Commit 66edbef4 authored by Daniel Wortmann's avatar Daniel Wortmann

Many small bugfixes, first tests no longer fail :-)

parent 4be4a0b7
......@@ -74,7 +74,6 @@ CONTAINS
CALL dimens(mpi,input,sym,stars,atoms,sphhar,DIMENSION,vacuum,&
obsolete,kpts,oneD,hybrid)
DIMENSION%nn2d= (2*stars%mx1+1)* (2*stars%mx2+1)
DIMENSION%nn3d= (2*stars%mx1+1)* (2*stars%mx2+1)* (2*stars%mx3+1)
!-odim
......
......@@ -110,6 +110,8 @@
#ifdef CPP_HDF
CALL hdf_init()
#endif
CALL field%init(input)
results%seigscv = 0.0
results%te_vcoul = 0.0
results%te_veff = 0.0
......@@ -221,7 +223,8 @@
oneD,coreSpecInput,l_opti)
END IF ! end of else branch of "IF (input%l_inpXML) THEN"
!
IF (.NOT.mpi%irank==0) CALL enpara%init(atoms,DIMENSION%jspd,.false.)
IF (.NOT.mpi%irank==0) CALL enpara%init(atoms,DIMENSION%jspd,.FALSE.)
!-odim
oneD%odd%nq2 = oneD%odd%n2d
oneD%odd%kimax2 = oneD%odd%nq2 - 1
......
......@@ -64,7 +64,7 @@ CONTAINS
!sum up both spins in den into workden
CALL den%sum_both_spin(workden)
CALL vgen_coulomb(1,mpi,DIMENSION,oneD,input,field,vacuum,sym,stars,cell,sphhar,atoms,den,vCoul,results)
CALL vgen_coulomb(1,mpi,DIMENSION,oneD,input,field,vacuum,sym,stars,cell,sphhar,atoms,workden,vCoul,results)
CALL vCoul%copy_both_spin(vTot)
......
......@@ -42,7 +42,8 @@ CONTAINS
IMPLICIT NONE
CLASS(t_field),INTENT(INOUT)::this
TYPE(t_input),INTENT(INOUT) ::input
input%sigma => this%efield%sigma
input%sigma => sigma
this%efield%sigma=>sigma
PRINT *,"Sigma OK"
END SUBROUTINE init_field
END MODULE m_types_field
......@@ -66,7 +66,7 @@ CONTAINS
ALLOCATE(exc%pw_w(stars%ng3,1))
IF (PRESENT(results)) THEN
CALL veff%init(stars,atoms,sphhar,vacuum,input%jspins,.FALSE.,1)
ALLOCATE(veff%pw_w,mold=veff%pw_w)
ALLOCATE(veff%pw_w,mold=veff%pw)
ENDIF
! ******** exchange correlation potential******************
......@@ -111,7 +111,7 @@ CONTAINS
ELSE
CALL vvacxcg(ifftd2,stars,vacuum,noco,oneD,&
cell,xcpot,input,obsolete,workDen, &
cell,xcpot,input,obsolete,Den, &
vTot, exc)
END IF
......
......@@ -139,9 +139,9 @@
!
CALL fft3d(&
& vcon,bf3,&
& exc%pw(:,1),&
& exc%pw_w(:,1),&
& stars,-1)
exc%pw(:,1)=exc%pw(:,1)*stars%nstr
exc%pw_w(:,1)=exc%pw_w(:,1)*stars%nstr
!
END IF ! input%total
......
......@@ -493,7 +493,7 @@ CONTAINS
! ---> back fft to g space
!
bf3=0.0
CALL fft3d(vcon,bf3,exc%pw(:,1),&
CALL fft3d(vcon,bf3,exc%pw_w(:,1),&
& stars,-1,.FALSE.)
DEALLOCATE ( vcon )
!
......
......@@ -38,7 +38,7 @@ CONTAINS
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_potden),INTENT(INOUT) :: den
TYPE(t_potden),INTENT(IN) :: den
TYPE(t_potden),INTENT(INOUT) :: vxc
TYPE(t_potden),INTENT(INOUT) :: exc
! ..
......
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