hdiff output

r30348/genrigid.f90 2016-04-25 17:30:07.683630983 +0100 r30347/genrigid.f90 2016-04-25 17:30:07.875633561 +0100
751:         DR2(:) = MATMUL(DRMI2,SITESRIGIDBODY(J2,:,J1))751:         DR2(:) = MATMUL(DRMI2,SITESRIGIDBODY(J2,:,J1))
752:         DR3(:) = MATMUL(DRMI3,SITESRIGIDBODY(J2,:,J1))752:         DR3(:) = MATMUL(DRMI3,SITESRIGIDBODY(J2,:,J1))
753:         GR(3*NRIGIDBODY+3*J1-2) = GR(3*NRIGIDBODY+3*J1-2) + DOT_PRODUCT(G(3*J9-2:3*J9),DR1(:))753:         GR(3*NRIGIDBODY+3*J1-2) = GR(3*NRIGIDBODY+3*J1-2) + DOT_PRODUCT(G(3*J9-2:3*J9),DR1(:))
754:         GR(3*NRIGIDBODY+3*J1-1) = GR(3*NRIGIDBODY+3*J1-1) + DOT_PRODUCT(G(3*J9-2:3*J9),DR2(:))754:         GR(3*NRIGIDBODY+3*J1-1) = GR(3*NRIGIDBODY+3*J1-1) + DOT_PRODUCT(G(3*J9-2:3*J9),DR2(:))
755:         GR(3*NRIGIDBODY+3*J1)   = GR(3*NRIGIDBODY+3*J1)   + DOT_PRODUCT(G(3*J9-2:3*J9),DR3(:))755:         GR(3*NRIGIDBODY+3*J1)   = GR(3*NRIGIDBODY+3*J1)   + DOT_PRODUCT(G(3*J9-2:3*J9),DR3(:))
756:      ENDDO756:      ENDDO
757:   ENDDO757:   ENDDO
758: 758: 
759: ! hk286 - testing 6/6/12759: ! hk286 - testing 6/6/12
760:   IF (FREEZERIGIDBODYT .EQV. .TRUE.) THEN760:   IF (FREEZERIGIDBODYT .EQV. .TRUE.) THEN
 761:   write(*,*) "Danger: in frozen block"
761:      GR(3*NRIGIDBODY-2:3*NRIGIDBODY) = 0.0D0762:      GR(3*NRIGIDBODY-2:3*NRIGIDBODY) = 0.0D0
762:      GR(6*NRIGIDBODY-2:6*NRIGIDBODY) = 0.0D0763:      GR(6*NRIGIDBODY-2:6*NRIGIDBODY) = 0.0D0
763:   ENDIF764:   ENDIF
764: 765: 
765: ! hk286 > single atoms766: ! hk286 > single atoms
766: ! vr274 > and lattice767: ! vr274 > and lattice
767:   IF (DEGFREEDOMS > 6 * NRIGIDBODY - NLATTICECOORDS) THEN768:   IF (DEGFREEDOMS > 6 * NRIGIDBODY - NLATTICECOORDS) THEN
 769:   write(*,*) "Danger: in single atom block"
768:      DO J1 = 1, (DEGFREEDOMS - 6*NRIGIDBODY - NLATTICECOORDS)/3770:      DO J1 = 1, (DEGFREEDOMS - 6*NRIGIDBODY - NLATTICECOORDS)/3
769:         J9 = RIGIDSINGLES(J1)771:         J9 = RIGIDSINGLES(J1)
770:         GR(6*NRIGIDBODY + 3*J1-2:6*NRIGIDBODY + 3*J1) = G(3*J9-2:3*J9)772:         GR(6*NRIGIDBODY + 3*J1-2:6*NRIGIDBODY + 3*J1) = G(3*J9-2:3*J9)
771:      ENDDO773:      ENDDO
772:   ENDIF774:   ENDIF
773: 775: 
774:   IF(HAS_LATTICE_COORDS) THEN776:   IF(HAS_LATTICE_COORDS) THEN
 777:   write(*,*) "Danger: in lattice coord block"
775:       CALL GET_LATTICE_MATRIX(XR(DEGFREEDOMS-5:DEGFREEDOMS),MLATTICE)778:       CALL GET_LATTICE_MATRIX(XR(DEGFREEDOMS-5:DEGFREEDOMS),MLATTICE)
776: 779: 
777:       ! vr274> for lattice, go to reduced coordinates780:       ! vr274> for lattice, go to reduced coordinates
778:       DO J1 = 1, NRIGIDBODY781:       DO J1 = 1, NRIGIDBODY
779:           GR(3*J1-2:3*J1) =  matmul(transpose(mlattice), GR(3*J1-2:3*J1))782:           GR(3*J1-2:3*J1) =  matmul(transpose(mlattice), GR(3*J1-2:3*J1))
780:       ENDDO783:       ENDDO
781:       ! vr274> and single atoms784:       ! vr274> and single atoms
782:       IF (DEGFREEDOMS > 6 * NRIGIDBODY + NLATTICECOORDS) THEN785:       IF (DEGFREEDOMS > 6 * NRIGIDBODY + NLATTICECOORDS) THEN
783:           DO J1 = 1, (DEGFREEDOMS - 6*NRIGIDBODY - NLATTICECOORDS)/3786:           DO J1 = 1, (DEGFREEDOMS - 6*NRIGIDBODY - NLATTICECOORDS)/3
784:               J2 = 6*NRIGIDBODY + 3*J1787:               J2 = 6*NRIGIDBODY + 3*J1


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hdiff - version: 2.1.0