Commit 9069498f authored by Robin Hilgers's avatar Robin Hilgers

Fully Fully converges using LDA functional 'bh'.

parent ff3cfdfc
......@@ -110,6 +110,10 @@ CONTAINS
CALL init_mt_grid(4,atoms,sphhar,xcpot%needs_grad(),sym)
DO n=1,atoms%ntype
DO i=1,atoms%jri(n)
vtot%mt(i,:,n,:)=vtot%mt(i,:,n,:)*atoms%rmsh(i,n)**2
ENDDO
CALL mt_to_grid(xcpot%needs_grad(),4,atoms,sphhar,vtot%mt(:,0:,n,:),n,grad,ch)
DO imesh = 1,nsp*atoms%jri(n)
vup = ch(imesh,1)
......@@ -128,9 +132,6 @@ CONTAINS
CALL mt_from_grid(atoms,sphhar,n,4,ch,vtot%mt(:,0:,n,:))
DO i=1,atoms%jri(n)
vtot%mt(i,:,n,:)=vtot%mt(i,:,n,:)*atoms%rmsh(i,n)**2
ENDDO
END DO
CALL finish_mt_grid()
END SUBROUTINE rotate_mt_den_from_local
......
......@@ -42,7 +42,14 @@ CONTAINS
END DO
ELSEIF(noco%l_noco) THEN
CALL vmatgen(stars,atoms,vacuum,sym,input,denRot,vTot)
IF (noco%l_mtnocoPot) CALL rotate_mt_den_from_local(atoms,sphhar,sym,denRot,vtot)
IF (noco%l_mtnocoPot) THEN
!Included for testing
!denRot%phi_mt=0.0
!denRot%theta_mt=0.0
!denRot%theta_pw=0.0
!denRot%phi_pw=0.0
CALL rotate_mt_den_from_local(atoms,sphhar,sym,denRot,vtot)
END IF
ENDIF
! ---> store v(l=0) component as r*v(l=0)/sqrt(4pi)
......
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