hdiff output

r32674/CMakeLists.txt 2017-06-01 15:30:08.987135942 +0100 r32673/CMakeLists.txt 2017-06-01 15:30:09.643144494 +0100
  8: # optimisation of polynomials takes forever  8: # optimisation of polynomials takes forever
  9: # would be better as a CMAKE variable  9: # would be better as a CMAKE variable
 10:  10: 
 11: if(${COMPILER_SWITCH} STREQUAL "g++") 11: if(${COMPILER_SWITCH} STREQUAL "g++")
 12:   set(CMAKE_CXX_FLAGS_RELEASE -O0 -fPIC) 12:   set(CMAKE_CXX_FLAGS_RELEASE -O0 -fPIC)
 13: else() 13: else()
 14:   set(CMAKE_CXX_FLAGS_RELEASE -O0) 14:   set(CMAKE_CXX_FLAGS_RELEASE -O0)
 15: endif() 15: endif()
 16:  16: 
 17: file(GLOB LIBMBPOL_SOURCES *.cpp *.h) 17: file(GLOB LIBMBPOL_SOURCES *.cpp *.h)
 18: add_library(mbpollib ${LIBMBPOL_SOURCES}) 18: add_library(libmbpol ${LIBMBPOL_SOURCES})


r32674/potential.f 2017-06-01 15:30:09.207138809 +0100 r32673/potential.f 2017-06-01 15:30:09.867147413 +0100
364:                ELSEIF (TRIM(ADJUSTL(RPSYSTEM)).EQ.'MB') THEN ! MBPOL364:                ELSEIF (TRIM(ADJUSTL(RPSYSTEM)).EQ.'MB') THEN ! MBPOL
365:                   DUMMY2=1.0D0/(RPBETA/RPIMAGES)**2 ! atomic units (hbar = 1)365:                   DUMMY2=1.0D0/(RPBETA/RPIMAGES)**2 ! atomic units (hbar = 1)
366:                   DO J1=1,RPIMAGES366:                   DO J1=1,RPIMAGES
367:                      CALL MBPOL(COORDS(RPDOF*(J1-1)+1:RPDOF*J1),EDUMMY,VNEW(RPDOF*(J1-1)+1:RPDOF*J1),GTEST)367:                      CALL MBPOL(COORDS(RPDOF*(J1-1)+1:RPDOF*J1),EDUMMY,VNEW(RPDOF*(J1-1)+1:RPDOF*J1),GTEST)
368:                      ENERGY=ENERGY+(EDUMMY*0.00159360144367D0)368:                      ENERGY=ENERGY+(EDUMMY*0.00159360144367D0)
369:                      IF (STEST) THEN369:                      IF (STEST) THEN
370:                         PRINT *, 'no hessian for MBPOL'370:                         PRINT *, 'no hessian for MBPOL'
371:                         STOP371:                         STOP
372:                      ENDIF372:                      ENDIF
373:                   ENDDO373:                   ENDDO
374:                   VNEW(:)= VNEW*0.00159360144367D0*0.52917721067D0374:                   VNEW(:)= VNEW*0.00159360144367D0
375:                ELSEIF (TRIM(ADJUSTL(RPSYSTEM)).EQ.'MAL') THEN ! malonaldehyde375:                ELSEIF (TRIM(ADJUSTL(RPSYSTEM)).EQ.'MAL') THEN ! malonaldehyde
376:                   DUMMY2=1.0D0/(RPBETA/RPIMAGES)**2 ! atomic units (hbar = 1)376:                   DUMMY2=1.0D0/(RPBETA/RPIMAGES)**2 ! atomic units (hbar = 1)
377:                   DO J1=1,RPIMAGES377:                   DO J1=1,RPIMAGES
378:                      CALL MALPES(9, COORDS(RPDOF*(J1-1)+1:RPDOF*J1),  VNEW(RPDOF*(J1-1)+1:RPDOF*J1), DUMMY, GTEST, SSTEST)378:                      CALL MALPES(9, COORDS(RPDOF*(J1-1)+1:RPDOF*J1),  VNEW(RPDOF*(J1-1)+1:RPDOF*J1), DUMMY, GTEST, SSTEST)
379:                      ENERGY=ENERGY+DUMMY ! Hartrees379:                      ENERGY=ENERGY+DUMMY ! Hartrees
380:                      IF (SSTEST) THEN380:                      IF (SSTEST) THEN
381:                         PRINT *, 'no hessian for TTM3-F'381:                         PRINT *, 'no hessian for TTM3-F'
382:                         STOP382:                         STOP
383:                      ENDIF383:                      ENDIF
384:                   ENDDO384:                   ENDDO


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hdiff - version: 2.1.0