Commit b2b46414 authored by Matthias Redies's avatar Matthias Redies

remove ancient stuff from develop

parent a545ac04
MODULE m_cdntot
MODULE m_cdntot
! ********************************************************
! calculate the total charge density in the interstial.,
! vacuum, and mt regions c.l.fu
! ********************************************************
CONTAINS
SUBROUTINE cdntot(stars,atoms,sym,vacuum,input,cell,oneD,&
den,l_printData,qtot,qistot)
CONTAINS
SUBROUTINE cdntot(stars,atoms,sym,vacuum,input,cell,oneD,&
den,l_printData,qtot,qistot)
USE m_intgr, ONLY : intgr3
USE m_constants
......@@ -55,19 +55,19 @@
q = 0.e0
! -----mt charge
CALL timestart("MT")
DO 10 n = 1,atoms%ntype
DO n = 1,atoms%ntype
CALL intgr3(den%mt(:,0,n,jspin),atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),w)
qmt(n) = w*sfp_const
q = q + atoms%neq(n)*qmt(n)
10 CONTINUE
ENDDO
CALL timestop("MT")
! -----vacuum region
IF (input%film) THEN
DO 20 ivac = 1,vacuum%nvac
DO ivac = 1,vacuum%nvac
DO nz = 1,vacuum%nmz
IF (oneD%odi%d1) THEN
rht1(nz,ivac,jspin) = (cell%z1+(nz-1)*vacuum%delz)*&
& den%vacz(nz,ivac,jspin)
den%vacz(nz,ivac,jspin)
ELSE
rht1(nz,ivac,jspin) = den%vacz(nz,ivac,jspin)
END IF
......@@ -79,30 +79,22 @@
ELSE
q = q + cell%area*q2(1)
END IF
20 CONTINUE
ENDDO
END IF
! -----is region
IF (.not.judft_was_Argument("-oldfix")) THEN
CALL convol(stars,x,den%pw(:,jspin),stars%ufft)
qis = x(1)*cell%omtil
ELSE
qis = 0.
! DO 30 j = 1,nq3
! CALL pwint(
! > k1d,k2d,k3d,n3d,ntypd,natd,nop,invtab,odi,
! > ntype,neq,volmts,taual,z1,vol,volint,
! > symor,tau,mrot,rmt,sk3,bmat,ig2,ig,
! > kv3(1,j),
! < x)
! qis = qis + den%pw(j,jspin)*x*nstr(j)
! 30 CONTINUE
CALL pwint_all(&
& stars,atoms,sym,oneD,&
& cell,&
& x)
DO j = 1,stars%ng3
qis = qis + den%pw(j,jspin)*x(j)*stars%nstr(j)
ENDDO
qis = 0.
CALL pwint_all(&
stars,atoms,sym,oneD,&
cell,&
x)
DO j = 1,stars%ng3
qis = qis + den%pw(j,jspin)*x(j)*stars%nstr(j)
ENDDO
endif
qistot = qistot + qis
q = q + qis
......@@ -137,12 +129,12 @@
IF(l_printData) THEN
CALL writeXMLElementFormPoly('totalCharge',(/'value'/),(/qtot/),reshape((/5,20/),(/1,2/)))
END IF
8000 FORMAT (/,10x,'total charge for spin',i3,'=',f12.6,/,10x,&
& 'interst. charge = ',f12.6,/,&
& (10x,'mt charge= ',4f12.6,/))
8010 FORMAT (10x,'vacuum ',i2,' charge= ',f12.6)
8020 FORMAT (/,10x,'total charge =',f12.6)
8000 FORMAT (/,10x,'total charge for spin',i3,'=',f12.6,/,10x,&
'interst. charge = ',f12.6,/,&
(10x,'mt charge= ',4f12.6,/))
8010 FORMAT (10x,'vacuum ',i2,' charge= ',f12.6)
8020 FORMAT (/,10x,'total charge =',f12.6)
CALL timestop("cdntot")
END SUBROUTINE cdntot
END MODULE m_cdntot
END SUBROUTINE cdntot
END MODULE m_cdntot
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment