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fleur
Commit f6a5ac87 authored by Daniel Wortmann's avatar Daniel Wortmann
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 913ced1e e99aaa5f
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cdn/cdnval.F90
View file @ f6a5ac87
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cdn/int_21.f90
View file @ f6a5ac87
......@@ -8,38 +8,52 @@ MODULE m_int21
!
!-----------------------------------------------------------
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_types
IMPLICIT NONE
TYPE(t_atoms),INTENT(IN) :: atoms
! ..
! .. Scalar Arguments ..
TYPE(t_atoms), INTENT(IN) :: atoms
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) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd)
! ...local arrays
REAL uu_tmp(atoms%jri(ityp))
REAL, INTENT (INOUT) :: uu21n(0:atoms%lmaxd,atoms%ntype),ud21n(0:atoms%lmaxd,atoms%ntype)
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)&
+ 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)&
+ 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)&
+ 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)&
+ 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
cdn/int_21lo.f90
View file @ f6a5ac87
......@@ -6,17 +6,18 @@ MODULE m_int21lo
! spins (s).
! Output is ..n21(l,itype), where .. is a combination of (u,d) and
! ulo dependent on the (f,g) combination used. Also ..n12 and
! uloulopn21 are calculated.
! uloulop21n are calculated.
!
!-----------------------------------------------------------
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_types
USE m_types
IMPLICIT NONE
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_denCoeffsOffdiag), INTENT(INOUT) :: denCoeffsOffdiag
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: ilo,n
......@@ -24,9 +25,6 @@ CONTAINS
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) :: 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
INTEGER iri,l,lp,ilop
......@@ -40,22 +38,22 @@ CONTAINS
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)
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)
uu_tmp(iri) = f(iri,1,l,1)*flo(iri,1,ilo,2)+ f(iri,2,l,1)*flo(iri,2,ilo,2)
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:
!
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)
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)
uu_tmp(iri) = g(iri,1,l,1)*flo(iri,1,ilo,2) + g(iri,2,l,1)*flo(iri,2,ilo,2)
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':
!
......@@ -65,10 +63,10 @@ CONTAINS
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)
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
uloulopn21(ilo,ilop) = 0.0
denCoeffsOffdiag%uloulop21n(ilo,ilop,n) = 0.0
ENDIF
ENDDO
......
cdn/pwden.F90
View file @ f6a5ac87
......@@ -7,7 +7,7 @@
MODULE m_pwden
CONTAINS
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
! the plane wave charge density is determined.
......@@ -93,6 +93,7 @@ CONTAINS
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_zMat),INTENT(IN) :: zMat
TYPE(t_potden),INTENT(INOUT) :: den
TYPE(t_results),INTENT(INOUT) :: results
REAL,INTENT(IN) :: we(:) !(nobd)
REAL,INTENT(IN) :: eig(:)!(dimension%neigd)
......@@ -102,7 +103,6 @@ CONTAINS
INTEGER,INTENT(IN) :: ikpt,jspin
REAL,INTENT(OUT) :: qis(:,:,:) !(dimension%neigd,kpts%nkpt,dimension%jspd)
COMPLEX, INTENT (INOUT) :: f_b8(3,atoms%ntype)
REAL, INTENT (INOUT) :: forces(:,:,:) !(3,atoms%ntype,dimension%jspd)
!
!-----> LOCAL VARIABLES
!
......@@ -650,7 +650,7 @@ CONTAINS
DO istr = 1 , stars%ng3_fft
ecwk(istr) = scale * ecwk(istr) / REAL( stars%nstr(istr) )
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
!
......
cdn/qal_21.f90
View file @ f6a5ac87
......@@ -5,7 +5,7 @@ MODULE m_qal21
!***********************************************************************
!
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_types
......@@ -19,13 +19,11 @@ CONTAINS
! ..
! .. Array Arguments ..
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) :: acof(:,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)
TYPE (t_mt21), INTENT (IN) :: mt21(0:atoms%lmaxd,atoms%ntype)
TYPE (t_lo21), INTENT (IN) :: lo21(0:atoms%lmaxd,atoms%ntype)
TYPE (t_denCoeffsOffdiag), INTENT (IN) :: denCoeffsOffdiag
! ..
! .. Local Scalars ..
......@@ -67,8 +65,8 @@ CONTAINS
sumab = sumab + bcof(i,lm,natom,1) * CONJG(acof(i,lm,natom,input%jspins))
ENDDO atoms_loop
ENDDO ms
qal21(l,n,i) = sumaa * mt21(l,n)%uun + sumbb * mt21(l,n)%ddn +&
sumba * mt21(l,n)%dun + sumab * mt21(l,n)%udn
qal21(l,n,i) = sumaa * denCoeffsOffdiag%uu21n(l,n) + sumbb * denCoeffsOffdiag%dd21n(l,n) +&
sumba * denCoeffsOffdiag%du21n(l,n) + sumab * denCoeffsOffdiag%ud21n(l,n)
ENDDO ls
nt1 = nt1 + atoms%neq(n)
ENDDO types_loop
......@@ -126,16 +124,16 @@ CONTAINS
l = atoms%llo(lo,ntyp)
DO i = 1, noccbd
qal21(l,ntyp,i)= qal21(l,ntyp,i) + &
qaclo(i,lo,ntyp)*lo21(lo,ntyp)%uulon +&
qcloa(i,lo,ntyp)*lo21(lo,ntyp)%uloun +&
qclob(i,lo,ntyp)*lo21(lo,ntyp)%ulodn +&
qbclo(i,lo,ntyp)*lo21(lo,ntyp)%dulon
qaclo(i,lo,ntyp)*denCoeffsOffdiag%uulo21n(lo,ntyp) +&
qcloa(i,lo,ntyp)*denCoeffsOffdiag%ulou21n(lo,ntyp) +&
qclob(i,lo,ntyp)*denCoeffsOffdiag%ulod21n(lo,ntyp) +&
qbclo(i,lo,ntyp)*denCoeffsOffdiag%dulo21n(lo,ntyp)
END DO
DO lop = 1,atoms%nlo(ntyp)
IF (atoms%llo(lop,ntyp).EQ.l) THEN
DO i = 1, noccbd
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
ENDIF
ENDDO
......
cdn_mt/abcof.F90
View file @ f6a5ac87
......@@ -2,7 +2,7 @@ MODULE m_abcof
CONTAINS
SUBROUTINE abcof(input,atoms,sym, cell,lapw,ne,usdus,&
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
! m.t. wavefunctions for each band and atom. c.l. fu
......@@ -26,6 +26,7 @@ CONTAINS
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_zMat),INTENT(IN) :: zMat
TYPE(t_force),OPTIONAL,INTENT(INOUT) :: force
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: ne
......@@ -36,13 +37,6 @@ CONTAINS
COMPLEX, INTENT (OUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (OUT) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%nat)
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 ..
COMPLEX cexp,phase,c_0,c_1,c_2,ci
......@@ -75,13 +69,13 @@ CONTAINS
bcof(:,:,:) = CMPLX(0.0,0.0)
ccof(:,:,:,:) = CMPLX(0.0,0.0)
IF(PRESENT(eig)) THEN
acoflo(:,:,:,:) = CMPLX(0.0,0.0)
bcoflo(:,:,:,:) = CMPLX(0.0,0.0)
e1cof(:,:,:) = CMPLX(0.0,0.0)
e2cof(:,:,:) = CMPLX(0.0,0.0)
aveccof(:,:,:,:) = CMPLX(0.0,0.0)
bveccof(:,:,:,:) = CMPLX(0.0,0.0)
cveccof(:,:,:,:,:) = CMPLX(0.0,0.0)
force%acoflo = CMPLX(0.0,0.0)
force%bcoflo = CMPLX(0.0,0.0)
force%e1cof = CMPLX(0.0,0.0)
force%e2cof = CMPLX(0.0,0.0)
force%aveccof = CMPLX(0.0,0.0)
force%bveccof = CMPLX(0.0,0.0)
force%cveccof = CMPLX(0.0,0.0)
END IF
! ..
!+APW_LO
......@@ -121,7 +115,7 @@ CONTAINS
!$OMP& jspin,qss,&
!$OMP& apw,const,&
!$OMP& nbasf0,enough,&
!$OMP& acof,bcof,ccof,e1cof,e2cof,acoflo,bcoflo,aveccof,bveccof,cveccof)
!$OMP& acof,bcof,ccof,force)
DO n = 1,atoms%ntype
CALL setabc1lo(atoms,n,usdus,jspin,alo1,blo1,clo1)
......@@ -246,18 +240,18 @@ CONTAINS
IF ((atoms%l_geo(n)).AND.(PRESENT(eig))) THEN
IF (zmat%l_real) THEN
e1cof(:ne,lm,natom) = 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%e1cof(:ne,lm,natom) = force%e1cof(:ne,lm,natom) + c_1 * 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
aveccof(i,:ne,lm,natom) = 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%aveccof(i,:ne,lm,natom) = force%aveccof(i,:ne,lm,natom) + c_1 * 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
ELSE
e1cof(:ne,lm,natom) = 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%e1cof(:ne,lm,natom) = force%e1cof(:ne,lm,natom) + c_1 * 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
aveccof(i,:ne,lm,natom) = 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%aveccof(i,:ne,lm,natom) = force%aveccof(i,:ne,lm,natom) + c_1 * 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 IF
ENDIF
......@@ -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_2,work_c,1, bcof(1,lmp,jatom),1)
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_2,work_c*s2h_e,1, e2cof(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, force%e2cof(1,lmp,jatom),1)
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_2,work_c*fgp(i),1, bveccof(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, force%bveccof(i,1,lmp,jatom),3)
END DO
END IF
ENDIF
......@@ -288,7 +282,7 @@ CONTAINS
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,&
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
ENDDO
END DO
......@@ -334,10 +328,10 @@ CONTAINS
DO ie = 1,ne
ccof(m,ie,ilo,jatom) = inv_f * cexp * CONJG( ccof(-m,ie,ilo,iatom))
IF(PRESENT(eig)) THEN
acoflo(m,ie,ilo,jatom) = inv_f * cexp * CONJG(acoflo(-m,ie,ilo,iatom))
bcoflo(m,ie,ilo,jatom) = inv_f * cexp * CONJG(bcoflo(-m,ie,ilo,iatom))
force%acoflo(m,ie,ilo,jatom) = inv_f * cexp * CONJG(force%acoflo(-m,ie,ilo,iatom))
force%bcoflo(m,ie,ilo,jatom) = inv_f * cexp * CONJG(force%bcoflo(-m,ie,ilo,iatom))
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 IF
ENDDO
......@@ -355,11 +349,11 @@ CONTAINS
END DO
IF ((atoms%l_geo(n)).AND.(PRESENT(eig))) THEN
DO ie = 1,ne
e1cof(ie,lm,jatom) = inv_f * cexp * CONJG(e1cof(ie,lmp,iatom))
e2cof(ie,lm,jatom) = inv_f * cexp * CONJG(e2cof(ie,lmp,iatom))
force%e1cof(ie,lm,jatom) = inv_f * cexp * CONJG(force%e1cof(ie,lmp,iatom))
force%e2cof(ie,lm,jatom) = inv_f * cexp * CONJG(force%e2cof(ie,lmp,iatom))
DO i = 1,3
aveccof(i,ie,lm,jatom) = -inv_f * cexp * CONJG(aveccof(i,ie,lmp,iatom))
bveccof(i,ie,lm,jatom) = -inv_f * cexp * CONJG(bveccof(i,ie,lmp,iatom))
force%aveccof(i,ie,lm,jatom) = -inv_f * cexp * CONJG(force%aveccof(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 IF
......
cdn_mt/cdnmt.f90
View file @ f6a5ac87
This diff is collapsed.
cdn_mt/rhomt.f90
View file @ f6a5ac87
MODULE m_rhomt
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
! coefficient of spherical charge densities in subroutine
......@@ -10,22 +10,15 @@ CONTAINS
USE m_types
IMPLICIT NONE
TYPE(t_atoms),INTENT(IN) :: atoms
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: ne
! ..
! .. Array Arguments ..
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, INTENT(IN) :: ne, ispin
COMPLEX, INTENT(IN) :: acof(:,0:,:)!(nobd,0:lmaxd* (lmaxd+2),natd)
COMPLEX, INTENT(IN) :: bcof(:,0:,:)
REAL, INTENT(IN) :: we(:)!(nobd)
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_denCoeffs), INTENT(INOUT) :: denCoeffs
INTEGER i,l,lm ,n,na,natom,m
! ..
natom = 0
DO n = 1,atoms%ntype
DO na = 1,atoms%neq(n)
......@@ -36,9 +29,9 @@ CONTAINS
lm = l* (l+1) + m
! -----> sum over occupied bands
DO i = 1,ne
uu(l,n) = uu(l,n) + 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)))
du(l,n) = du(l,n) + we(i)* REAL(acof(i,lm,natom)*CONJG(bcof(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)))
denCoeffs%dd(l,n,ispin) = denCoeffs%dd(l,n,ispin) + we(i) * REAL(bcof(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
......
cdn_mt/rhomt21.f90
View file @ f6a5ac87
......@@ -7,7 +7,7 @@ MODULE m_rhomt21
! FF
! ***************************************************************
CONTAINS
SUBROUTINE rhomt21(atoms, we,ne,acof,bcof, ccof,mt21,lo21,uloulop21)
SUBROUTINE rhomt21(atoms, we,ne,acof,bcof, ccof,denCoeffsOffdiag)
USE m_types
IMPLICIT NONE
......@@ -21,9 +21,7 @@ CONTAINS
COMPLEX, INTENT (IN) :: bcof(:,0:,:,:)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:,:,:,:,:) !(-llod:llod,nobd,nlod,natd,jspd)
REAL, INTENT (IN) :: we(:)!(nobd)
TYPE (t_mt21), INTENT (INOUT) :: mt21(0:atoms%lmaxd,atoms%ntype)
TYPE (t_lo21), INTENT (INOUT) :: lo21(atoms%nlod,atoms%ntype)
COMPLEX, INTENT (INOUT) :: uloulop21(atoms%nlod,atoms%nlod,atoms%ntype)
TYPE (t_denCoeffsOffdiag), INTENT (INOUT) :: denCoeffsOffdiag
! ..
! .. Local Scalars ..
INTEGER i,l,lm ,itype,na,natom,lo,lop,m
......@@ -39,10 +37,10 @@ CONTAINS
lm = l* (l+1) + m
!---> sum over occupied bands
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)
mt21(l,itype)%ud = mt21(l,itype)%ud + 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)
mt21(l,itype)%dd = mt21(l,itype)%dd + we(i)* CONJG(bcof(i,lm,natom,2))*bcof(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)
denCoeffsOffdiag%ud21(l,itype) = denCoeffsOffdiag%ud21(l,itype) + we(i)* CONJG(acof(i,lm,natom,2))*bcof(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)
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 ! m = -l,l
ENDDO ! l
......@@ -55,10 +53,10 @@ CONTAINS
DO m = -l,l
lm = l* (l+1) + m
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)
lo21(lo,itype)%dulo = lo21(lo,itype)%dulo + 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)
lo21(lo,itype)%ulod = lo21(lo,itype)%ulod + we(i)* CONJG(bcof(i,lm,natom,1))*ccof(m,i,lo,natom,2)
denCoeffsOffdiag%uulo21(lo,itype) = denCoeffsOffdiag%uulo21(lo,itype) + we(i)* CONJG(acof(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)
denCoeffsOffdiag%ulou21(lo,itype) = denCoeffsOffdiag%ulou21(lo,itype) + we(i)* CONJG(acof(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
!---> contribution of local orbital - local orbital terms
......@@ -67,7 +65,7 @@ CONTAINS
IF (atoms%llo(lop,itype).EQ.l) THEN
DO m = -l,l
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)
ENDDO ! i = 1,ne
ENDDO ! m = -l,l
......
cdn_mt/rhomtlo.f90
View file @ f6a5ac87
......@@ -14,24 +14,20 @@ MODULE m_rhomtlo
!***********************************************************************
!
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
IMPLICIT NONE
TYPE(t_atoms),INTENT(IN) :: atoms
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: ne
! ..
! .. Array Arguments ..
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_denCoeffs),INTENT(INOUT) :: denCoeffs
INTEGER, INTENT (IN) :: ne, ispin
REAL, INTENT (IN) :: we(:)!(nobd)
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) :: 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
! ..
......@@ -48,9 +44,9 @@ CONTAINS
DO m = -l,l
lm = l* (l+1) + m
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))
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))
END DO
END DO
......@@ -60,7 +56,7 @@ CONTAINS
IF (atoms%llo(lop,ntyp).EQ.l) THEN
DO m = -l,l
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))
END DO
END DO
......
cdn_mt/rhonmt.f90
View file @ f6a5ac87
MODULE m_rhonmt
CONTAINS
SUBROUTINE rhonmt(atoms,sphhar, we,ne,sym, acof,bcof,&
uunmt,ddnmt,udnmt,dunmt)
SUBROUTINE rhonmt(atoms,sphhar,we,ne,sym, acof,bcof,denCoeffs,ispin)
! *************************************************************
! subroutine sets up the coefficients of non-sphereical
! muffin-tin density c.l.fu
......@@ -9,21 +8,17 @@ CONTAINS
USE m_gaunt,ONLY:gaunt1
USE m_types
IMPLICIT NONE
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_atoms),INTENT(IN) :: atoms
! ..
! .. Scalar Arguments ..
INTEGER,INTENT(IN) :: ne
! ..
! .. Array Arguments ..
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_sphhar), INTENT(IN) :: sphhar
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_denCoeffs), INTENT(INOUT) :: denCoeffs
INTEGER, INTENT(IN) :: ne, ispin
COMPLEX, INTENT(IN) :: acof(:,0:,:)!(nobd,0:lmaxd* (lmaxd+2),natd)
COMPLEX, INTENT(IN) :: bcof(:,0:,:)
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 ..
COMPLEX cconst,cil,cmv,ci
......@@ -78,14 +73,14 @@ CONTAINS
DO na = 1,atoms%neq(nn)
nt = nt + 1
IF (atoms%ntypsy(nt).EQ.ns) THEN
DO nb = 1,ne
uunmt(llp,lh,nn) = uunmt(llp,lh,nn)&
DO nb = 1,ne
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)))
ddnmt(llp,lh,nn) = ddnmt(llp,lh,nn) +&
denCoeffs%ddnmt(llp,lh,nn,ispin) = denCoeffs%ddnmt(llp,lh,nn,ispin) +&
we(nb)*real(cconst*bcof(nb,lm,nt)*conjg(bcof(nb,lmp,nt)))
udnmt(llp,lh,nn) = udnmt(llp,lh,nn) +&
denCoeffs%udnmt(llp,lh,nn,ispin) = denCoeffs%udnmt(llp,lh,nn,ispin) +&
we(nb)*real(cconst*acof(nb,lm,nt)*conjg(bcof(nb,lmp,nt)))
dunmt(llp,lh,nn) = dunmt(llp,lh,nn) +&
denCoeffs%dunmt(llp,lh,nn,ispin) = denCoeffs%dunmt(llp,lh,nn,ispin) +&
we(nb)*real(cconst*bcof(nb,lm,nt)*conjg(acof(nb,lmp,nt)))
ENDDO
ENDIF
......
cdn_mt/rhonmt21.f90
View file @ f6a5ac87
......@@ -12,13 +12,14 @@ MODULE m_rhonmt21
! *************************************************************
CONTAINS
SUBROUTINE rhonmt21(atoms,llpd,sphhar, we,ne,sym,&
acof,bcof, uunmt21,ddnmt21,udnmt21,dunmt21)
acof,bcof,denCoeffsOffdiag)
USE m_gaunt,ONLY:gaunt1