Commit 86901c15 by Gregor Michalicek

### Remove some charge output from out.xml

parent 443a89c3
 ... @@ -7,7 +7,7 @@ ... @@ -7,7 +7,7 @@ SUBROUTINE cdntot(& SUBROUTINE cdntot(& & stars,atoms,sym,& & stars,atoms,sym,& & vacuum,input,cell,oneD,& & vacuum,input,cell,oneD,& & qpw,rho,rht,& & qpw,rho,rht,l_printData,& & qtot,qistot) & qtot,qistot) USE m_intgr, ONLY : intgr3 USE m_intgr, ONLY : intgr3 ... @@ -27,6 +27,7 @@ ... @@ -27,6 +27,7 @@ TYPE(t_input),INTENT(IN) :: input TYPE(t_input),INTENT(IN) :: input TYPE(t_oneD),INTENT(IN) :: oneD TYPE(t_oneD),INTENT(IN) :: oneD TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell LOGICAL,INTENT(IN) :: l_printData REAL, INTENT (OUT):: qtot,qistot REAL, INTENT (OUT):: qtot,qistot ! .. ! .. ! .. Array Arguments .. ! .. Array Arguments .. ... @@ -117,24 +118,28 @@ ... @@ -117,24 +118,28 @@ names(2) = 'total' ; WRITE(attributes(2),'(f17.10)') q ; lengths(2,1)=5 ; lengths(2,2)=17 names(2) = 'total' ; WRITE(attributes(2),'(f17.10)') q ; lengths(2,1)=5 ; lengths(2,2)=17 names(3) = 'interstitial' ; WRITE(attributes(3),'(f17.10)') qis ; lengths(3,1)=12 ; lengths(3,2)=17 names(3) = 'interstitial' ; WRITE(attributes(3),'(f17.10)') qis ; lengths(3,1)=12 ; lengths(3,2)=17 names(4) = 'mtSpheres' ; WRITE(attributes(4),'(f17.10)') SUM(qmt(1:atoms%ntype)) ; lengths(4,1)=9 ; lengths(4,2)=17 names(4) = 'mtSpheres' ; WRITE(attributes(4),'(f17.10)') SUM(qmt(1:atoms%ntype)) ; lengths(4,1)=9 ; lengths(4,2)=17 IF(input%film) THEN IF(l_printData) THEN DO i = 1, vacuum%nvac IF(input%film) THEN WRITE(names(4+i),'(a6,i0)') 'vacuum', i DO i = 1, vacuum%nvac WRITE(attributes(4+i),'(f17.10)') qvac(i) WRITE(names(4+i),'(a6,i0)') 'vacuum', i lengths(4+i,1)=7 WRITE(attributes(4+i),'(f17.10)') qvac(i) lengths(4+i,2)=17 lengths(4+i,1)=7 END DO lengths(4+i,2)=17 CALL writeXMLElementFormPoly('spinDependentCharge',names(1:4+vacuum%nvac),& END DO attributes(1:4+vacuum%nvac),lengths) CALL writeXMLElementFormPoly('spinDependentCharge',names(1:4+vacuum%nvac),& ELSE attributes(1:4+vacuum%nvac),lengths) CALL writeXMLElementFormPoly('spinDependentCharge',names(1:4),attributes(1:4),lengths) ELSE CALL writeXMLElementFormPoly('spinDependentCharge',names(1:4),attributes(1:4),lengths) END IF END IF END IF qtot = qtot + q qtot = qtot + q END DO ! loop over spins END DO ! loop over spins DEALLOCATE (lengths) DEALLOCATE (lengths) WRITE (6,FMT=8020) qtot WRITE (6,FMT=8020) qtot WRITE (16,FMT=8020) qtot WRITE (16,FMT=8020) qtot CALL writeXMLElementFormPoly('totalCharge',(/'value'/),(/qtot/),reshape((/5,20/),(/1,2/))) 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,& 8000 FORMAT (/,10x,'total charge for spin',i3,'=',f12.6,/,10x,& & 'interst. charge = ',f12.6,/,& & 'interst. charge = ',f12.6,/,& & (10x,'mt charge= ',4f12.6,/)) & (10x,'mt charge= ',4f12.6,/)) ... ...
 ... @@ -7,7 +7,7 @@ ... @@ -7,7 +7,7 @@ SUBROUTINE qfix(& SUBROUTINE qfix(& & stars,atoms,sym,vacuum,& & stars,atoms,sym,vacuum,& & sphhar,input,cell,oneD,& & sphhar,input,cell,oneD,& & qpw,rhtxy,rho,rht,& & qpw,rhtxy,rho,rht,l_printData,& & fix) & fix) USE m_types USE m_types ... @@ -23,6 +23,7 @@ ... @@ -23,6 +23,7 @@ TYPE(t_input),INTENT(IN) :: input TYPE(t_input),INTENT(IN) :: input TYPE(t_oneD),INTENT(IN) :: oneD TYPE(t_oneD),INTENT(IN) :: oneD TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell LOGICAL,INTENT(IN) :: l_printData REAL, INTENT (OUT) :: fix REAL, INTENT (OUT) :: fix !-odim !-odim !+odim !+odim ... @@ -41,7 +42,7 @@ ... @@ -41,7 +42,7 @@ CALL cdntot(& CALL cdntot(& & stars,atoms,sym,& & stars,atoms,sym,& & vacuum,input,cell,oneD,& & vacuum,input,cell,oneD,& & qpw,rho,rht,& & qpw,rho,rht,.FALSE.,& & qtot,qis) & qtot,qis) zc = 0. zc = 0. DO 10 n = 1,atoms%ntype DO 10 n = 1,atoms%ntype ... @@ -99,7 +100,7 @@ ... @@ -99,7 +100,7 @@ CALL cdntot(& CALL cdntot(& & stars,atoms,sym,& & stars,atoms,sym,& & vacuum,input,cell,oneD,& & vacuum,input,cell,oneD,& & qpw,rho,rht,& & qpw,rho,rht,l_printData,& & qtot,qis) & qtot,qis) !+roa !+roa ELSE ELSE ... @@ -113,7 +114,7 @@ ... @@ -113,7 +114,7 @@ CALL cdntot(& CALL cdntot(& & stars,atoms,sym,& & stars,atoms,sym,& & vacuum,input,cell,oneD,& & vacuum,input,cell,oneD,& & qpw,rho,rht,& & qpw,rho,rht,l_printData,& & qtot,qis) & qtot,qis) ENDIF ENDIF ... ...
 ... @@ -181,7 +181,7 @@ ... @@ -181,7 +181,7 @@ !-t3e !-t3e IF (l_enpara) CLOSE (40) IF (l_enpara) CLOSE (40) CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht, qtot,dummy) CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht,.TRUE., qtot,dummy) CALL closeXMLElement('valenceDensity') CALL closeXMLElement('valenceDensity') ! ! !---> changes !---> changes ... @@ -314,8 +314,8 @@ enddo ... @@ -314,8 +314,8 @@ enddo IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN ! block 2 unnecessary for slicing: begin ! block 2 unnecessary for slicing: begin IF (.NOT.sliceplot%slice) THEN IF (.NOT.sliceplot%slice) THEN CALL openXMLElement('allElectronCharges',(/'comment'/),(/'inQFix'/)) CALL openXMLElementNoAttributes('allElectronCharges') CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD, qpw,rhtxy,rho,rht, fix) CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD, qpw,rhtxy,rho,rht,.TRUE., fix) CALL closeXMLElement('allElectronCharges') CALL closeXMLElement('allElectronCharges') !---> pk non-collinear !---> pk non-collinear IF (noco%l_noco) THEN IF (noco%l_noco) THEN ... ...
 ... @@ -360,7 +360,7 @@ CONTAINS ... @@ -360,7 +360,7 @@ CONTAINS ! ! ! ---> fix the new density ! ---> fix the new density CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,& CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,& qpw,rhtxy,rho,rht, fix) qpw,rhtxy,rho,rht,.FALSE., fix) iter = iter + 1 iter = iter + 1 IF (noco%l_noco) THEN IF (noco%l_noco) THEN ... ...
 ... @@ -196,7 +196,7 @@ CONTAINS ... @@ -196,7 +196,7 @@ CONTAINS IF (.NOT.l_xyav) THEN IF (.NOT.l_xyav) THEN CALL timestart("Qfix") CALL timestart("Qfix") CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD, qpw,rhtxy,rho,rht, fix) CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD, qpw,rhtxy,rho,rht,.FALSE., fix) CALL timestop("Qfix") CALL timestop("Qfix") ENDIF ENDIF IF (input%total.OR.reap) REWIND nt IF (input%total.OR.reap) REWIND nt ... ...
 ... @@ -148,7 +148,7 @@ ... @@ -148,7 +148,7 @@ CALL qfix(& CALL qfix(& & stars,atoms,sym,vacuum,& & stars,atoms,sym,vacuum,& & sphhar,input,cell,oneD,& & sphhar,input,cell,oneD,& & qpw,rhtxy,rho,rht,& & qpw,rhtxy,rho,rht,.FALSE.,& & fix) & fix) ENDIF ENDIF ... ...
 ... @@ -236,7 +236,7 @@ ... @@ -236,7 +236,7 @@ CALL qfix(& CALL qfix(& & stars,atoms,sym,vacuum,& & stars,atoms,sym,vacuum,& & sphhar,input,cell,oneD,& & sphhar,input,cell,oneD,& & qpw,rhtxy,rho,rht,& & qpw,rhtxy,rho,rht,.FALSE.,& & fix) & fix) ! ! ! Write superposed density onto density file ! Write superposed density onto density file ... ...
 ... @@ -141,7 +141,7 @@ CONTAINS ... @@ -141,7 +141,7 @@ CONTAINS CALL qfix(& CALL qfix(& & stars,atoms,sym,vacuum,& & stars,atoms,sym,vacuum,& & sphhar,input,cell,oneD,& & sphhar,input,cell,oneD,& & qpw,rhtxy,rho,rht,& & qpw,rhtxy,rho,rht,.FALSE.,& & fix) & fix) !---> fouriertransform the diagonal part of the density matrix !---> fouriertransform the diagonal part of the density matrix ... ...
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