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Commit 0c6b3548 authored by Gustav Bihlmayer's avatar Gustav Bihlmayer
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Fixed OMP parallelization in abcof_soc.F90 and included LO part.

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eigen_soc/CMakeLists.txt
View file @ 0c6b3548
set(fleur_F77 ${fleur_F77}
)
set(fleur_F90 ${fleur_F90}
eigen_soc/abclocdn_soc.F90
eigen_soc/abcof_soc.F90
eigen_soc/alineso.F90
eigen_soc/anglso.f90
......
eigen_soc/abclocdn_soc.F90 deleted 100644 → 0
View file @ 08c083af
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_abclocdn_soc
USE m_juDFT
!*********************************************************************
! Calculates the (upper case) A, B and C coefficients for the local
! orbitals. The difference to abccoflo is, that a summation over the
! Gs ist performed. The A, B and C coeff. are set up for each eigen-
! state.
! Philipp Kurz 99/04
!*********************************************************************
!*************** ABBREVIATIONS ***************************************
! nkvec : stores the number of G-vectors that have been found and
! accepted during the construction of the local orbitals.
! kvec : k-vector used in hssphn to attach the local orbital 'lo'
! of atom 'na' to it.
!*********************************************************************
CONTAINS
SUBROUTINE abclocdn_soc(atoms,sym,noco,lapw,cell,ccchi,iintsp,phase,ylm,&
ntyp,na,na_l,k,nkvec,lo,ne,alo1,blo1,clo1,acof,bcof,ccof,zMat,l_force,fgp,force)
USE m_types
USE m_constants
IMPLICIT NONE
TYPE(t_noco), INTENT(IN) :: noco
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_lapw), INTENT(IN) :: lapw
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_mat), INTENT(IN) :: zMat
TYPE(t_force), OPTIONAL, INTENT(INOUT) :: force
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: iintsp
INTEGER, INTENT (IN) :: k,na,na_l,ne,ntyp,nkvec,lo
COMPLEX, INTENT (IN) :: phase
LOGICAL, INTENT (IN) :: l_force
! .. Array Arguments ..
REAL, INTENT (IN) :: alo1(:),blo1(:),clo1(:)
COMPLEX, INTENT (IN) :: ylm( (atoms%lmaxd+1)**2 )
COMPLEX, INTENT (IN) :: ccchi(2)
COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat_l)
COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat_l)
COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-atoms%llod:atoms%llod,nobd,atoms%nlod,atoms%nat_l)
REAL, OPTIONAL, INTENT (IN) :: fgp(3)
! .. Local Scalars ..
COMPLEX ctmp,term1
INTEGER i,j,l,ll1,lm,nbasf,m,na2,lmp
! ..
! ..
term1 = 2 * tpi_const/SQRT(cell%omtil) * ((atoms%rmt(ntyp)**2)/2) * phase
!
!---> the whole program is in hartree units, therefore 1/wronskian is
!---> (rmt**2)/2. the factor i**l, which usually appears in the a, b
!---> and c coefficients, is included in the t-matrices. thus, it does
!---> not show up in the formula above.
IF ((atoms%invsat(na)==0).OR.(atoms%invsat(na)==1)) THEN
na2=na
ELSE
na2 = sym%invsatnr(na)
ENDIF
nbasf=lapw%nv(iintsp)+lapw%index_lo(lo,na2)+nkvec
l = atoms%llo(lo,ntyp)
ll1 = l* (l+1)
DO i = 1,ne
DO m = -l,l
lm = ll1 + m
!+gu_con
IF ((atoms%invsat(na)==0).OR.(atoms%invsat(na)==1)) THEN
IF (zMat%l_real) THEN
ctmp = zMat%data_r(nbasf,i)*term1*CONJG(ylm(ll1+m+1))
ELSE
ctmp = zMat%data_c(nbasf,i)*term1*CONJG(ylm(ll1+m+1))
ENDIF
acof(i,lm,na_l) = acof(i,lm,na_l) + ctmp*alo1(lo)
bcof(i,lm,na_l) = bcof(i,lm,na_l) + ctmp*blo1(lo)
ccof(m,i,lo,na_l) = ccof(m,i,lo,na_l) + ctmp*clo1(lo)
ELSE
ctmp = zMat%data_c(nbasf,i)*CONJG(term1)*ylm(ll1+m+1)*(-1)**(l-m)
lmp = ll1 - m
acof(i,lmp,na_l) = acof(i,lmp,na_l) +ctmp*alo1(lo)
bcof(i,lmp,na_l) = bcof(i,lmp,na_l) +ctmp*blo1(lo)
ccof(-m,i,lo,na_l) = ccof(-m,i,lo,na_l) +ctmp*clo1(lo)
ENDIF
END DO
END DO
END SUBROUTINE abclocdn_soc
END MODULE m_abclocdn_soc
eigen_soc/abcof_soc.F90
View file @ 0c6b3548
This diff is collapsed.
eigen_soc/hsohelp.F90
View file @ 0c6b3548
......@@ -51,8 +51,6 @@ CONTAINS
!+odim
! ..
! .. Locals ..
TYPE(t_atoms) :: atoms_local
TYPE(t_noco) :: noco_local
TYPE(t_mat) :: zMat_local
INTEGER ispin ,l,n ,na,ie,lm,ll1,nv1(DIMENSION%jspd),m,lmd
INTEGER, ALLOCATABLE :: g1(:,:),g2(:,:),g3(:,:)
......@@ -60,12 +58,7 @@ CONTAINS
!
! turn off the non-collinear part of abcof
!
noco_local=noco
noco_local%l_ss = .FALSE.
lmd = atoms%lmaxd*(atoms%lmaxd+2)
noco_local%qss(:) = 0.0
atoms_local=atoms
atoms_local%ngopr(:) = 1 ! use unrotated coeffs...
!
! some praparations to match array sizes
!
......@@ -89,8 +82,8 @@ CONTAINS
zMat_local%matsize2 = DIMENSION%neigd
ALLOCATE(zMat_local%data_c(zmat(1)%matsize1,DIMENSION%neigd))
zMat_local%data_c(:,:) = zso(:,1:DIMENSION%neigd,ispin)
CALL abcof_soc(input,atoms_local,sym,cell,lapw,nsz(ispin),&
usdus, noco_local,ispin,oneD,nat_start,nat_stop,nat_l,&
CALL abcof_soc(input,atoms,sym,cell,lapw,nsz(ispin),&
usdus, noco,ispin,oneD,nat_start,nat_stop,nat_l,&
acof,bcof,chelp(-atoms%llod:,:,:,:,ispin),zMat_local)
DEALLOCATE(zMat_local%data_c)
!
......@@ -109,15 +102,14 @@ CONTAINS
ENDDO
ENDDO
ENDDO
chelp(:,:,:,:,ispin) = (chelp(:,:,:,:,ispin))
ELSE
zMat_local%l_real = zmat(1)%l_real
zMat_local%matsize1 = zmat(1)%matsize1
zMat_local%matsize2 = DIMENSION%neigd
ALLOCATE(zMat_local%data_c(zmat(1)%matsize1,DIMENSION%neigd))
zMat_local%data_c(:,:) = zmat(ispin)%data_c(:,:)
CALL abcof_soc(input,atoms_local,sym,cell,lapw,nsz(ispin),&
usdus, noco_local,ispin,oneD,nat_start,nat_stop,nat_l,&
CALL abcof_soc(input,atoms,sym,cell,lapw,nsz(ispin),&
usdus,noco,ispin,oneD,nat_start,nat_stop,nat_l,&
acof,bcof,chelp(-atoms%llod:,:,:,:,ispin),zMat_local)
DEALLOCATE(zMat_local%data_c)
!
......
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