hdiff output

r29916/cppneb_wrapper.f90 2016-02-08 15:30:11.087671124 +0000 r29915/cppneb_wrapper.f90 2016-02-08 15:30:11.483676408 +0000
 14:     energy = 0.0 14:     energy = 0.0
 15:  15: 
 16:     call potential(coords,energy,grad,.true.,.false.,rms,.false.,.false.) 16:     call potential(coords,energy,grad,.true.,.false.,rms,.false.,.false.)
 17:     !                                 !gtest  stest       ptest  boxtest!! 17:     !                                 !gtest  stest       ptest  boxtest!!
 18:     ! first, but not second derivatives; no printing; is boxtest, ever? 18:     ! first, but not second derivatives; no printing; is boxtest, ever?
 19:  19: 
 20: end function 20: end function
 21: end module cpp_potential 21: end module cpp_potential
 22:  22: 
 23: module cpp_distance 23: module cpp_distance
 24: use genrigid, only: rigidinit, rb_distance, degfreedoms 24: use genrigid, only: rigidinit, rb_distance
 25: contains 25: contains
 26: function get_distance(ncoords, left, right, gradient_left, gradient_right) result(distance) bind(c) 26: function get_distance(ncoords, left, right, gradient_left, gradient_right) result(distance) bind(c)
 27:     use iso_c_binding 27:     use iso_c_binding
 28:     implicit none 28:     implicit none
 29:     real(c_double) :: distance 29:     real(c_double) :: distance
 30:     integer(c_int), value, intent(in) :: ncoords 30:     integer(c_int), value, intent(in) :: ncoords
 31:     real(c_double), intent(in) :: left(ncoords), right(ncoords) 31:     real(c_double), intent(in) :: left(ncoords), right(ncoords)
 32:     real(c_double), intent(out) :: gradient_left(ncoords), gradient_right(ncoords) 32:     real(c_double), intent(out) :: gradient_left(ncoords), gradient_right(ncoords)
 33:  33: 
 34:     distance=0 34:     distance=0


r29916/nnutils.f90 2016-02-08 15:30:10.899668623 +0000 r29915/nnutils.f90 2016-02-08 15:30:11.287673791 +0000
1272:           WRITE(993,'(a5,1x,3f20.10)') 'C2   ',XYZ((J2-1)*NOPT+9*(J1-1)+4-GLY_COUNT*3),XYZ((J2-1)*NOPT+9*(J1-1)+5-GLY_COUNT*3), &1272:           WRITE(993,'(a5,1x,3f20.10)') 'C2   ',XYZ((J2-1)*NOPT+9*(J1-1)+4-GLY_COUNT*3),XYZ((J2-1)*NOPT+9*(J1-1)+5-GLY_COUNT*3), &
1273:      &                                  XYZ((J2-1)*NOPT+9*(J1-1)+6-GLY_COUNT*3)1273:      &                                  XYZ((J2-1)*NOPT+9*(J1-1)+6-GLY_COUNT*3)
1274:           WRITE(993,'(a5,1x,3f20.10)') 'O    ',XYZ((J2-1)*NOPT+9*(J1-1)+7-GLY_COUNT*3),XYZ((J2-1)*NOPT+9*(J1-1)+8-GLY_COUNT*3), &1274:           WRITE(993,'(a5,1x,3f20.10)') 'O    ',XYZ((J2-1)*NOPT+9*(J1-1)+7-GLY_COUNT*3),XYZ((J2-1)*NOPT+9*(J1-1)+8-GLY_COUNT*3), &
1275:      &                                  XYZ((J2-1)*NOPT+9*(J1-1)+9-GLY_COUNT*3)1275:      &                                  XYZ((J2-1)*NOPT+9*(J1-1)+9-GLY_COUNT*3)
1276:               ENDIF1276:               ENDIF
1277:           ENDDO1277:           ENDDO
1278: 1278: 
1279:                ENDDO1279:                ENDDO
1280: 1280: 
1281:                 ELSE1281:                 ELSE
1282:                   IF (RIGIDINIT .AND. (.NOT. ATOMRIGIDCOORDT)) CALL GENRIGID_IMAGE_RIGIDTOC(NIMAGE,XYZ)1282:                   IF (RIGIDINIT .AND. (.NOT. ATOMRIGIDCOORDT) CALL GENRIGID_IMAGE_RIGIDTOC(NIMAGE,XYZ)
1283:                   DO J2=1,NIMAGE+21283:                   DO J2=1,NIMAGE+2
1284: ! hk2861284: ! hk286
1285:                      IF (GTHOMSONT) THEN1285:                      IF (GTHOMSONT) THEN
1286:                         CALL GTHOMSONANGTOC(TMPCOORDS,xyz((j2-1)*NOPT+1:j2*NOPT),NGTHORI)                      1286:                         CALL GTHOMSONANGTOC(TMPCOORDS,xyz((j2-1)*NOPT+1:j2*NOPT),NGTHORI)                      
1287:                         WRITE(993,'(i4/)') NGTHORI1287:                         WRITE(993,'(i4/)') NGTHORI
1288:                         WRITE(993,'(a5,1x,3f20.10)') ("C", TMPCOORDS(3*J1-2:3*J1), J1=1,NGTHORI)1288:                         WRITE(993,'(a5,1x,3f20.10)') ("C", TMPCOORDS(3*J1-2:3*J1), J1=1,NGTHORI)
1289:                      ELSE1289:                      ELSE
1290:                         WRITE(993,'(i4/)') natoms1290:                         WRITE(993,'(i4/)') natoms
1291:                         IF (VARIABLES) THEN1291:                         IF (VARIABLES) THEN
1292:                            DO J1=1,NOPT1292:                            DO J1=1,NOPT
1293:                               WRITE(993,'(a5,1x,f20.10)') '  ',XYZ(J1)1293:                               WRITE(993,'(a5,1x,f20.10)') '  ',XYZ(J1)
1294:                            ENDDO1294:                            ENDDO
1295:                         ELSE1295:                         ELSE
1296:                            WRITE(993,'(a5,1x,3f20.10)') (ZSYM((j1+2)/3),xyz( (j2-1)*Nopt+j1),&1296:                            WRITE(993,'(a5,1x,3f20.10)') (ZSYM((j1+2)/3),xyz( (j2-1)*Nopt+j1),&
1297:                              & XYZ((J2-1)*NOPT+J1+1), XYZ((J2-1)*NOPT+J1+2),J1=1,NOPT,3)1297:                              & XYZ((J2-1)*NOPT+J1+1), XYZ((J2-1)*NOPT+J1+2),J1=1,NOPT,3)
1298:                         ENDIF1298:                         ENDIF
1299:                      ENDIF1299:                      ENDIF
1300:                   ENDDO1300:                   ENDDO
1301:                   IF (RIGIDINIT .AND. (.NOT. ATOMRIGIDCOORDT)) CALL GENRIGID_IMAGE_CTORIGID(NIMAGE,XYZ)1301:                   IF (RIGIDINIT .AND. (.NOT. ATOMRIGIDCOORDT) CALL GENRIGID_IMAGE_CTORIGID(NIMAGE,XYZ)
1302:                ENDIF1302:                ENDIF
1303: 1303: 
1304:                PRINT *, 'rwg> NEB coordinates were saved to xyz file "'//trim(filename)//'"'1304:                PRINT *, 'rwg> NEB coordinates were saved to xyz file "'//trim(filename)//'"'
1305: 1305: 
1306:                IF (UNRST) THEN1306:                IF (UNRST) THEN
1307:                   OPEN(UNIT=114,FILE=FILENAME2,STATUS='unknown')1307:                   OPEN(UNIT=114,FILE=FILENAME2,STATUS='unknown')
1308:                   DO J2=1,NIMAGE+21308:                   DO J2=1,NIMAGE+2
1309:                        DO J3=1,(NATOMS/2)-11309:                        DO J3=1,(NATOMS/2)-1
1310:                           DO J4=1,31310:                           DO J4=1,3
1311:                              PEPCOORDS(6*(J3-1)+J4)=(2.0D0*XYZ((J2-1)*NOPT+(6*(J3-1)+J4))&1311:                              PEPCOORDS(6*(J3-1)+J4)=(2.0D0*XYZ((J2-1)*NOPT+(6*(J3-1)+J4))&


legend
Lines Added 
Lines changed
 Lines Removed

hdiff - version: 2.1.0