hdiff output

r32149/path.f 2017-03-21 12:30:08.866206020 +0000 r32148/path.f 2017-03-21 12:30:09.102209171 +0000
1101:                 CALL DSYEV('V','U',NOPT,HESS,SIZE(HESS,1),DIAG,TEMPA,3*NOPT,INFO)1101:                 CALL DSYEV('V','U',NOPT,HESS,SIZE(HESS,1),DIAG,TEMPA,3*NOPT,INFO)
1102:             ENDIF1102:             ENDIF
1103:             CALL EIGENSORT_VAL_ASC(DIAG,HESS,NOPT,NOPT)1103:             CALL EIGENSORT_VAL_ASC(DIAG,HESS,NOPT,NOPT)
1104: 1104: 
1105:             IF (DEBUG) THEN1105:             IF (DEBUG) THEN
1106:                PRINT '(A)','+ min energy'1106:                PRINT '(A)','+ min energy'
1107:                PRINT '(G20.10)',EPLUS1107:                PRINT '(G20.10)',EPLUS
1108:                PRINT '(A)','+ min eigenvalues:'1108:                PRINT '(A)','+ min eigenvalues:'
1109:                PRINT '(3G20.10)',DIAG(1:NOPT)1109:                PRINT '(3G20.10)',DIAG(1:NOPT)
1110:             ENDIF1110:             ENDIF
1111:  
1112:             LAMBDAP=DIAG(NOPT-NZERO)1111:             LAMBDAP=DIAG(NOPT-NZERO)
1113: 1112: 
1114:             ! sn402: Added IF blocks to deal with rigid body systems here1113:             ! sn402: Added IF blocks to deal with rigid body systems here
1115:             IF(RIGIDINIT) THEN1114:             IF(RIGIDINIT) THEN
1116:                 WRITE(*,*) "path> Warning: RIGIDINIT not tested with RATIOS"1115:                 WRITE(*,*) "path> Warning: RIGIDINIT not tested with RATIOS"
1117:                 ! sn402: Not sure whether ATMASS is always set here, and if it isn't then this call won't work. Needs review.1116:                 ! sn402: Not sure whether ATMASS is always set here, and if it isn't then this call won't work. Needs review.
1118:                 CALL GENRIGID_EIGENVALUES(QMINUS, ATMASS, DIAG, INFO)1117:                 CALL GENRIGID_EIGENVALUES(QMINUS, ATMASS, DIAG, INFO)
1119:                 CALL POTENTIAL(QMINUS,EMINUS,VNEW,.TRUE.,.FALSE.,RMS,.FALSE.,.FALSE.)1118:                 CALL POTENTIAL(QMINUS,EMINUS,VNEW,.TRUE.,.FALSE.,RMS,.FALSE.,.FALSE.)
1120:             ELSEIF(RBAAT) THEN1119:             ELSEIF(RBAAT) THEN
1121:                 WRITE(*,*) "path> Warning: RATIOS not tested with rigid body potentials"1120:                 WRITE(*,*) "path> Warning: RATIOS not tested with rigid body potentials"
1151:                 CALL DSYEV('N','U',NOPT,HESS,SIZE(HESS,1),DIAG,TEMPA,3*NOPT,INFO)1150:                 CALL DSYEV('N','U',NOPT,HESS,SIZE(HESS,1),DIAG,TEMPA,3*NOPT,INFO)
1152:             ENDIF1151:             ENDIF
1153:             CALL EIGENSORT_VAL_ASC(DIAG,HESS,NOPT,NOPT)1152:             CALL EIGENSORT_VAL_ASC(DIAG,HESS,NOPT,NOPT)
1154: 1153: 
1155:             IF (DEBUG) THEN1154:             IF (DEBUG) THEN
1156:                PRINT '(A)','ts energy'1155:                PRINT '(A)','ts energy'
1157:                PRINT '(G20.10)',EOFS(NSTEPPLUS+1)1156:                PRINT '(G20.10)',EOFS(NSTEPPLUS+1)
1158:                PRINT '(A)','ts eigenvalues:'1157:                PRINT '(A)','ts eigenvalues:'
1159:                PRINT '(3G20.10)',DIAG(1:NOPT)1158:                PRINT '(3G20.10)',DIAG(1:NOPT)
1160:             ENDIF1159:             ENDIF
1161:             PRINT '(A,I8,G20.10)','for ts: NOPT,DIAG=',NOPT,DIAG(NOPT) 
1162:             LAMBDATS=DIAG(NOPT)1160:             LAMBDATS=DIAG(NOPT)
1163:             CALL NEWMINDIST(QPLUS,QINIT,NATOMS,DISTP,.FALSE.,.FALSE.,ZSYMSAVE,.FALSE.,RIGIDBODY,DEBUG,RMAT)1161:             CALL NEWMINDIST(QPLUS,QINIT,NATOMS,DISTP,.FALSE.,.FALSE.,ZSYMSAVE,.FALSE.,RIGIDBODY,DEBUG,RMAT)
1164:             CALL NEWMINDIST(QMINUS,QINIT,NATOMS,DISTM,.FALSE.,.FALSE.,ZSYMSAVE,.FALSE.,RIGIDBODY,DEBUG,RMAT)1162:             CALL NEWMINDIST(QMINUS,QINIT,NATOMS,DISTM,.FALSE.,.FALSE.,ZSYMSAVE,.FALSE.,RIGIDBODY,DEBUG,RMAT)
1165:             LUNIT=GETUNIT()1163:             LUNIT=GETUNIT()
1166:             IF (MULTIJOBT) THEN1164:             OPEN(UNIT=LUNIT,FILE='folddata',STATUS='UNKNOWN')
1167:                OPEN(UNIT=LUNIT,FILE='folddata',STATUS='UNKNOWN',POSITION='APPEND') 
1168:             ELSE 
1169:                OPEN(UNIT=LUNIT,FILE='folddata',STATUS='UNKNOWN') 
1170:             ENDIF 
1171: C           Folddata: Em1, Em2, Ets, Sm1, Sm2, Evts, Ev1, Ev2, Sm1min, Sm2min1165: C           Folddata: Em1, Em2, Ets, Sm1, Sm2, Evts, Ev1, Ev2, Sm1min, Sm2min
1172:             WRITE(LUNIT,'(10F13.7)') EOFS(1), EOFS(NSTEPPLUS+NSTEPMINUS+1), EOFS(NSTEPPLUS+1), PATHLENGTH(1),1166:             WRITE(LUNIT,'(10F13.7)') EOFS(1), EOFS(NSTEPPLUS+NSTEPMINUS+1), EOFS(NSTEPPLUS+1), PATHLENGTH(1),
1173:      &                               PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1), LAMBDATS, LAMBDAP, LAMBDAM, DISTP, DISTM1167:      &                               PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1), LAMBDATS, LAMBDAP, LAMBDAM, DISTP, DISTM
1174:             CLOSE(LUNIT)1168:             CLOSE(LUNIT)
1175:             LUNIT=GETUNIT()1169:             LUNIT=GETUNIT()
1176:             IF (MULTIJOBT) THEN1170:             OPEN(UNIT=LUNIT,FILE='foldratios',STATUS='UNKNOWN')
1177:                OPEN(UNIT=LUNIT,FILE='foldratios',STATUS='UNKNOWN',POSITION='APPEND') 
1178:             ELSE 
1179:                OPEN(UNIT=LUNIT,FILE='foldratios',STATUS='UNKNOWN') 
1180:             ENDIF 
1181:             IF (NEG.EQ.1) THEN1171:             IF (NEG.EQ.1) THEN
1182:                WRITE(LUNIT,'(12G15.5)') 1172:                WRITE(LUNIT,'(12G12.5)') 
1183:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(ABS(lambdats)*PATHLENGTH(1)**2),1173:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(ABS(lambdats)*PATHLENGTH(1)**2),
1184:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(ABS(lambdats)*PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1)**2),1174:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(ABS(lambdats)*PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1)**2),
1185:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(ABS(lambdats)*DISTP**2),1175:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(ABS(lambdats)*DISTP**2),
1186:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(ABS(lambdats)*DISTM**2),1176:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(ABS(lambdats)*DISTM**2),
1187:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(lambdap*PATHLENGTH(1)**2),1177:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(lambdap*PATHLENGTH(1)**2),
1188:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(lambdam*PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1)**2),1178:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(lambdam*PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1)**2),
1189:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(lambdap*DISTP**2),1179:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(lambdap*DISTP**2),
1190:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(lambdam*DISTM**2),1180:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(lambdam*DISTM**2),
1191:      &            PATHLENGTH(1),PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1),DISTP, DISTM1181:      &            PATHLENGTH(1),PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1),DISTP, DISTM
1192:             ELSE1182:             ELSE
1193:                WRITE(LUNIT,'(12G15.5)') 1183:                WRITE(LUNIT,'(12G12.5)') 
1194:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(ABS(lambdats)*PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1)**2),1184:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(ABS(lambdats)*PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1)**2),
1195:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(ABS(lambdats)*PATHLENGTH(1)**2),1185:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(ABS(lambdats)*PATHLENGTH(1)**2),
1196:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(ABS(lambdats)*DISTM**2),1186:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(ABS(lambdats)*DISTM**2),
1197:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(ABS(lambdats)*DISTP**2),1187:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(ABS(lambdats)*DISTP**2),
1198:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(lambdam*PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1)**2),1188:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(lambdam*PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1)**2),
1199:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(lambdap*PATHLENGTH(1)**2),1189:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(lambdap*PATHLENGTH(1)**2),
1200:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(lambdam*DISTM**2),1190:      &           -6*(Eofs(nstepplus+nstepminus+1)-Eofs(nstepplus+1))/(lambdam*DISTM**2),
1201:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(lambdap*DISTP**2),1191:      &            6*(Eofs(nstepplus+1)-Eofs(1))/(lambdap*DISTP**2),
1202:      &            PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1),PATHLENGTH(1),DISTM, DISTP1192:      &            PATHLENGTH(NSTEPPLUS+NSTEPMINUS+1),PATHLENGTH(1),DISTM, DISTP
1203:             ENDIF1193:             ENDIF


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hdiff - version: 2.1.0