Commit b2b46414 by 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
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