Commit 75b3dbfc authored by Matthias Redies's avatar Matthias Redies

shift

parent ac883fe0
......@@ -167,7 +167,7 @@ contains
! if( abs( real( psq(1) ) ) * cell%omtil < 0.01 ) vCoul%pw(1,ispin) = 0.0
! there is a better option now using qfix in mix
else
vCoul%pw(1,ispin) = cmplx(0.0,0.0) ! that's my line
vCoul%pw(1,ispin) = cmplx(-2.0,0.0) ! that's my line
write (*,*) "shifting vtot by", vCoul%pw(1,ispin)
vCoul%pw(2:stars%ng3,ispin) = fpi_const * psq(2:stars%ng3) / stars%sk3(2:stars%ng3) ** 2
end if
......
......@@ -51,12 +51,10 @@ CONTAINS
IF (noco%l_mtnocoPot) CALL rotate_mt_den_from_local(atoms,sphhar,sym,denRot,vtot)
ENDIF
write (*,*) "Set vTot to zero, except for const shift"
write (*,*) "Set vTot to zero"
vTot%pw_w = 0.0
vTot%pw = 0.0
!write (*,*) "vTot const = ", vTot%pw_w(1,:), vTot%pw(1,:)
! Rescale vCoul%pw_w with number of stars
DO js = 1, SIZE(vCoul%pw_w,2)
DO i = 1, stars%ng3
......
......@@ -87,7 +87,7 @@ CONTAINS
vTot_pw_norm(i,js)=vTot%pw(i,js) / stars%nstr(i)
END DO
END DO
write (*,*) "set vtot = 0 again (except shift of course)"
write (*,*) "set vtot = 0 again"
vTot_pw_norm = 0.0
vTot%pw = 0.0
vTot%pw_w = 0.0
......
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