Commit 426dfe3d authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfixes for previous commit

parent 2f7924c5
......@@ -70,7 +70,7 @@ CONTAINS
#endif
ALLOCATE(vCoul%pw_w(SIZE(den%pw,1),1))
CALL workDen%init(stars,atoms,sphhar,vacuum,noco,input%jspins,noco%l_noco,0)
CALL workDen%init(stars,atoms,sphhar,vacuum,noco,input%jspins,0)
!sum up both spins in den into workden
CALL den%sum_both_spin(workden)
......@@ -81,7 +81,7 @@ CONTAINS
vCoul%mt(:,:,:,input%jspins)=vCoul%mt(:,:,:,1)
IF (noco%l_noco) THEN
CALL denRot%init(stars,atoms,sphhar,vacuum,noco,input%jspins,noco%l_noco,0)
CALL denRot%init(stars,atoms,sphhar,vacuum,noco,input%jspins,0)
denRot=den
CALL rotate_int_den_to_local(DIMENSION,sym,stars,atoms,sphhar,vacuum,cell,input,noco,oneD,denRot)
IF (noco%l_mtnocoPot) CALL rotate_mt_den_to_local(atoms,sphhar,sym,denrot)
......
......@@ -40,7 +40,7 @@ contains
!atoms%jmtd = maxval(atoms%jri(:))
!sphhar%nlhd = maxval(sphhar%nlh(:))
CALL den%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
CALL den%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
IF(noco%l_noco) THEN
archiveType = CDN_ARCHIVE_TYPE_NOCO_const
ELSE
......
......@@ -54,7 +54,7 @@
IF (input%jspins/=2) CALL juDFT_error("cdnsp: set jspins = 2 and remove fl7para!", calledby ="cdnsp")
CALL den%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
CALL den%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
input%jspins=1
CALL readCoreDensity(input,atoms,dimension,rhoc,tec,qintc)
......
......@@ -49,7 +49,7 @@ SUBROUTINE flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell)
! Local Arrays
CHARACTER(len=80), ALLOCATABLE :: clines(:)
CALL den%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
CALL den%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
IF(noco%l_noco) THEN
archiveType = CDN_ARCHIVE_TYPE_NOCO_const
ELSE
......
......@@ -122,7 +122,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
!---> reload the density matrix from file rhomat_inp
archiveType = CDN_ARCHIVE_TYPE_CDN1_const
IF (noco%l_noco) archiveType = CDN_ARCHIVE_TYPE_NOCO_const
CALL den%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
CALL den%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
IF (.NOT.sliceplot%slice) THEN
CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
0,fermiEnergyTemp,l_qfix,den)
......@@ -141,7 +141,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
END IF
IF (.NOT. sliceplot%slice) THEN
CALL den%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
CALL den%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
den%iter = iter
den%mt(:,0:,1:,:input%jspins) = rho(:,0:,1:,:input%jspins)
den%pw(1:,:input%jspins) = qpw(1:,:input%jspins)
......@@ -317,7 +317,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
inp=input
inp%jspins=1
CALL den%init(stars,atoms,sphhar,vacuum,inp%jspins,noco%l_noco,POTDEN_TYPE_DEN)
CALL den%init(stars,atoms,sphhar,vacuum,noco,inp%jspins,POTDEN_TYPE_DEN)
den%iter = iter
den%mt(:,0:,1:,1:1) = rho(:,0:,1:,1:1)
den%pw(1:,1:1) = qpw(1:,1:1)
......
......@@ -134,7 +134,7 @@ SUBROUTINE plotdop(oneD,dimension,stars,vacuum,sphhar,atoms,&
! Read in charge/potential
DO i = 1, numInFiles
CALL den(i)%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
CALL den(i)%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
IF(TRIM(ADJUSTL(cdnFilenames(i))).EQ.'cdn1') THEN
CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,&
CDN_INPUT_DEN_const,0,fermiEnergyTemp,l_qfix,den(i))
......
......@@ -68,7 +68,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
IF (input%jspins > input%jspins) CALL juDFT_error("input%jspins > input%jspins", calledby = "stden")
CALL den%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
CALL den%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
ALLOCATE ( rat(DIMENSION%msh,atoms%ntype),eig(DIMENSION%nstd,input%jspins,atoms%ntype) )
ALLOCATE ( rh(DIMENSION%msh,atoms%ntype,input%jspins),rh1(DIMENSION%msh,atoms%ntype,input%jspins) )
......
......@@ -65,10 +65,10 @@ CONTAINS
#endif
CALL exc%init_potden_types(stars,atoms,sphhar,vacuum,1,.false.,1) !one spin only
CALL exc%init(stars,atoms,sphhar,vacuum,noco,1,1) !one spin only
ALLOCATE(exc%pw_w(stars%ng3,1));exc%pw_w=0.0
IF (PRESENT(results)) THEN
CALL veff%init(stars,atoms,sphhar,vacuum,input%jspins,.FALSE.,1)
CALL veff%init(stars,atoms,sphhar,vacuum,noco,input%jspins,1)
#ifndef CPP_OLDINTEL
ALLOCATE(veff%pw_w,mold=veff%pw)
#else
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment