Commit c6a953da authored by Matthias Redies's avatar Matthias Redies

remove ancient F77 loops

parent b696c1a0
......@@ -44,13 +44,13 @@ CONTAINS
!Use only contracted gradients for libxc
IF (jspins==1) THEN
DO i=1,nsp
grad%sigma(1,i)= dvx(i,1)*dvx(i,1)+dvy(i,1)*dvy(i,1)+dvz(i,1)*dvz(i,1)
grad%sigma(1,i) = dvx(i,1)*dvx(i,1)+dvy(i,1)*dvy(i,1)+dvz(i,1)*dvz(i,1)
ENDDO
ELSE
DO i=1,nsp
grad%sigma(1,i)= dvx(i,1)*dvx(i,1)+dvy(i,1)*dvy(i,1)+dvz(i,1)*dvz(i,1)
grad%sigma(2,i)= dvx(i,1)*dvx(i,2)+dvy(i,1)*dvy(i,2)+dvz(i,1)*dvz(i,2)
grad%sigma(3,i)= dvx(i,2)*dvx(i,2)+dvy(i,2)*dvy(i,2)+dvz(i,2)*dvz(i,2)
grad%sigma(1,i) = dvx(i,1)*dvx(i,1) + dvy(i,1)*dvy(i,1) + dvz(i,1)*dvz(i,1)
grad%sigma(2,i) = dvx(i,1)*dvx(i,2) + dvy(i,1)*dvy(i,2) + dvz(i,1)*dvz(i,2)
grad%sigma(3,i) = dvx(i,2)*dvx(i,2) + dvy(i,2)*dvy(i,2) + dvz(i,2)*dvz(i,2)
ENDDO
ENDIF
END IF
......@@ -67,21 +67,21 @@ CONTAINS
IF (ANY(SHAPE(vl).NE.SHAPE(dvx))) CALL judft_error("Gradients for internal GGA called with inconsistent sizes",hint="This is a bug")
DO i = 1,size(grad%agrt)
grad%agrt(i) = 0.0
grad%agru(i) = 0.0
grad%agrd(i) = 0.0
grad%agrt(i) = 0.0
grad%agru(i) = 0.0
grad%agrd(i) = 0.0
grad%gggrt(i) = 0.0
grad%gggru(i) = 0.0
grad%gggrd(i) = 0.0
grad%gzgr(i) = 0.0
grad%g2rt(i) = 0.0
grad%g2ru(i) = 0.0
grad%g2rd(i) = 0.0
grad%gzgr(i) = 0.0
grad%g2rt(i) = 0.0
grad%g2ru(i) = 0.0
grad%g2rd(i) = 0.0
ENDDO
IF (jspins.eq.1) THEN
DO 10 i = 1,nsp
DO i = 1,nsp
vlu=max(vl(i,1)/2,sml)
dvxu=dvx(i,1)/2
......@@ -157,11 +157,11 @@ CONTAINS
grad%g2rd(i) = dvxxd + dvyyd + dvzzd
10 ENDDO
ENDDO
ELSE
DO 20 i = 1,nsp
DO i = 1,nsp
vlu = max(vl(i,1),sml)
dvxu=dvx(i,1)
......@@ -235,7 +235,7 @@ CONTAINS
grad%g2ru(i) = dvxxu + dvyyu + dvzzu
grad%g2rd(i) = dvxxd + dvyyd + dvzzd
20 ENDDO
ENDDO
ENDIF
......
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