hdiff output

r29327/Gthomson.f90 2015-11-17 23:34:16.037524475 +0000 r29326/Gthomson.f90 2015-11-17 23:34:16.413529517 +0000
1109:          1109:          
1110:          RETURN1110:          RETURN
1111: 1111: 
1112:       ELSE1112:       ELSE
1113: 1113: 
1114:          DO J1 = 1, 3*NATOMS, 31114:          DO J1 = 1, 3*NATOMS, 3
1115:             VECX(J1+1) = SIN(Q(J1))1115:             VECX(J1+1) = SIN(Q(J1))
1116:             VECY(J1+1) = COS(Q(J1))1116:             VECY(J1+1) = COS(Q(J1))
1117:          ENDDO1117:          ENDDO
1118:          DO J1 = 2, 3*NATOMS, 31118:          DO J1 = 2, 3*NATOMS, 3
1119:             IF (SIN(Q(J1)) .NE. 0.0D0) THEN1119:             IF (SIN(Q(J1-1)) .NE. 0.0D0) THEN
1120:                VECX(J1-1) =  COS(Q(J1))*COS(Q(J1-1))/SIN(Q(J1))1120:                VECX(J1-1) =  COS(Q(J1))*COS(Q(J1-1))/SIN(Q(J1))
1121:                VECY(J1-1) = -COS(Q(J1))*SIN(Q(J1-1))/SIN(Q(J1))1121:                VECY(J1-1) = -COS(Q(J1))*SIN(Q(J1-1))/SIN(Q(J1))
1122:             ENDIF1122:             ENDIF
1123:             VECZ(J1-1) = 1.0D01123:             VECZ(J1-1) = 1.0D0
1124:          ENDDO1124:          ENDDO
1125:          CALL VECNORM(VECX,3*NATOMS)1125:          CALL VECNORM(VECX,3*NATOMS)
1126:          CALL VECNORM(VECY,3*NATOMS)1126:          CALL VECNORM(VECY,3*NATOMS)
1127:          CALL VECNORM(VECZ,3*NATOMS)1127:          CALL VECNORM(VECZ,3*NATOMS)
1128: 1128: 
1129:          VECNATOMS(:,:) = 0.0D01129:          VECNATOMS(:,:) = 0.0D0


r29327/lopermdist.f90 2015-11-17 23:34:16.225526998 +0000 r29326/lopermdist.f90 2015-11-17 23:34:16.601532039 +0000
246:    ENDIF246:    ENDIF
247:    247:    
248:    DO J2=1,NOTHER248:    DO J2=1,NOTHER
249:       PDUMMYA(3*(PATOMS+J2-1)+1)=DUMMYA(3*(NEWPERM(DLIST(J2))-1)+1)249:       PDUMMYA(3*(PATOMS+J2-1)+1)=DUMMYA(3*(NEWPERM(DLIST(J2))-1)+1)
250:       PDUMMYA(3*(PATOMS+J2-1)+2)=DUMMYA(3*(NEWPERM(DLIST(J2))-1)+2)250:       PDUMMYA(3*(PATOMS+J2-1)+2)=DUMMYA(3*(NEWPERM(DLIST(J2))-1)+2)
251:       PDUMMYA(3*(PATOMS+J2-1)+3)=DUMMYA(3*(NEWPERM(DLIST(J2))-1)+3)251:       PDUMMYA(3*(PATOMS+J2-1)+3)=DUMMYA(3*(NEWPERM(DLIST(J2))-1)+3)
252:       PDUMMYB(3*(PATOMS+J2-1)+1)=DUMMYB(3*(NEWPERM(DLIST(J2))-1)+1)252:       PDUMMYB(3*(PATOMS+J2-1)+1)=DUMMYB(3*(NEWPERM(DLIST(J2))-1)+1)
253:       PDUMMYB(3*(PATOMS+J2-1)+2)=DUMMYB(3*(NEWPERM(DLIST(J2))-1)+2)253:       PDUMMYB(3*(PATOMS+J2-1)+2)=DUMMYB(3*(NEWPERM(DLIST(J2))-1)+2)
254:       PDUMMYB(3*(PATOMS+J2-1)+3)=DUMMYB(3*(NEWPERM(DLIST(J2))-1)+3)254:       PDUMMYB(3*(PATOMS+J2-1)+3)=DUMMYB(3*(NEWPERM(DLIST(J2))-1)+3)
255:    ENDDO255:    ENDDO
 256: !  IF ((J1.EQ.16).OR.(J1.EQ.12)) THEN
 257: !  PRINT '(4(A,I6))',' lopermdist> For group ',J1,' size ',PATOMS,' aligning with ',NOTHER,' other atoms'
 258: !  PRINT '(A)',' DLIST:'
 259: !  PRINT '(20I6)',DLIST(1:NOTHER)
 260: !  ENDIF
256: !261: !
257: ! Save PDUMMYA and PDUMMYB for cycling over possible orbits in MYORIENT alignment.262: ! Save PDUMMYA and PDUMMYB for cycling over possible orbits in MYORIENT alignment.
258: !263: !
259:    SPDUMMYA(3*PATOMS+1:3*(PATOMS+NOTHER))=PDUMMYA(3*PATOMS+1:3*(PATOMS+NOTHER))264:    SPDUMMYA(3*PATOMS+1:3*(PATOMS+NOTHER))=PDUMMYA(3*PATOMS+1:3*(PATOMS+NOTHER))
260:    SPDUMMYB(3*PATOMS+1:3*(PATOMS+NOTHER))=PDUMMYB(3*PATOMS+1:3*(PATOMS+NOTHER))265:    SPDUMMYB(3*PATOMS+1:3*(PATOMS+NOTHER))=PDUMMYB(3*PATOMS+1:3*(PATOMS+NOTHER))
261:    NCHOOSEB1=0266:    NCHOOSEB1=0
262: 66 NCHOOSEB1=NCHOOSEB1+1267: 66 NCHOOSEB1=NCHOOSEB1+1
263:    NCHOOSEB2=0268:    NCHOOSEB2=0
264: 31 NCHOOSEB2=NCHOOSEB2+1269: 31 NCHOOSEB2=NCHOOSEB2+1
265:    NCHOOSE1=0270:    NCHOOSE1=0


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hdiff - version: 2.1.0