Added layout capabilities to xmlOutput.f90

Also in this commit: Improved layout for out.xml output of
total energy contributions.

io/xmlOutput.f90

@@ -21,7 +21,9 @@ MODULE m_xmlOutput
    PUBLIC startXMLOutput, endXMLOutput
    PUBLIC writeXMLElementFormPoly, writeXMLElementPoly
    PUBLIC writeXMLElementForm, writeXMLElement
-   PUBLIC openXMLElementPoly, openXMLElementNoAttributes, openXMLElement, closeXMLElement
+   PUBLIC openXMLElementFormPoly, openXMLElementPoly
+   PUBLIC openXMLElementForm, openXMLElement
+   PUBLIC openXMLElementNoAttributes, closeXMLElement
    PUBLIC getXMLOutputUnitNumber
 
    CONTAINS
@@ -132,6 +134,7 @@ MODULE m_xmlOutput
       lengths = 0
       CALL writeXMLElementFormPoly(elementName,attributeNames,attributeValues,lengths,contentList)
       DEALLOCATE(lengths)
+
    END SUBROUTINE writeXMLElementPoly
 
    SUBROUTINE writeXMLElementForm(elementName,attributeNames,attributeValues,lengths,contentList)
@@ -179,10 +182,8 @@ MODULE m_xmlOutput
          WRITE(format,'(a,a)') TRIM(ADJUSTL(format)),",a,a"
          IF (bigLengths(i,2).GT.0) WRITE(format,'(a,i0)') TRIM(ADJUSTL(format)),bigLengths(i,2)
          WRITE(format,'(a,a)') TRIM(ADJUSTL(format)),",a)"
-         WRITE(*,*) TRIM(ADJUSTL(format))
          WRITE(outputString,format) TRIM(ADJUSTL(outputString)), ' ', TRIM(ADJUSTL(attributeNames(i))),&
                                     '="', TRIM(ADJUSTL(attributeValues(i))), '"'
-!         outputString = TRIM(ADJUSTL(outputString))//' '//TRIM(ADJUSTL(attributeNames(i)))//'="'//TRIM(ADJUSTL(attributeValues(i)))//'"'
       END DO
       WRITE(format,'(a,i0,a)') "(a",3*(currentElementIndex+1),",a)"
       IF (PRESENT(contentList)) THEN
@@ -213,6 +214,7 @@ MODULE m_xmlOutput
          WRITE(xmlOutputUnit,format) ' ', TRIM(ADJUSTL(outputString))
       END IF
       DEALLOCATE (bigLengths)
+
    END SUBROUTINE writeXMLElementForm
 
    SUBROUTINE writeXMLElement(elementName,attributeNames,attributeValues,contentList)
@@ -236,8 +238,8 @@ MODULE m_xmlOutput
       lengths = 0
       CALL writeXMLElementForm(elementName,attributeNames,attributeValues,lengths,contentList)
       DEALLOCATE(lengths)
+
    END SUBROUTINE writeXMLElement
-   
 
    SUBROUTINE fillContentLineList(contentList,contentLineList,contentLineLength)
 
@@ -267,6 +269,24 @@ MODULE m_xmlOutput
       CHARACTER(LEN=*), INTENT(IN) :: attributeNames(:)
       CLASS(*),         INTENT(IN) :: attributeValues(:)
 
+      INTEGER, ALLOCATABLE :: lengths(:,:)
+
+      ALLOCATE(lengths(SIZE(attributeNames),2))
+      lengths = 0
+      CALL openXMLElementFormPoly(elementName,attributeNames,attributeValues,lengths)
+      DEALLOCATE(lengths)
+
+   END SUBROUTINE openXMLElementPoly
+
+   SUBROUTINE openXMLElementFormPoly(elementName,attributeNames,attributeValues,lengths)
+
+      IMPLICIT NONE
+
+      CHARACTER(LEN=*)             :: elementName
+      CHARACTER(LEN=*), INTENT(IN) :: attributeNames(:)
+      CLASS(*),         INTENT(IN) :: attributeValues(:)
+      INTEGER,          INTENT(IN) :: lengths(:,:)
+
       CHARACTER(LEN= 30), ALLOCATABLE :: charAttributeValues(:)
       INTEGER                         :: i
 
@@ -287,11 +307,10 @@ MODULE m_xmlOutput
          END SELECT
       END DO
 
-      CALL openXMLElement(elementName,attributeNames,charAttributeValues)
-
+      CALL openXMLElementForm(elementName,attributeNames,charAttributeValues,lengths)
       DEALLOCATE(charAttributeValues)
 
-   END SUBROUTINE openXMLElementPoly
+   END SUBROUTINE openXMLElementFormPoly
 
    SUBROUTINE openXMLElementNoAttributes(elementName)
 
@@ -312,20 +331,43 @@ MODULE m_xmlOutput
       openingString = '<'//TRIM(ADJUSTL(elementName))//'>'
       WRITE(format,'(a,i0,a)') "(a",3*currentElementIndex,",a)"
       WRITE(xmlOutputUnit,format) ' ', TRIM(ADJUSTL(openingString))
+
    END SUBROUTINE openXMLElementNoAttributes
 
    SUBROUTINE openXMLElement(elementName,attributeNames,attributeValues)
 
       IMPLICIT NONE
 
+      CHARACTER(LEN=*), INTENT(IN)           :: elementName
+      CHARACTER(LEN=*), INTENT(IN)           :: attributeNames(:)
+      CHARACTER(LEN=*), INTENT(IN)           :: attributeValues(:)
+
+      INTEGER, ALLOCATABLE :: lengths(:,:)
+
+      ALLOCATE(lengths(SIZE(attributeNames),2))
+      lengths = 0
+      CALL openXMLElementForm(elementName,attributeNames,attributeValues,lengths)
+      DEALLOCATE(lengths)
+
+   END SUBROUTINE
+
+   SUBROUTINE openXMLElementForm(elementName,attributeNames,attributeValues,lengths)
+
+      IMPLICIT NONE
+
       CHARACTER(LEN=*)             :: elementName
       CHARACTER(LEN=*), INTENT(IN) :: attributeNames(:)
       CHARACTER(LEN=*), INTENT(IN) :: attributeValues(:)
+      INTEGER,          INTENT(IN) :: lengths(:,:)
 
-      INTEGER :: i
       CHARACTER(LEN=70)  :: format
       CHARACTER(LEN=200) :: openingString
 
+      INTEGER, ALLOCATABLE            :: bigLengths(:,:)
+      INTEGER                         :: i, j
+      INTEGER                         :: overallListSize
+      INTEGER                         :: lengthsShape(2)
+
       IF(SIZE(attributeNames).NE.SIZE(attributeValues)) THEN
          WRITE(*,*) 'elementName', TRIM(ADJUSTL(elementName))
          WRITE(*,*) 'attributeNames', attributeNames
@@ -338,16 +380,36 @@ MODULE m_xmlOutput
          WRITE(*,*) 'attributeValues', attributeValues
          STOP 'ERROR: xml hierarchy too deep!'
       END IF
-      currentElementIndex = currentElementIndex + 1
-      elementList(currentElementIndex) = TRIM(ADJUSTL(elementName))
+
+      lengthsShape = SHAPE(lengths)
+      overallListSize = SIZE(attributeNames)
+      ALLOCATE(bigLengths(overallListSize,2))
+      bigLengths = 0
+      DO j = 1, 2
+         DO i = 1, MIN(overallListSize,lengthsShape(1))
+            bigLengths(i,j) = lengths(i,j)
+         END DO
+      END DO
+
       openingString = '<'//TRIM(ADJUSTL(elementName))
       DO i = 1, SIZE(attributeNames)
-         openingString = TRIM(ADJUSTL(openingString))//' '//TRIM(ADJUSTL(attributeNames(i)))//'="'//TRIM(ADJUSTL(attributeValues(i)))//'"'
+         WRITE(format,'(a)') "(a,a,a"
+         IF (bigLengths(i,1).GT.0) WRITE(format,'(a,i0)') TRIM(ADJUSTL(format)),bigLengths(i,1)
+         WRITE(format,'(a,a)') TRIM(ADJUSTL(format)),",a,a"
+         IF (bigLengths(i,2).GT.0) WRITE(format,'(a,i0)') TRIM(ADJUSTL(format)),bigLengths(i,2)
+         WRITE(format,'(a,a)') TRIM(ADJUSTL(format)),",a)"
+         WRITE(openingString,format) TRIM(ADJUSTL(openingString)), ' ', TRIM(ADJUSTL(attributeNames(i))),&
+                                    '="', TRIM(ADJUSTL(attributeValues(i))), '"'
       END DO
       openingString = TRIM(ADJUSTL(openingString))//'>'
+
+      currentElementIndex = currentElementIndex + 1
+      elementList(currentElementIndex) = TRIM(ADJUSTL(elementName))
       WRITE(format,'(a,i0,a)') "(a",3*currentElementIndex,",a)"
       WRITE(xmlOutputUnit,format) ' ', TRIM(ADJUSTL(openingString))
-   END SUBROUTINE openXMLElement
+      DEALLOCATE (bigLengths)
+
+   END SUBROUTINE openXMLElementForm
 
    SUBROUTINE closeXMLElement(elementName)
 
@@ -367,6 +429,7 @@ MODULE m_xmlOutput
       WRITE(format,'(a,i0,a)') "(a",3*currentElementIndex,",a)"
       WRITE(xmlOutputUnit,format) ' ', TRIM(ADJUSTL(closingString))
       currentElementIndex = currentElementIndex - 1
+
    END SUBROUTINE closeXMLElement
 
 END MODULE m_xmlOutput

main/totale.f90

@@ -64,11 +64,12 @@ CONTAINS
     INTEGER,INTENT (IN) :: it      
     !     ..
     !     .. Local Scalars ..
-    REAL rhs,totz,vmd,zintn_r
+    REAL rhs,totz, eigSum
     INTEGER n,j,nt,iter,i
     CHARACTER(LEN=20) totalEnergyString
 
     !     .. Local Arrays ..
+    REAL vmd(atoms%ntype),zintn_r(atoms%ntype)
     REAL dpj(atoms%jmtd)
     !.....density
     REAL,    ALLOCATABLE :: rho(:,:,:,:),rht(:,:,:)
@@ -82,23 +83,14 @@ CONTAINS
          vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntypd,input%jspins),vz(vacuum%nmzd,2,input%jspins),&
          vpw(stars%n3d,input%jspins),vxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,input%jspins) )
     !
-    WRITE(totalEnergyString,'(f20.10)'), results%tote
-    IF (hybrid%l_calhf) THEN
-       CALL openXMLElement('totalEnergy',(/'value','units','comment'/),(/totalEnergyString,'Htr','HF'/))
-    ELSE
-       CALL openXMLElement('totalEnergy',(/'value','units'/),(/totalEnergyString,'Htr'/))
-    END IF
     WRITE (6,FMT=8000)
     WRITE (16,FMT=8000)
 8000 FORMAT (/,/,/,5x,'t o t a l  e n e r g y')
     !
     !      ---> sum of eigenvalues (core, semicore and valence states)
-    ! 
-    results%tote = results%seigscv + results%seigc
-    CALL openXMLElementPoly('sumOfEigenvalues',(/'value'/),(/results%tote/))
-    CALL writeXMLElementFormPoly('coreElectrons',(/'value'/),(/results%seigc/),reshape((/17,20/),(/1,2/)))
-    CALL writeXMLElementFormPoly('valenceElectrons',(/'value'/),(/results%seigscv/),reshape((/14,20/),(/1,2/)))
-    CALL closeXMLElement('sumOfEigenvalues')
+    !
+    eigSum = results%seigscv + results%seigc
+    results%tote = eigSum
     WRITE (6,FMT=8010) results%tote
     WRITE (16,FMT=8010) results%tote
 8010 FORMAT (/,10x,'sum of eigenvalues =',t40,f20.10)
@@ -106,7 +98,6 @@ CONTAINS
     !      ---> add contribution of coulomb potential
     !
     results%tote = results%tote + 0.5e0*results%te_vcoul
-    CALL writeXMLElementPoly('densityCoulombPotentialIntegral',(/'value'/),(/results%te_vcoul/))
     WRITE (6,FMT=8020) results%te_vcoul
     WRITE (16,FMT=8020) results%te_vcoul
 8020 FORMAT (/,10x,'density-coulomb potential integral =',t40,f20.10)
@@ -114,7 +105,6 @@ CONTAINS
     !      ---> add contribution of effective potential
     !
     results%tote = results%tote - results%te_veff
-    CALL writeXMLElementPoly('densityEffectivePotentialIntegral',(/'value'/),(/results%te_veff/))
     WRITE (6,FMT=8030) results%te_veff
     WRITE (16,FMT=8030) results%te_veff
 8030 FORMAT (/,10x,'density-effective potential integral =',t40,f20.10)
@@ -122,7 +112,6 @@ CONTAINS
     !      ---> add contribution of exchange-correlation energy
     !
     results%tote = results%tote + results%te_exc
-    CALL writeXMLElementPoly('chargeDenXCDenIntegral',(/'value'/),(/results%te_exc/))
     WRITE (6,FMT=8040) results%te_exc
     WRITE (16,FMT=8040) results%te_exc
 8040 FORMAT (/,10x,'charge density-ex.-corr.energy density integral=', t40,f20.10)
@@ -135,8 +124,6 @@ CONTAINS
     ELSE IF ( xcpot%icorr .EQ. icorr_exx ) THEN
        results%tote = results%tote + 0.5e0*results%te_hfex%valence
     END IF
-    CALL writeXMLElementPoly('FockExchangeEnergyValence',(/'value'/),(/0.5e0*results%te_hfex%valence/))
-    CALL writeXMLElementPoly('FockExchangeEnergyCore',(/'value'/),(/0.5e0*results%te_hfex%core/))
     WRITE (6,FMT=8100)  0.5e0*results%te_hfex%valence
     WRITE (16,FMT=8100) 0.5e0*results%te_hfex%valence
     WRITE (6,FMT=8101)  0.5e0*results%te_hfex%core
@@ -199,7 +186,6 @@ CONTAINS
     ! ----> coulomb interaction between electrons and nuclei of different m.t.s
     !
     DO  n = 1,atoms%ntype
-       CALL openXMLElementPoly('atomTypeDependentContributions',(/'atomType'/),(/n/))
        DO  j = 1,atoms%jri(n)
           dpj(j) = rho(j,0,n,1)/atoms%rmsh(j,n)
        ENDDO
@@ -207,21 +193,17 @@ CONTAINS
        !
        results%tote = results%tote - atoms%neq(n)*atoms%zatom(n)*sfp_const*rhs/2.
        !
-       zintn_r = atoms%neq(n)*atoms%zatom(n)*sfp_const*rhs/2.
-       CALL writeXMLElementPoly('electronNucleiInteractionDifferentMTs',(/'value'/),(/zintn_r/))
-       WRITE (6,FMT=8045) zintn_r
-       WRITE (16,FMT=8045) zintn_r
+       zintn_r(n) = atoms%neq(n)*atoms%zatom(n)*sfp_const*rhs/2.
+       WRITE (6,FMT=8045) zintn_r(n)
+       WRITE (16,FMT=8045) zintn_r(n)
        CALL intgr3(rho(1,0,n,1),atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),totz)
-       vmd = atoms%rmt(n)*atoms%vr0(n)/sfp_const + atoms%zatom(n) - totz*sfp_const
-       vmd = -atoms%neq(n)*atoms%zatom(n)*vmd/ (2.*atoms%rmt(n))
-       CALL writeXMLElementPoly('MadelungTerm',(/'value'/),(/vmd/))
-       WRITE (6,FMT=8050) n,vmd
-       WRITE (16,FMT=8050) n,vmd
-       results%tote = results%tote + vmd
-       CALL closeXMLElement('atomTypeDependentContributions')
+       vmd(n) = atoms%rmt(n)*atoms%vr0(n)/sfp_const + atoms%zatom(n) - totz*sfp_const
+       vmd(n) = -atoms%neq(n)*atoms%zatom(n)*vmd(n)/ (2.*atoms%rmt(n))
+       WRITE (6,FMT=8050) n,vmd(n)
+       WRITE (16,FMT=8050) n,vmd(n)
+       results%tote = results%tote + vmd(n)
     ENDDO
     IF (atoms%n_u.GT.0) THEN
-       CALL writeXMLElementPoly('dft+uCorrection',(/'value'/),(/results%e_ldau/))
        WRITE ( 6,FMT=8090) results%e_ldau
        WRITE (16,FMT=8090) results%e_ldau
        results%tote = results%tote - results%e_ldau             ! gu test
@@ -256,9 +238,34 @@ CONTAINS
        WRITE ( 6,FMT=8081) results%tote-0.5e0*results%ts
        WRITE (16,FMT=8081) results%tote-0.5e0*results%ts
     END IF
-    CALL writeXMLElementPoly('tkbTimesEntropy',(/'value'/),(/results%ts/))
-    CALL writeXMLElementPoly('freeEnergy',(/'value'/),(/results%tote-results%ts/))
-    CALL writeXMLElementPoly('extrapolationTo0K',(/'value'/),(/results%tote-0.5e0*results%ts/))
+
+    WRITE(totalEnergyString,'(f20.10)'), results%tote
+    IF (hybrid%l_calhf) THEN
+       CALL openXMLElementForm('totalEnergy',(/'value','units','comment'/),(/totalEnergyString,'Htr','HF'/),reshape((/40,20/),(/1,2/)))
+    ELSE
+       CALL openXMLElementForm('totalEnergy',(/'value','units'/),(/totalEnergyString,'Htr'/),reshape((/40,20/),(/1,2/)))
+    END IF
+    CALL openXMLElementFormPoly('sumOfEigenvalues',(/'value'/),(/eigSum/),reshape((/32,20/),(/1,2/)))
+    CALL writeXMLElementFormPoly('coreElectrons',(/'value'/),(/results%seigc/),reshape((/32,20/),(/1,2/)))
+    CALL writeXMLElementFormPoly('valenceElectrons',(/'value'/),(/results%seigscv/),reshape((/29,20/),(/1,2/)))
+    CALL closeXMLElement('sumOfEigenvalues')
+    CALL writeXMLElementFormPoly('densityCoulombPotentialIntegral',(/'value'/),(/results%te_vcoul/),reshape((/17,20/),(/1,2/)))
+    CALL writeXMLElementFormPoly('densityEffectivePotentialIntegral',(/'value'/),(/results%te_veff/),reshape((/15,20/),(/1,2/)))
+    CALL writeXMLElementFormPoly('chargeDenXCDenIntegral',(/'value'/),(/results%te_exc/),reshape((/26,20/),(/1,2/)))
+    CALL writeXMLElementFormPoly('FockExchangeEnergyValence',(/'value'/),(/0.5e0*results%te_hfex%valence/),reshape((/23,20/),(/1,2/)))
+    CALL writeXMLElementFormPoly('FockExchangeEnergyCore',(/'value'/),(/0.5e0*results%te_hfex%core/),reshape((/26,20/),(/1,2/)))
+    DO  n = 1,atoms%ntype
+       CALL openXMLElementPoly('atomTypeDependentContributions',(/'atomType'/),(/n/))
+       CALL writeXMLElementFormPoly('electronNucleiInteractionDifferentMTs',(/'value'/),(/zintn_r(n)/),reshape((/8,20/),(/1,2/)))
+       CALL writeXMLElementFormPoly('MadelungTerm',(/'value'/),(/vmd(n)/),reshape((/33,20/),(/1,2/)))
+       CALL closeXMLElement('atomTypeDependentContributions')
+    END DO
+    IF (atoms%n_u.GT.0) THEN
+       CALL writeXMLElementFormPoly('dft+uCorrection',(/'value'/),(/results%e_ldau/),reshape((/32,20/),(/1,2/)))
+    END IF
+    CALL writeXMLElementFormPoly('tkbTimesEntropy',(/'value'/),(/results%ts/),reshape((/33,20/),(/1,2/)))
+    CALL writeXMLElementFormPoly('freeEnergy',(/'value'/),(/results%tote-results%ts/),reshape((/38,20/),(/1,2/)))
+    CALL writeXMLElementFormPoly('extrapolationTo0K',(/'value'/),(/results%tote-0.5e0*results%ts/),reshape((/31,20/),(/1,2/)))
     CALL closeXMLElement('totalEnergy')
 8060 FORMAT (/,/,' ---->    input%total energy=',t40,f20.10,' htr')
 8061 FORMAT (/,/,' ----> HF input%total energy=',t40,f20.10,' htr')