Commit 99f7e7e1 authored by Matthias Redies's avatar Matthias Redies

do stuff on develop

parent dea5acf4
......@@ -4,7 +4,32 @@ MODULE m_cdntot
! vacuum, and mt regions c.l.fu
! ********************************************************
CONTAINS
SUBROUTINE cdntot_integrate(stars,atoms,sym,vacuum,input,cell,oneD, integrand, &
SUBROUTINE integrate_grid(stars, atoms, sym, vacuum, input, cell, oneD, sphhar, nsp, is_inte, mt_inte)
IMPLICIT NONE
REAL, intent(in) :: is_inte(:,:), mt_inte(:,:)
REAL, INTENT(out) :: q(input%jspins), qis(input%jspins), qmt(atoms%ntype,input%jspins),&
qvac(2,input%jspins), qtot, qistot
TYPE(t_potden) :: integrand
INTEGER :: n
!allocate potden type
call integrad%init(stars, atoms, sphhar, vacuum, noco, input%jspins, POTDEN_TYPE_DEN)
!put is in potden-basis
call pw_from_grid(xcpot, stars,.True., is_inte, integrand%pw, integrand%pw_w)
!put mt in potden-basis
do n = 1,atoms%ntype
call mt_from_grid(atoms,sphhar,nsp,n,input%jspins,mt_inte,integrad%mt(:,0:,n,:))
enddo
! integrate my integrand
call integrate_cdn(stars, atoms, sym, vacuum, input, cell, oneD, integrand,&
q, qis, qmt, qvac, qtot, qistot)
END SUBROUTINE integrate_grid
SUBROUTINE integrate_cdn(stars,atoms,sym,vacuum,input,cell,oneD, integrand, &
q, qis, qmt, qvac, qtot, qistot)
USE m_intgr, ONLY : intgr3
USE m_constants
......@@ -73,7 +98,7 @@ CONTAINS
q(jsp) = q(jsp) + qis(jsp)
qtot = qtot + q(jsp)
END DO ! loop over spins
END SUBROUTINE cdntot_integrate
END SUBROUTINE integrate_cdn
SUBROUTINE cdntot(stars,atoms,sym,vacuum,input,cell,oneD,&
den,l_printData,qtot,qistot)
......@@ -110,7 +135,7 @@ CONTAINS
INTEGER, ALLOCATABLE :: lengths(:,:)
CHARACTER(LEN=20) :: attributes(6), names(6)
call cdntot_integrate(stars,atoms,sym,vacuum,input,cell,oneD, den, &
call integrate_cdn(stars,atoms,sym,vacuum,input,cell,oneD, den, &
q, qis, qmt, qvac, qtot, qistot)
IF (input%film) THEN
......
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