hdiff output

r32458/potential.f90 2017-05-04 10:30:17.214771570 +0100 r32457/potential.f90 2017-05-04 10:30:17.442774520 +0100
1018:       CALL RAD(X, GRAD, EREAL, GRADT)1018:       CALL RAD(X, GRAD, EREAL, GRADT)
1019:       CALL GLJ(X, GRAD, EREAL, GRADT)1019:       CALL GLJ(X, GRAD, EREAL, GRADT)
1020: 1020: 
1021:    ELSE IF (BINARY) THEN1021:    ELSE IF (BINARY) THEN
1022:       IF (SHIFTCUT) THEN1022:       IF (SHIFTCUT) THEN
1023:          if (rigidinit.and.(.not.atomrigidcoordt)) then1023:          if (rigidinit.and.(.not.atomrigidcoordt)) then
1024:             xrigidcoords(1:degfreedoms) = x(1:degfreedoms)1024:             xrigidcoords(1:degfreedoms) = x(1:degfreedoms)
1025:             call transformrigidtoc(1, nrigidbody, x, xrigidcoords)1025:             call transformrigidtoc(1, nrigidbody, x, xrigidcoords)
1026:          endif1026:          endif
1027:          call ljpshift(x, grad, ereal, gradt, sect)1027:          call ljpshift(x, grad, ereal, gradt, sect)
 1028:          boxparams = (/2.0D0, 1.0D0, 2.0D0, 3.0d0, 1.0d0, 2.0d0/)
 1029:          call cart2frac(x, xfrac, boxparams)
 1030:          print *, 'coords: ', x(:3*natoms)
 1031:          print *, 'frac: ', xfrac(:3*natoms)
1028:          if (rigidinit.and.(.not.atomrigidcoordt)) then1032:          if (rigidinit.and.(.not.atomrigidcoordt)) then
1029:             x(degfreedoms+1:3*natoms)=0.0d01033:             x(degfreedoms+1:3*natoms)=0.0d0
1030:             x(1:degfreedoms)=xrigidcoords(1:degfreedoms)1034:             x(1:degfreedoms)=xrigidcoords(1:degfreedoms)
1031:             if (gradt) then1035:             if (gradt) then
1032:                call transformgrad(grad, xrigidcoords, xrigidgrad)1036:                call transformgrad(grad, xrigidcoords, xrigidgrad)
1033:                gradatoms(1:3*natoms) = grad(1:3*natoms)1037:                gradatoms(1:3*natoms) = grad(1:3*natoms)
1034:                grad(degfreedoms+1:3*natoms) = 0.0d01038:                grad(degfreedoms+1:3*natoms) = 0.0d0
1035:                grad(1:degfreedoms) = xrigidgrad(1:degfreedoms)1039:                grad(1:degfreedoms) = xrigidgrad(1:degfreedoms)
1036:             endif1040:             endif
1037:          endif1041:          endif
 1042:          stop
1038:       ELSE1043:       ELSE
1039:          CALL LJPBIN(X, GRAD, EREAL, GRADT, SECT)1044:          CALL LJPBIN(X, GRAD, EREAL, GRADT, SECT)
1040:       END IF1045:       END IF
1041: 1046: 
1042:    ELSE IF (SOFT_SPHERE) THEN1047:    ELSE IF (SOFT_SPHERE) THEN
1043:       CALL SOFT_SPHERE_POT(X, GRAD, EREAL, GRADT, SECT)1048:       CALL SOFT_SPHERE_POT(X, GRAD, EREAL, GRADT, SECT)
1044: 1049: 
1045:    ELSE IF (LB2T) THEN1050:    ELSE IF (LB2T) THEN
1046:       CALL RADR(X, GRAD, EREAL, GRADT)1051:       CALL RADR(X, GRAD, EREAL, GRADT)
1047:       CALL LB2(X, GRAD, EREAL, GRADT)1052:       CALL LB2(X, GRAD, EREAL, GRADT)


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hdiff - version: 2.1.0