hdiff output

r30677/SBM.f 2016-07-06 15:35:51.643441813 +0100 r30676/SBM.f 2016-07-06 15:35:51.975446609 +0100
470:       integer NATOMS,C1470:       integer NATOMS,C1
471:       DOUBLE PRECISION x(NATOMS), y(NATOMS), z(NATOMS), grad(3*NATOMS),471:       DOUBLE PRECISION x(NATOMS), y(NATOMS), z(NATOMS), grad(3*NATOMS),
472:      Q energy472:      Q energy
473:       integer NTA473:       integer NTA
474:       LOGICAL SKIP,NOCRST474:       LOGICAL SKIP,NOCRST
475: 475: 
476:       DOUBLE PRECISION RIJ,RKJ,RIK,ANT,XIJ,YIJ,476:       DOUBLE PRECISION RIJ,RKJ,RIK,ANT,XIJ,YIJ,
477:      + ZIJ,XKJ,YKJ,ZKJ, DF477:      + ZIJ,XKJ,YKJ,ZKJ, DF
478:       DOUBLE PRECISION CT0, CT1, CT2, DA, ST, 478:       DOUBLE PRECISION CT0, CT1, CT2, DA, ST, 
479:      + CIK, CII, CKK, DT1, DT2, DT3, DT4, DT5, DT6, DT7, DT8, DT9,  STH479:      + CIK, CII, CKK, DT1, DT2, DT3, DT4, DT5, DT6, DT7, DT8, DT9,  STH
480:       DOUBLE PRECISION ONE,NEGONE480: 
481: 481: 
482:         DOUBLE PRECISION ANTC(NTA), Tk(NTA)482:         DOUBLE PRECISION ANTC(NTA), Tk(NTA)
483:         INTEGER II, IT(NTA), JT(NTA), KT(NTA)483:         INTEGER II, IT(NTA), JT(NTA), KT(NTA)
484:         INTEGER I3, J3, K3484:         INTEGER I3, J3, K3
485:         ONE=1.0485: 
486:         NEGONE=-1.0 
487: !$OMP PARALLEL PRIVATE(RIJ,RKJ,RIK,ANT,XIJ,YIJ,ZIJ,XKJ,YKJ,486: !$OMP PARALLEL PRIVATE(RIJ,RKJ,RIK,ANT,XIJ,YIJ,ZIJ,XKJ,YKJ,
488: !$OMP&  ZKJ,DF,CT0,CT1,CT2,DA,ST,CIK,CII,CKK,DT1,DT2,DT3,DT4,487: !$OMP&  ZKJ,DF,CT0,CT1,CT2,DA,ST,CIK,CII,CKK,DT1,DT2,DT3,DT4,
489: !$OMP&  DT5,DT6,DT7,DT8,DT9,STH) REDUCTION(+:ENERGY,grad)488: !$OMP&  DT5,DT6,DT7,DT8,DT9,STH) REDUCTION(+:ENERGY,grad)
490: !$OMP DO489: !$OMP DO
491:           DO II = 1, nTA490:           DO II = 1, nTA
492:             I3 = IT(II)491:             I3 = IT(II)
493:             J3 = JT(II)492:             J3 = JT(II)
494:             K3 = KT(II)493:             K3 = KT(II)
495:             XIJ = X(I3)-X(J3)494:             XIJ = X(I3)-X(J3)
496:             YIJ = Y(I3)-Y(J3)495:             YIJ = Y(I3)-Y(J3)
497:             ZIJ = Z(I3)-Z(J3)496:             ZIJ = Z(I3)-Z(J3)
498:             XKJ = X(K3)-X(J3)497:             XKJ = X(K3)-X(J3)
499:             YKJ = Y(K3)-Y(J3)498:             YKJ = Y(K3)-Y(J3)
500:             ZKJ = Z(K3)-Z(J3)499:             ZKJ = Z(K3)-Z(J3)
501:             RIJ = XIJ*XIJ+YIJ*YIJ+ZIJ*ZIJ500:             RIJ = XIJ*XIJ+YIJ*YIJ+ZIJ*ZIJ
502:             RKJ = XKJ*XKJ+YKJ*YKJ+ZKJ*ZKJ501:             RKJ = XKJ*XKJ+YKJ*YKJ+ZKJ*ZKJ
503:             RIK = SQRT(RIJ*RKJ)502:             RIK = SQRT(RIJ*RKJ)
504:             CT0 = (XIJ*XKJ+YIJ*YKJ+ZIJ*ZKJ)/RIK503:             CT0 = (XIJ*XKJ+YIJ*YKJ+ZIJ*ZKJ)/RIK
505:             CT1 = MAX(NEGONE,CT0)504:             CT1 = MAX(-1.0,CT0)
506:             CT2 = MIN(ONE,CT1)505:             CT2 = MIN(1.0,CT1)
507:             ANT = ACOS(CT2)506:             ANT = ACOS(CT2)
508:             DA = ANT - ANTC(II)507:             DA = ANT - ANTC(II)
509:             DF = TK(II)*DA508:             DF = TK(II)*DA
510:             ST = -(DF)/SIN(ANT)509:             ST = -(DF)/SIN(ANT)
511:             STH = ST*CT2510:             STH = ST*CT2
512:             CIK = ST/RIK511:             CIK = ST/RIK
513:             CII = STH/RIJ512:             CII = STH/RIJ
514:             CKK = STH/RKJ513:             CKK = STH/RKJ
515:             DT1 = CIK*XKJ-CII*XIJ514:             DT1 = CIK*XKJ-CII*XIJ
516:             DT2 = CIK*YKJ-CII*YIJ515:             DT2 = CIK*YKJ-CII*YIJ
565:      + ZKJ,XKL,YKL,ZKL,RIJ, RKJ,RKL,DX,DY,564:      + ZKJ,XKL,YKL,ZKL,RIJ, RKJ,RKL,DX,DY,
566:      + DZ, GX,GY,GZ,CT,CPHI,565:      + DZ, GX,GY,GZ,CT,CPHI,
567:      + SPHI,Z1, Z2,FXI,FYI,FZI,566:      + SPHI,Z1, Z2,FXI,FYI,FZI,
568:      + FXJ,FYJ,FZJ, FXK,FYK,FZK,567:      + FXJ,FYJ,FZJ, FXK,FYK,FZK,
569:      + FXL,FYL,FZL,DF,Z10,Z20,Z12,Z11,Z22,ftem,CT0,CT1,AP0,AP1,568:      + FXL,FYL,FZL,DF,Z10,Z20,Z12,Z11,Z22,ftem,CT0,CT1,AP0,AP1,
570:      + Dums,DFLIM, DF1, DF0, DR1, DR2,DR3,DR4,DR5,DR6,DRX,DRY,DRZ,569:      + Dums,DFLIM, DF1, DF0, DR1, DR2,DR3,DR4,DR5,DR6,DRX,DRY,DRZ,
571:      + S,HGoverG,FGoverG,A1,A3570:      + S,HGoverG,FGoverG,A1,A3
572: 571: 
573: 572: 
574: C573: C
575:       double precision  TM24,TM06,tenm3,zero,one,NEGONE,two,four,six,twelve574:       double precision  TM24,TM06,tenm3,zero,one,two,four,six,twelve
576: 575: 
577:       DOUBLE PRECISION TT1, TT2, TT3, TT4, TT1X,TT1Y,TT1Z,TT2X,TT2Y,576:       DOUBLE PRECISION TT1, TT2, TT3, TT4, TT1X,TT1Y,TT1Z,TT2X,TT2Y,
578:      + TT2Z, TT3X, TT3Y, TT3Z, TT4X, TT4Y, TT4Z577:      + TT2Z, TT3X, TT3Y, TT3Z, TT4X, TT4Y, TT4Z
579: 578: 
580:       DATA TM24,TM06,tenm3/1.0d-24,1.0d-06,1.0d-03/579:       DATA TM24,TM06,tenm3/1.0d-24,1.0d-06,1.0d-03/
 580:       data zero,one,two,four,six,twelve/0.d0,1.d0,2.d0,4.d0,6.d0,12.d0/
581: 581: 
582:       double precision pi582:       double precision pi
583:       pi = 3.14159265358979323846264338327950288419716939937510583:       pi = 3.14159265358979323846264338327950288419716939937510
584:       ONE=1.0 
585:       NEGONE=-1.0 
586: 584: 
587: !$OMP PARALLEL PRIVATE(I,I3,J3,K3,L3,II,XIJ,YIJ,ZIJ,XKJ,YKJ, 585: !$OMP PARALLEL PRIVATE(I,I3,J3,K3,L3,II,XIJ,YIJ,ZIJ,XKJ,YKJ, 
588: !$OMP& ZKJ,XKL,YKL,ZKL,RIJ,RKJ,RKL,DX,DY, 586: !$OMP& ZKJ,XKL,YKL,ZKL,RIJ,RKJ,RKL,DX,DY, 
589: !$OMP& DZ, GX,GY,GZ,CT,CPHI,587: !$OMP& DZ, GX,GY,GZ,CT,CPHI,
590: !$OMP& SPHI,Z1, Z2,FXI,FYI,FZI,588: !$OMP& SPHI,Z1, Z2,FXI,FYI,FZI,
591: !$OMP& FXJ,FYJ,FZJ, FXK,FYK,FZK,589: !$OMP& FXJ,FYJ,FZJ, FXK,FYK,FZK,
592: !$OMP& FXL,FYL,FZL,DF,Z10,Z20,Z12,Z11,Z22,CT0,CT1,AP0,AP1,590: !$OMP& FXL,FYL,FZL,DF,Z10,Z20,Z12,Z11,Z22,CT0,CT1,AP0,AP1,
593: !$OMP& Dums,DFLIM, DF1, DF0, DR1, DR2,DR3,DR4,DR5,DR6,DRX,DRY,DRZ,591: !$OMP& Dums,DFLIM, DF1, DF0, DR1, DR2,DR3,DR4,DR5,DR6,DRX,DRY,DRZ,
594: !$OMP& S,HGoverG,FGoverG,A1,A3,TT1,TT2,TT3,TT4,TT1X,TT1Y,TT1Z,TT2X,592: !$OMP& S,HGoverG,FGoverG,A1,A3,TT1,TT2,TT3,TT4,TT1X,TT1Y,TT1Z,TT2X,
595: !$OMP& TT2Y,TT2Z,TT3X,TT3Y,TT3Z,TT4X,TT4Y,TT4Z) REDUCTION(+:energy,grad)593: !$OMP& TT2Y,TT2Z,TT3X,TT3Y,TT3Z,TT4X,TT4Y,TT4Z) REDUCTION(+:energy,grad)
621:             GY = XKJ*ZKL-ZKJ*XKL619:             GY = XKJ*ZKL-ZKJ*XKL
622:             GZ = YKJ*XKL-XKJ*YKL620:             GZ = YKJ*XKL-XKJ*YKL
623:             FXI = SQRT(DX*DX+DY*DY+DZ*DZ)621:             FXI = SQRT(DX*DX+DY*DY+DZ*DZ)
624:             FYI = SQRT(GX*GX+GY*GY+GZ*GZ)622:             FYI = SQRT(GX*GX+GY*GY+GZ*GZ)
625:             CT = DX*GX+DY*GY+DZ*GZ623:             CT = DX*GX+DY*GY+DZ*GZ
626:             z10 = 1.0/FXI624:             z10 = 1.0/FXI
627:             z20 = 1.0/FYI625:             z20 = 1.0/FYI
628:             Z12 = Z10*Z20626:             Z12 = Z10*Z20
629:             Z1 = Z10627:             Z1 = Z10
630:             Z2 = Z20628:             Z2 = Z20
631:             CT0 = MIN(ONE,CT*Z12)629:             CT0 = MIN(1.0,CT*Z12)
632:             CT1 = MAX(NEGONE,CT0)630:             CT1 = MAX(-1.0,CT0)
633:             S = XKJ*(DZ*GY-DY*GZ)+YKJ*(DX*GZ-DZ*GX)+ZKJ*(DY*GX-DX*GY)631:             S = XKJ*(DZ*GY-DY*GZ)+YKJ*(DX*GZ-DZ*GX)+ZKJ*(DY*GX-DX*GY)
634:             AP0 = ACOS(CT1)632:             AP0 = ACOS(CT1)
635:             AP1 = PI-SIGN(AP0,S)633:             AP1 = PI-SIGN(AP0,S)
636:             CT = AP1634:             CT = AP1
637:             CPHI = COS(AP1)635:             CPHI = COS(AP1)
638:             SPHI = SIN(AP1)636:             SPHI = SIN(AP1)
639: ! Here is the energy part637: ! Here is the energy part
640:           A1=CT-PHISBM(II)638:           A1=CT-PHISBM(II)
641:           A3=A1*3639:           A3=A1*3
642: 640: 


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hdiff - version: 2.1.0