hdiff output

r33410/potential.f 2017-10-23 10:30:13.905212760 +0100 r33409/potential.f 2017-10-23 10:30:14.133215777 +0100
1261:             ! ENDDO1261:             ! ENDDO
1262:             ! ENDDO1262:             ! ENDDO
1263: 1263: 
1264:             IF (PTEST) THEN1264:             IF (PTEST) THEN
1265:                WRITE(*,20) ' potential> Energy for last cycle=',ENERGY1265:                WRITE(*,20) ' potential> Energy for last cycle=',ENERGY
1266:                WRITE(ESTRING,20) ' potential> Energy for last cycle=',ENERGY1266:                WRITE(ESTRING,20) ' potential> Energy for last cycle=',ENERGY
1267:                WRITE(*,20) ' Two-body contribution=   ',P21267:                WRITE(*,20) ' Two-body contribution=   ',P2
1268:                WRITE(*,20) ' Three-body contribution= ',P31268:                WRITE(*,20) ' Three-body contribution= ',P3
1269:             ENDIF1269:             ENDIF
1270:          ELSE IF (ZSYM(NATOMS).EQ.'QI') THEN1270:          ELSE IF (ZSYM(NATOMS).EQ.'QI') THEN
1271:             CALL OPTIM_QUIP_WRAPPER(NATOMS,COORDS,VNEW,ENERGY)1271:             ! 
 1272:             ! PARAM1, PARAM2 and PARAM3 are the boxlengths
 1273:             ! 
 1274: !           CALL OPTIM_QUIP_WRAPPER(NATOMS,COORDS,VNEW,ENERGY,PARAM1,PARAM2,PARAM3,QARGSTR,QUIPATOMTYPE)
 1275:             CALL OPTIM_QUIP_WRAPPER(NATOMS,COORDS,VNEW,ENERGY,PARAM1,PARAM2,PARAM3)
1272:             IF (PTEST) THEN1276:             IF (PTEST) THEN
1273:                WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,' eV'1277:                WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,' eV'
1274:                WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,' eV'1278:                WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,' eV'
1275:             ENDIF1279:             ENDIF
1276: !                DIFF=1.0D-3 
1277: !                PRINT*,'analytic and numerical gradients:' 
1278: !                IF (.NOT.(ALLOCATED(HESS))) ALLOCATE(HESS(NOPT,NOPT)) 
1279: !            CALL OPTIM_QUIP_WRAPPER(NATOMS,COORDS,VNEW,ENERGY) 
1280: !                PRINT '(A,I8)','SIZE(HESS)=',SIZE(HESS) 
1281: !                HESSDUM(1:NOPT,1:NOPT)=HESS(1:NOPT,1:NOPT) 
1282: !                DO J1=1,NATOMS 
1283: !                   COORDS(J1)=COORDS(J1)+DIFF 
1284: !            CALL OPTIM_QUIP_WRAPPER(NATOMS,COORDS,VPLUS,EPLUS) 
1285: !                   COORDS(J1)=COORDS(J1)-2.0D0*DIFF 
1286: !                   CALL MLPVB3(COORDS,VMINUS,EMINUS,.FALSE.,.FALSE.) 
1287: !            CALL OPTIM_QUIP_WRAPPER(NATOMS,COORDS,VMINUS,EMINUS) 
1288: !                   COORDS(J1)=COORDS(J1)+DIFF 
1289: !                   IF ((ABS(VNEW(J1)).NE.0.0D0).AND.  
1290: !     &               (ABS(100.0D0*(VNEW(J1)-(EPLUS-EMINUS)/(2.0D0*DIFF))/VNEW(J1)).GT.1.0D0)) THEN 
1291: !                      WRITE(*,'(A,I5,3F20.10,A)') 'anal and num ',J1,VNEW(J1),(EPLUS-EMINUS)/(2.0D0*DIFF),  
1292: !     &                   ABS(100.0D0*(VNEW(J1)-(EPLUS-EMINUS)/(2.0D0*DIFF))/VNEW(J1)),'   X' 
1293: !                   ELSE 
1294: !                      WRITE(*,'(A,I5,3F20.10,A)') 'anal and num ',J1,VNEW(J1),(EPLUS-EMINUS)/(2.0D0*DIFF),  
1295: !     &                   ABS(100.0D0*(VNEW(J1)-(EPLUS-EMINUS)/(2.0D0*DIFF))/VNEW(J1)) 
1296: !                   ENDIF 
1297: !                ENDDO 
1298:          ELSE IF (ZSYM(NATOMS).EQ.'JC') THEN1280:          ELSE IF (ZSYM(NATOMS).EQ.'JC') THEN
1299:             CALL JMEC(NATOMS, COORDS, P2, P3, VNEW,ENERGY, PARAM4,GTEST,SSTEST)1281:             CALL JMEC(NATOMS, COORDS, P2, P3, VNEW,ENERGY, PARAM4,GTEST,SSTEST)
1300:             IF (PV) ENERGY=ENERGY+PRESS*PARAM1*PARAM2*PARAM31282:             IF (PV) ENERGY=ENERGY+PRESS*PARAM1*PARAM2*PARAM3
1301:             WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,' eV'1283:             WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,' eV'
1302:             WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,' eV'1284:             WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,' eV'
1303:             WRITE(*,10) 'Two-body contribution=',P2,' eV'1285:             WRITE(*,10) 'Two-body contribution=',P2,' eV'
1304:             WRITE(*,10) 'Three-body contribution=',P3,' eV'1286:             WRITE(*,10) 'Three-body contribution=',P3,' eV'
1305:          ELSE IF (ZSYM(NATOMS).EQ.'CC') THEN1287:          ELSE IF (ZSYM(NATOMS).EQ.'CC') THEN
1306:             PRINT*,' WARNING - GTEST and SSTEST ignored'1288:             PRINT*,' WARNING - GTEST and SSTEST ignored'
1307:             CALL JMECC(NATOMS, COORDS, P2, P3, VNEW,ENERGY)1289:             CALL JMECC(NATOMS, COORDS, P2, P3, VNEW,ENERGY)


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hdiff - version: 2.1.0