hdiff output

r22645/gsbp.src 2017-01-21 10:34:20.022250000 +0000 r22644/gsbp.src 2017-01-21 10:34:20.318250000 +0000
4041:      $        NORDER,XPOL,YPOL,ZPOL,COEF(II),TMPEMN,EMN(NORDER)4041:      $        NORDER,XPOL,YPOL,ZPOL,COEF(II),TMPEMN,EMN(NORDER)
4042:       ENDDO4042:       ENDDO
4043: 4043: 
4044:  110  CONTINUE4044:  110  CONTINUE
4045: 4045: 
4046: C  QC_PS_UW08: now remove the QM atom contributions to COEF before4046: C  QC_PS_UW08: now remove the QM atom contributions to COEF before
4047: C  printing and returning to main program4047: C  printing and returning to main program
4048: c4048: c
4049: ##IF SCCDFTB4049: ##IF SCCDFTB
4050:       NSCCTMP=04050:       NSCCTMP=0
4051:       i_loop2: DO I=1,NTRB4051:       i_loop: DO I=1,NTRB
4052:          J=LSTRB(I)4052:          J=LSTRB(I)
4053:          IF ((IGMSEL(J) .NE. 1).and.(IGMSEL(J) .NE. 2)) cycle i_loop24053:          IF ((IGMSEL(J) .NE. 1).and.(IGMSEL(J) .NE. 2)) cycle i_loop
4054:          NSCCTMP=NSCCTMP + 14054:          NSCCTMP=NSCCTMP + 1
4055:          CCC=QMULI2(NSCCTMP,1)4055:          CCC=QMULI2(NSCCTMP,1)
4056:          IF(CCC.EQ.ZERO) cycle i_loop24056:          IF(CCC.EQ.ZERO) cycle i_loop
4057:          XG=X(J)-RRXCEN4057:          XG=X(J)-RRXCEN
4058:          YG=Y(J)-RRYCEN4058:          YG=Y(J)-RRYCEN
4059:          ZG=Z(J)-RRZCEN4059:          ZG=Z(J)-RRZCEN
4060: 4060: 
4061:          CALL LPOL2(XNPOL,XG,XSCALE,ALPX)4061:          CALL LPOL2(XNPOL,XG,XSCALE,ALPX)
4062:          CALL LPOL2(YNPOL,YG,YSCALE,ALPY)4062:          CALL LPOL2(YNPOL,YG,YSCALE,ALPY)
4063:          CALL LPOL2(ZNPOL,ZG,ZSCALE,ALPZ)4063:          CALL LPOL2(ZNPOL,ZG,ZSCALE,ALPZ)
4064: 4064: 
4065:          DO II=1,NTPOL4065:          DO II=1,NTPOL
4066:             XPOL=LSTPX(II)4066:             XPOL=LSTPX(II)
4067:             YPOL=LSTPY(II)4067:             YPOL=LSTPY(II)
4068:             ZPOL=LSTPZ(II)4068:             ZPOL=LSTPZ(II)
4069:             NORM=BNORM(II)4069:             NORM=BNORM(II)
4070:             COEF(II)=COEF(II)-CCC*NORM*4070:             COEF(II)=COEF(II)-CCC*NORM*
4071:      $                        ALPX(XPOL+1)*ALPY(YPOL+1)*ALPZ(ZPOL+1)4071:      $                        ALPX(XPOL+1)*ALPY(YPOL+1)*ALPZ(ZPOL+1)
4072:          ENDDO4072:          ENDDO
4073: C4073: C
4074:       ENDDO i_loop24074:       ENDDO i_loop
4075: 4075: 
4076: ##ENDIF4076: ##ENDIF
4077: 4077: 
4078: 4078: 
4079:       RETURN4079:       RETURN
4080:       END4080:       END
4081: 4081: 
4082:       SUBROUTINE SPHE_STPOL(NTRB,LSTRB,X,Y,Z,CG,NTPOL,SRDIST,4082:       SUBROUTINE SPHE_STPOL(NTRB,LSTRB,X,Y,Z,CG,NTPOL,SRDIST,
4083:      $           RRXCEN,RRYCEN,RRZCEN,MIJ,COEF,EMN,4083:      $           RRXCEN,RRYCEN,RRZCEN,MIJ,COEF,EMN,
4084:      $           AR,AC,AS,AP,NMPOL,4084:      $           AR,AC,AS,AP,NMPOL,
4292:      $        NORDER,L,M,COEF(II),TMPEMN,EMN(NORDER)4292:      $        NORDER,L,M,COEF(II),TMPEMN,EMN(NORDER)
4293:       ENDDO4293:       ENDDO
4294: c4294: c
4295:  110  CONTINUE4295:  110  CONTINUE
4296: c QC_PS_UW04: now remove the QM atom contributions to COEF before 4296: c QC_PS_UW04: now remove the QM atom contributions to COEF before 
4297: C  printing and returning to main program4297: C  printing and returning to main program
4298: c4298: c
4299: ##IF SCCDFTB4299: ##IF SCCDFTB
4300:       NSCCTMP=04300:       NSCCTMP=0
4301:       KK=14301:       KK=1
4302:       i_loop2: DO I=1,NTRB4302:       i_loop: DO I=1,NTRB
4303:          J =LSTRB(I)4303:          J =LSTRB(I)
4304:          IF ((IGMSEL(J) .NE. 1).and.(IGMSEL(J) .NE. 2)) cycle i_loop24304:          IF ((IGMSEL(J) .NE. 1).and.(IGMSEL(J) .NE. 2)) cycle i_loop
4305:          NSCCTMP=NSCCTMP + 14305:          NSCCTMP=NSCCTMP + 1
4306:          CCC=QMULI2(NSCCTMP,KK)4306:          CCC=QMULI2(NSCCTMP,KK)
4307: C Haibo Yu 4307: C Haibo Yu 
4308:          IF (NSCCTMP .EQ. NSCCTC) THEN4308:          IF (NSCCTMP .EQ. NSCCTC) THEN
4309:             NSCCTMP = 04309:             NSCCTMP = 0
4310:             KK = KK + 14310:             KK = KK + 1
4311:          ENDIF4311:          ENDIF
4312: C Haibo Yu4312: C Haibo Yu
4313:          IF(CCC.EQ.ZERO) cycle i_loop24313:          IF(CCC.EQ.ZERO) cycle i_loop
4314:          XDIFF=X(J)-RRXCEN4314:          XDIFF=X(J)-RRXCEN
4315:          YDIFF=Y(J)-RRYCEN4315:          YDIFF=Y(J)-RRYCEN
4316:          ZDIFF=Z(J)-RRZCEN4316:          ZDIFF=Z(J)-RRZCEN
4317:          R2=XDIFF*XDIFF+YDIFF*YDIFF+ZDIFF*ZDIFF4317:          R2=XDIFF*XDIFF+YDIFF*YDIFF+ZDIFF*ZDIFF
4318:          IF(R2.GT.SRDIST2) cycle i_loop24318:          IF(R2.GT.SRDIST2) cycle i_loop
4319:          R=SQRT(R2)4319:          R=SQRT(R2)
4320:          CT=ZDIFF/R4320:          CT=ZDIFF/R
4321:          ST=SQRT(ONE-(ZDIFF*ZDIFF)/R2)4321:          ST=SQRT(ONE-(ZDIFF*ZDIFF)/R2)
4322:          CP=XDIFF/R/ST4322:          CP=XDIFF/R/ST
4323:          SP=YDIFF/R/ST4323:          SP=YDIFF/R/ST
4324:          IF(R2.LT.RSMALL) THEN                      ! in the origin4324:          IF(R2.LT.RSMALL) THEN                      ! in the origin
4325:             CT=ZERO4325:             CT=ZERO
4326:             CP=ZERO4326:             CP=ZERO
4327:             SP=ZERO4327:             SP=ZERO
4328:          ELSEIF(XDIFF.GT.-RSMALL.AND.XDIFF.LT.RSMALL.AND. ! in the Z-axis4328:          ELSEIF(XDIFF.GT.-RSMALL.AND.XDIFF.LT.RSMALL.AND. ! in the Z-axis
4348:             NORM=BNORM(II)4348:             NORM=BNORM(II)
4349:             IF(L.GE.0.AND.M.EQ.0) THEN4349:             IF(L.GE.0.AND.M.EQ.0) THEN
4350:                COEF(II)=COEF(II)-CCC*NORM*AR(L)*AP(L,M)4350:                COEF(II)=COEF(II)-CCC*NORM*AR(L)*AP(L,M)
4351:             ELSEIF(L.GT.0.AND.M.GT.0) THEN4351:             ELSEIF(L.GT.0.AND.M.GT.0) THEN
4352:                COEF(II)=COEF(II)-CCC*NORM*AR(L)*AC(M)*AP(L,M)4352:                COEF(II)=COEF(II)-CCC*NORM*AR(L)*AC(M)*AP(L,M)
4353:             ELSEIF(L.GT.0.AND.M.LT.0) THEN4353:             ELSEIF(L.GT.0.AND.M.LT.0) THEN
4354:                M=-M4354:                M=-M
4355:                COEF(II)=COEF(II)-CCC*NORM*AR(L)*AS(M)*AP(L,M)4355:                COEF(II)=COEF(II)-CCC*NORM*AR(L)*AS(M)*AP(L,M)
4356:             ENDIF4356:             ENDIF
4357:          ENDDO4357:          ENDDO
4358:       ENDDO i_loop24358:       ENDDO i_loop
4359: ##ENDIF4359: ##ENDIF
4360: 4360: 
4361:       RETURN4361:       RETURN
4362:       END4362:       END
4363: 4363: 
4364:       SUBROUTINE RECT_GSBP3(NTRB,LSTRB,X,Y,Z,CG,NTPOL,MAXNPOL,4364:       SUBROUTINE RECT_GSBP3(NTRB,LSTRB,X,Y,Z,CG,NTPOL,MAXNPOL,
4365:      $           RRXCEN,RRYCEN,RRZCEN,XSCALE,YSCALE,ZSCALE,4365:      $           RRXCEN,RRYCEN,RRZCEN,XSCALE,YSCALE,ZSCALE,
4366:      $           MIJ,COEF,4366:      $           MIJ,COEF,
4367:      $           RXNBFX,RXNBFY,RXNBFZ,4367:      $           RXNBFX,RXNBFY,RXNBFZ,
4368:      $           LSTPX,LSTPY,LSTPZ,BNORM,4368:      $           LSTPX,LSTPY,LSTPZ,BNORM,


legend
Lines Added 
Lines changed
 Lines Removed

hdiff - version: 2.1.0