)
! ************************************************************ ! ************************************************************
! subroutine constructs the a,b coefficients of the linearized ! subroutine constructs the a,b coefficients of the linearized
! m.t. wavefunctions for each band and atom. c.l. fu ! m.t. wavefunctions for each band and atom. c.l. fu
...@@ -26,6 +26,7 @@ CONTAINS ...@@ -26,6 +26,7 @@ CONTAINS
TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_zMat),INTENT(IN) :: zMat TYPE(t_zMat),INTENT(IN) :: zMat
TYPE(t_force),OPTIONAL,INTENT(INOUT) :: force
! .. ! ..
! .. Scalar Arguments .. ! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: ne INTEGER, INTENT (IN) :: ne
...@@ -36,13 +37,6 @@ CONTAINS ...@@ -36,13 +37,6 @@ CONTAINS
COMPLEX, INTENT (OUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat) COMPLEX, INTENT (OUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,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(:)!(dimension%neigd)
COMPLEX, OPTIONAL, INTENT (OUT) :: acoflo(-atoms%llod:,:,:,:)
COMPLEX, OPTIONAL, INTENT (OUT) :: bcoflo(-atoms%llod:,:,:,:)
COMPLEX, OPTIONAL, INTENT (OUT) :: e1cof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, OPTIONAL, INTENT (OUT) :: e2cof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, OPTIONAL, INTENT (OUT) :: aveccof(:,:,0:,:)!(3,nobd,0:dimension%lmd,atoms%nat)
COMPLEX, OPTIONAL, INTENT (OUT) :: bveccof(:,:,0:,:)!(3,nobd,0:dimension%lmd,atoms%nat)
COMPLEX, OPTIONAL, INTENT (OUT) :: cveccof(:,-atoms%llod:,:,:,:)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
COMPLEX cexp,phase,c_0,c_1,c_2,ci COMPLEX cexp,phase,c_0,c_1,c_2,ci
...@@ -75,13 +69,13 @@ CONTAINS ...@@ -75,13 +69,13 @@ CONTAINS
bcof(:,:,:) = CMPLX(0.0,0.0) bcof(:,:,:) = CMPLX(0.0,0.0)
ccof(:,:,:,:) = CMPLX(0.0,0.0) ccof(:,:,:,:) = CMPLX(0.0,0.0)
IF(PRESENT(eig)) THEN IF(PRESENT(eig)) THEN
acoflo(:,:,:,:) = CMPLX(0.0,0.0) force%acoflo = CMPLX(0.0,0.0)
bcoflo(:,:,:,:) = CMPLX(0.0,0.0) force%bcoflo = CMPLX(0.0,0.0)
e1cof(:,:,:) = CMPLX(0.0,0.0) force%e1cof = CMPLX(0.0,0.0)
e2cof(:,:,:) = CMPLX(0.0,0.0) force%e2cof = CMPLX(0.0,0.0)
aveccof(:,:,:,:) = CMPLX(0.0,0.0) force%aveccof = CMPLX(0.0,0.0)
bveccof(:,:,:,:) = CMPLX(0.0,0.0) force%bveccof = CMPLX(0.0,0.0)
cveccof(:,:,:,:,:) = CMPLX(0.0,0.0) force%cveccof = CMPLX(0.0,0.0)
END IF END IF
! .. ! ..
!+APW_LO !+APW_LO
...@@ -121,7 +115,7 @@ CONTAINS ...@@ -121,7 +115,7 @@ CONTAINS
!$OMP& jspin,qss,& !$OMP& jspin,qss,&
!$OMP& apw,const,& !$OMP& apw,const,&
!$OMP& nbasf0,enough,& !$OMP& nbasf0,enough,&
!$OMP& acof,bcof,ccof,e1cof,e2cof,acoflo,bcoflo,aveccof,bveccof,cveccof) !$OMP& acof,bcof,ccof,force)
DO n = 1,atoms%ntype DO n = 1,atoms%ntype
CALL setabc1lo(atoms,n,usdus,jspin,alo1,blo1,clo1) CALL setabc1lo(atoms,n,usdus,jspin,alo1,blo1,clo1)
...@@ -246,18 +240,18 @@ CONTAINS ...@@ -246,18 +240,18 @@ CONTAINS
IF ((atoms%l_geo(n)).AND.(PRESENT(eig))) THEN IF ((atoms%l_geo(n)).AND.(PRESENT(eig))) THEN
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
e1cof(:ne,lm,natom) = e1cof(:ne,lm,natom) + c_1 * work_r(:ne) * s2h_e(:ne) force%e1cof(:ne,lm,natom) = force%e1cof(:ne,lm,natom) + c_1 * work_r(:ne) * s2h_e(:ne)
e2cof(:ne,lm,natom) = e2cof(:ne,lm,natom) + c_2 * work_r(:ne) * s2h_e(:ne) force%e2cof(:ne,lm,natom) = force%e2cof(:ne,lm,natom) + c_2 * work_r(:ne) * s2h_e(:ne)
DO i = 1,3 DO i = 1,3
aveccof(i,:ne,lm,natom) = aveccof(i,:ne,lm,natom) + c_1 * work_r(:ne) * fgp(i) force%aveccof(i,:ne,lm,natom) = force%aveccof(i,:ne,lm,natom) + c_1 * work_r(:ne) * fgp(i)
bveccof(i,:ne,lm,natom) = bveccof(i,:ne,lm,natom) + c_2 * work_r(:ne) * fgp(i) force%bveccof(i,:ne,lm,natom) = force%bveccof(i,:ne,lm,natom) + c_2 * work_r(:ne) * fgp(i)
END DO END DO
ELSE ELSE
e1cof(:ne,lm,natom) = e1cof(:ne,lm,natom) + c_1 * work_c(:ne) * s2h_e(:ne) force%e1cof(:ne,lm,natom) = force%e1cof(:ne,lm,natom) + c_1 * work_c(:ne) * s2h_e(:ne)
e2cof(:ne,lm,natom) = e2cof(:ne,lm,natom) + c_2 * work_c(:ne) * s2h_e(:ne) force%e2cof(:ne,lm,natom) = force%e2cof(:ne,lm,natom) + c_2 * work_c(:ne) * s2h_e(:ne)
DO i = 1,3 DO i = 1,3
aveccof(i,:ne,lm,natom) = aveccof(i,:ne,lm,natom) + c_1 * work_c(:ne) * fgp(i) force%aveccof(i,:ne,lm,natom) = force%aveccof(i,:ne,lm,natom) + c_1 * work_c(:ne) * fgp(i)
bveccof(i,:ne,lm,natom) = bveccof(i,:ne,lm,natom) + c_2 * work_c(:ne) * fgp(i) force%bveccof(i,:ne,lm,natom) = force%bveccof(i,:ne,lm,natom) + c_2 * work_c(:ne) * fgp(i)
END DO END DO
END IF END IF
ENDIF ENDIF
...@@ -272,11 +266,11 @@ CONTAINS ...@@ -272,11 +266,11 @@ CONTAINS
CALL CPP_BLAS_caxpy(ne,c_1,work_c,1, acof(1,lmp,jatom),1) CALL CPP_BLAS_caxpy(ne,c_1,work_c,1, acof(1,lmp,jatom),1)
CALL CPP_BLAS_caxpy(ne,c_2,work_c,1, bcof(1,lmp,jatom),1) CALL CPP_BLAS_caxpy(ne,c_2,work_c,1, bcof(1,lmp,jatom),1)
IF ((atoms%l_geo(n)).AND.(PRESENT(eig))) THEN IF ((atoms%l_geo(n)).AND.(PRESENT(eig))) THEN
CALL CPP_BLAS_caxpy(ne,c_1,work_c*s2h_e,1, e1cof(1,lmp,jatom),1) CALL CPP_BLAS_caxpy(ne,c_1,work_c*s2h_e,1, force%e1cof(1,lmp,jatom),1)
CALL CPP_BLAS_caxpy(ne,c_2,work_c*s2h_e,1, e2cof(1,lmp,jatom),1) CALL CPP_BLAS_caxpy(ne,c_2,work_c*s2h_e,1, force%e2cof(1,lmp,jatom),1)
DO i = 1,3 DO i = 1,3
CALL CPP_BLAS_caxpy(ne,c_1,work_c*fgp(i),1, aveccof(i,1,lmp,jatom),3) CALL CPP_BLAS_caxpy(ne,c_1,work_c*fgp(i),1, force%aveccof(i,1,lmp,jatom),3)
CALL CPP_BLAS_caxpy(ne,c_2,work_c*fgp(i),1, bveccof(i,1,lmp,jatom),3) CALL CPP_BLAS_caxpy(ne,c_2,work_c*fgp(i),1, force%bveccof(i,1,lmp,jatom),3)
END DO END DO
END IF END IF
ENDIF ENDIF
...@@ -288,7 +282,7 @@ CONTAINS ...@@ -288,7 +282,7 @@ CONTAINS
IF (k==lapw%kvec(nkvec,lo,natom)) THEN !check if this k-vector has LO attached IF (k==lapw%kvec(nkvec,lo,natom)) THEN !check if this k-vector has LO attached
CALL abclocdn(atoms,sym,noco,lapw,cell,ccchi(:,jspin),iintsp,phase,ylm,& CALL abclocdn(atoms,sym,noco,lapw,cell,ccchi(:,jspin),iintsp,phase,ylm,&
n,natom,k,nkvec,lo,ne,alo1,blo1,clo1,acof,bcof,ccof,zMat,& n,natom,k,nkvec,lo,ne,alo1,blo1,clo1,acof,bcof,ccof,zMat,&
fgp,acoflo,bcoflo,aveccof,bveccof,cveccof) fgp,force%acoflo,force%bcoflo,force%aveccof,force%bveccof,force%cveccof)
ENDIF ENDIF
ENDDO ENDDO
END DO END DO
...@@ -334,10 +328,10 @@ CONTAINS ...@@ -334,10 +328,10 @@ CONTAINS
DO ie = 1,ne DO ie = 1,ne
ccof(m,ie,ilo,jatom) = inv_f * cexp * CONJG( ccof(-m,ie,ilo,iatom)) ccof(m,ie,ilo,jatom) = inv_f * cexp * CONJG( ccof(-m,ie,ilo,iatom))
IF(PRESENT(eig)) THEN IF(PRESENT(eig)) THEN
acoflo(m,ie,ilo,jatom) = inv_f * cexp * CONJG(acoflo(-m,ie,ilo,iatom)) force%acoflo(m,ie,ilo,jatom) = inv_f * cexp * CONJG(force%acoflo(-m,ie,ilo,iatom))
bcoflo(m,ie,ilo,jatom) = inv_f * cexp * CONJG(bcoflo(-m,ie,ilo,iatom)) force%bcoflo(m,ie,ilo,jatom) = inv_f * cexp * CONJG(force%bcoflo(-m,ie,ilo,iatom))
DO i = 1,3 DO i = 1,3
cveccof(i,m,ie,ilo,jatom) = -inv_f * cexp * CONJG(cveccof(i,-m,ie,ilo,iatom)) force%cveccof(i,m,ie,ilo,jatom) = -inv_f * cexp * CONJG(force%cveccof(i,-m,ie,ilo,iatom))
END DO END DO
END IF END IF
ENDDO ENDDO
...@@ -355,11 +349,11 @@ CONTAINS ...@@ -355,11 +349,11 @@ CONTAINS
END DO END DO
IF ((atoms%l_geo(n)).AND.(PRESENT(eig))) THEN IF ((atoms%l_geo(n)).AND.(PRESENT(eig))) THEN
DO ie = 1,ne DO ie = 1,ne
e1cof(ie,lm,jatom) = inv_f * cexp * CONJG(e1cof(ie,lmp,iatom)) force%e1cof(ie,lm,jatom) = inv_f * cexp * CONJG(force%e1cof(ie,lmp,iatom))
e2cof(ie,lm,jatom) = inv_f * cexp * CONJG(e2cof(ie,lmp,iatom)) force%e2cof(ie,lm,jatom) = inv_f * cexp * CONJG(force%e2cof(ie,lmp,iatom))
DO i = 1,3 DO i = 1,3
aveccof(i,ie,lm,jatom) = -inv_f * cexp * CONJG(aveccof(i,ie,lmp,iatom)) force%aveccof(i,ie,lm,jatom) = -inv_f * cexp * CONJG(force%aveccof(i,ie,lmp,iatom))
bveccof(i,ie,lm,jatom) = -inv_f * cexp * CONJG(bveccof(i,ie,lmp,iatom)) force%bveccof(i,ie,lm,jatom) = -inv_f * cexp * CONJG(force%bveccof(i,ie,lmp,iatom))
END DO END DO
END DO END DO
END IF END IF
......
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,