Commit 59686e44 authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfixes in SOC part

parent ad125ca9
......@@ -12,7 +12,7 @@ CONTAINS
rsopp,rsoppd,rsopdp,rsopdpd,nk,&
rsoplop,rsoplopd,rsopdplo,rsopplo,rsoploplop,&
usdus,soangl,&
kveclo,ello,nsize,&
kveclo,ello,nsize,nmat,&
eig_so,zso)
#include"cpp_double.h"
......@@ -34,7 +34,7 @@ CONTAINS
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: eig_id
INTEGER, INTENT (IN) :: nk
INTEGER, INTENT (OUT):: nsize
INTEGER, INTENT (OUT):: nsize,nmat
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: rsopp (atoms%ntypd,atoms%lmaxd,2,2)
......@@ -348,6 +348,7 @@ CONTAINS
DEALLOCATE ( hso,z )
!
nmat=lapw%nmat
RETURN
END SUBROUTINE alineso
......
......@@ -50,7 +50,7 @@ CONTAINS
! ..
! .. Local Scalars ..
INTEGER i,j,nk,jspin ,iter ,n ,l
INTEGER n_loc,n_plus,i_plus,n_end,nsz
INTEGER n_loc,n_plus,i_plus,n_end,nsz,nmat
LOGICAL l_all,l_file,l_socvec
INTEGER wannierspin
TYPE(t_enpara) :: enpara
......@@ -247,7 +247,7 @@ CONTAINS
rsopp,rsoppd,rsopdp,rsopdpd,nk,&
rsoplop,rsoplopd,rsopdplo,rsopplo,rsoploplop,&
usdus,soangl,&
kveclo,enpara%ello0,nsz,&
kveclo,enpara%ello0,nsz,nmat,&
eig_so,zso)
CALL timestop("eigenso: alineso")
IF (mpi%irank.EQ.0) THEN
......@@ -268,7 +268,7 @@ CONTAINS
DO jspin = 1,wannierspin
CALL timestart("eigenso: write_eig")
CALL write_eig(eig_id,&
nk,jspin,neig=nsz,neig_total=nsz,nmat=SIZE(zso,1),&
nk,jspin,neig=nsz,neig_total=nsz,nmat=nmat,&
eig=eig_so(:nsz),z=zso(:,:nsz,jspin))
CALL timestop("eigenso: write_eig")
......
......@@ -41,7 +41,7 @@ CONTAINS
END DO
!---> potential derivative (on logarithmic mesh) : v0 := r*v
CALL diff3(vr(:,1),atoms%dx(ntyp),dv)
CALL diff3(vr(:atoms%jri(ntyp),1),atoms%dx(ntyp),dv)
!
r = atoms%rmsh(1,ntyp)
DO i = 1,atoms%jri(ntyp)
......@@ -51,7 +51,7 @@ CONTAINS
END DO
IF (input%jspins.EQ.2) THEN
CALL diff3(vr(:,input%jspins),atoms%dx(ntyp), dv)
CALL diff3(vr(:atoms%jri(ntyp),input%jspins),atoms%dx(ntyp), dv)
!
r = atoms%rmsh(1,ntyp)
DO i = 1,atoms%jri(ntyp)
......
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