hdiff output

r31910/gay-berne.f90 2017-02-14 10:30:20.914610786 +0000 r31909/gay-berne.f90 2017-02-14 10:30:21.138613757 +0000
1435: 1435: 
1436: IF (.NOT.ALLOCATED(HESS)) ALLOCATE(HESS(3*NATOMS,3*NATOMS))1436: IF (.NOT.ALLOCATED(HESS)) ALLOCATE(HESS(3*NATOMS,3*NATOMS))
1437: HESS(:,:)=0.0D01437: HESS(:,:)=0.0D0
1438: V(:)=0.0D01438: V(:)=0.0D0
1439: VTEMP(:,:)=0.0D01439: VTEMP(:,:)=0.0D0
1440: 1440: 
1441: DO i=1,3*NATOMS1441: DO i=1,3*NATOMS
1442: 1442: 
1443:          X(i)=X(i)-ksi1443:          X(i)=X(i)-ksi
1444:  1444:  
1445:          CALL PYGPERIODICADD(X,V,EGB,.TRUE.,.FALSE.)1445:          CALL PYGPERIODICADD(X,V,EGB,GTEST,.FALSE.)
1446:          VTEMP(1,:)=V(:)1446:          VTEMP(1,:)=V(:)
1447:  1447:  
1448:          X(i)=X(i)+2.0D0*ksi1448:          X(i)=X(i)+2.0D0*ksi
1449: 1449: 
1450:          CALL PYGPERIODICADD(X,V,EGB,.TRUE.,.FALSE.)1450:          CALL PYGPERIODICADD(X,V,EGB,GTEST,.FALSE.)
1451: 1451: 
1452:          VTEMP(2,:)=V(:)1452:          VTEMP(2,:)=V(:)
1453: 1453: 
1454:                 DO j=i,3*NATOMS1454:                 DO j=i,3*NATOMS
1455:                         HESS(i,j)=(VTEMP(2,j)-VTEMP(1,j))/(2.0D0*ksi)1455:                         HESS(i,j)=(VTEMP(2,j)-VTEMP(1,j))/(2.0D0*ksi)
1456:                         HESS(j,i)=HESS(i,j)1456:                         HESS(j,i)=HESS(i,j)
1457:                 END DO1457:                 END DO
1458: END DO1458: END DO
1459: 1459: 
1460: END SUBROUTINE PYGPERIODICSECDERADD1460: END SUBROUTINE PYGPERIODICSECDERADD


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hdiff - version: 2.1.0