Commit a5c5606e authored by Matthias Redies's avatar Matthias Redies

generalize x_to_grid to work for negative values aswell

parent 79c4ef4f
...@@ -46,7 +46,6 @@ CONTAINS ...@@ -46,7 +46,6 @@ CONTAINS
END SUBROUTINE init_mt_grid END SUBROUTINE init_mt_grid
SUBROUTINE mt_to_grid(xcpot,jspins,atoms,sphhar,den_mt,nsp,n,grad,ch) SUBROUTINE mt_to_grid(xcpot,jspins,atoms,sphhar,den_mt,nsp,n,grad,ch)
! SUBROUTINE pw_to_grid(xcpot,jspins,l_noco,stars,cell,den_pw,grad,rho)
USE m_grdchlh USE m_grdchlh
USE m_mkgylm USE m_mkgylm
IMPLICIT NONE IMPLICIT NONE
...@@ -141,7 +140,10 @@ CONTAINS ...@@ -141,7 +140,10 @@ CONTAINS
ch_tmp,chdr,chdt,chdf,chdrr,chdtt,chdff,chdtf,chdrt,chdrf,grad,kt) ch_tmp,chdr,chdt,chdf,chdrr,chdtt,chdff,chdtf,chdrt,chdrf,grad,kt)
ENDIF ENDIF
!Set charge to minimum value !Set charge to minimum value
IF (PRESENT(ch)) ch(kt+1:kt+nsp,:)=MAX(ch_tmp(:nsp,:),d_15) IF (PRESENT(ch)) THEN
WHERE(ABS(ch_tmp) < d_15) ch_tmp = d_15
ch(kt+1:kt+nsp,:) = ch_tmp(:nsp,:)
ENDIF
kt=kt+nsp kt=kt+nsp
END DO END DO
......
...@@ -233,7 +233,9 @@ CONTAINS ...@@ -233,7 +233,9 @@ CONTAINS
END IF END IF
ENDIF ENDIF
IF (PRESENT(rho)) rho(:,:)=MAX(rho(:,:),d_15) IF (PRESENT(rho)) THEN
WHERE(ABS(rho) < d_15) rho = d_15
ENDIF
END SUBROUTINE pw_to_grid END SUBROUTINE pw_to_grid
......
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