hdiff output

r32057/frausi.f 2017-03-09 12:30:11.445056311 +0000 r32056/frausi.f 2017-03-09 12:30:12.313067765 +0000
 25: C   The parameters etc..are taken from PRB 47 12754 1993 25: C   The parameters etc..are taken from PRB 47 12754 1993
 26: C   and PRB 50 5645 1994 in case you were wondering. 26: C   and PRB 50 5645 1994 in case you were wondering.
 27:  27: 
 28:       SUBROUTINE FRAUSI(N,XS,deriv1st,ENERGY,GTEST,ANGSTROM,natoms) 28:       SUBROUTINE FRAUSI(N,XS,deriv1st,ENERGY,GTEST,ANGSTROM,natoms)
 29:       use distance 29:       use distance
 30:       IMPLICIT NONE 30:       IMPLICIT NONE
 31:  31: 
 32:       DOUBLE PRECISION EPSs,EPSp,C1, C2, C3, C4, C5, 32:       DOUBLE PRECISION EPSs,EPSp,C1, C2, C3, C4, C5,
 33:      3                 C6, C7, C8, C9, C10,A1,B1,Ssssig,Sspsig, 33:      3                 C6, C7, C8, C9, C10,A1,B1,Ssssig,Sspsig,
 34:      4                 Sppsig,Spppi,Hsssig,Hspsig,Hppsig,Hpppi, 34:      4                 Sppsig,Spppi,Hsssig,Hspsig,Hppsig,Hpppi,
 35:      5                 C11,C12, Ang2Bohr, H2eV 35:      5                 C11,C12, Ang2Bohr, H2eV, HBohr2eVAng
  36:  
 36:       PARAMETER (EPSs=-0.3878175D0, EPSp=-0.166954D0, 37:       PARAMETER (EPSs=-0.3878175D0, EPSp=-0.166954D0,
 37:      /     A1=1.0D0,B1=5.05D0, 38:      /     A1=1.0D0,B1=5.05D0,
 38:      /     C1=20.9904791D0,C2=-18.6227459D0, 39:      /     C1=20.9904791D0,C2=-18.6227459D0,
 39:      /    C3=13.0417919D0, C4=-7.1832245D0, C5=3.0080981D0, 40:      /    C3=13.0417919D0, C4=-7.1832245D0, C5=3.0080981D0,
 40:      /    C6=-0.8713337D0, C7=0.1321772D0, C8=-3.6D-06, 41:      /    C6=-0.8713337D0, C7=0.1321772D0, C8=-3.6D-06,
 41:      /    C9=-4.5D-06, C10=1.71D-05,C11=-9.0D-06,C12=-2.17D-05, 42:      /    C9=-4.5D-06, C10=1.71D-05,C11=-9.0D-06,C12=-2.17D-05,
 42:      /    Ang2Bohr=1.889725989D0, H2eV=27.2113961D0) 43:      /    Ang2Bohr=1.889725989D0, H2eV=27.2113961D0, HBohr2eVAng=51.4220824D0)
 43:  44: 
 44:       INTEGER N,natoms 45:       INTEGER N,natoms
 45:       DOUBLE PRECISION Q(NATOMS,NATOMS),deriv1st(3*NATOMS)  46:       DOUBLE PRECISION Q(NATOMS,NATOMS),deriv1st(3*NATOMS) 
 46:  47: 
 47:  48: 
 48:       LOGICAL GTEST,ANGSTROM 49:       LOGICAL GTEST,ANGSTROM
 49:       INTEGER I, J, K, AI, AJ, NDIM, NMAX, I2, J2, K2,  INFO 50:       INTEGER I, J, K, AI, AJ, NDIM, NMAX, I2, J2, K2,  INFO
 50:       DOUBLE PRECISION DIST(NATOMS,NATOMS), 51:       DOUBLE PRECISION DIST(NATOMS,NATOMS),
 51:      1                 WORK(24*NATOMS), 52:      1                 WORK(24*NATOMS),
 52:      2                 S(4*NATOMS,4*NATOMS), 53:      2                 S(4*NATOMS,4*NATOMS),
 57:       COMMON /FAIL/ FTEST 58:       COMMON /FAIL/ FTEST
 58:       if(.not. allocated(R)) allocate(R(NATOMS,NATOMS)) 59:       if(.not. allocated(R)) allocate(R(NATOMS,NATOMS))
 59:       if(.not. allocated(DIRCOS)) allocate(DIRCOS(NATOMS,NATOMS,3)) 60:       if(.not. allocated(DIRCOS)) allocate(DIRCOS(NATOMS,NATOMS,3))
 60:       if(.not. allocated(Horig)) allocate(Horig(4*NATOMS,4*NATOMS)) 61:       if(.not. allocated(Horig)) allocate(Horig(4*NATOMS,4*NATOMS))
 61:       if(.not. allocated(DIAG)) allocate(DIAG(4*NATOMS)) 62:       if(.not. allocated(DIAG)) allocate(DIAG(4*NATOMS))
 62:  63: 
 63:  64: 
 64:        65:       
 65:  66: 
 66: C   Calculate distance matrix 67: C   Calculate distance matrix
  68: 
 67:       DO I=1,N 69:       DO I=1,N
 68:        I2=3*(I-1) 70:        I2=3*(I-1)
 69:        R(I,I)=0.0D0 71:        R(I,I)=0.0D0
 70:        DO J=I+1,N 72:        DO J=I+1,N
 71:             J2=3*(J-1) 73:             J2=3*(J-1)
 72:             DIST(I,J)=(XS(I2+1)-XS(J2+1))**2+(XS(I2+2)-XS(J2+2))**2 74:             DIST(I,J)=(XS(I2+1)-XS(J2+1))**2+(XS(I2+2)-XS(J2+2))**2
 73:      1                +(XS(I2+3)-XS(J2+3))**2 75:      1                +(XS(I2+3)-XS(J2+3))**2
 74:           R(I,J)=SQRT(DIST(I,J)) 76:           R(I,J)=SQRT(DIST(I,J))
 75:  77: 
 76: C   Now the direction cosines 78: C   Now the direction cosines
136: C         AI2=2*AI138: C         AI2=2*AI
137:          DO J=I+1,N139:          DO J=I+1,N
138:             AJ=4*(J-1)140:             AJ=4*(J-1)
139: 141: 
140: C   Dependence of V on distance between atoms R(I,J)142: C   Dependence of V on distance between atoms R(I,J)
141: C   Similarly, S must scale with R(I,J)143: C   Similarly, S must scale with R(I,J)
142: 144: 
143: C   Calculate the overlap matrix S(I,J), related to these parameters145: C   Calculate the overlap matrix S(I,J), related to these parameters
144: C   by the Slater-Koster scheme146: C   by the Slater-Koster scheme
145: 147: 
146:            CALL OVERL(I,J,Ssssig, Sspsig, Sppsig, Spppi,natoms)148:            CALL OVERL(N,I,J,Ssssig, Sspsig, Sppsig, Spppi,natoms)
147: 149: 
148: 150: 
149:             S((AI+1),(AJ+1))=Ssssig151:             S((AI+1),(AJ+1))=Ssssig
150:             S((AI+1),(AJ+2))=DIRCOS(I,J,1)*Sspsig152:             S((AI+1),(AJ+2))=DIRCOS(I,J,1)*Sspsig
151:             S((AI+1),(AJ+3))=DIRCOS(I,J,2)*Sspsig153:             S((AI+1),(AJ+3))=DIRCOS(I,J,2)*Sspsig
152:             S((AI+1),(AJ+4))=DIRCOS(I,J,3)*Sspsig154:             S((AI+1),(AJ+4))=DIRCOS(I,J,3)*Sspsig
153: 155: 
154:             S((AI+2),(AJ+1))=-S((AI+1),(AJ+2))156:             S((AI+2),(AJ+1))=-S((AI+1),(AJ+2))
155:             S((AI+2),(AJ+2))=DIRCOS(I,J,1)**2*Sppsig+(1.0D0-157:             S((AI+2),(AJ+2))=DIRCOS(I,J,1)**2*Sppsig+(1.0D0-
156:      1                       DIRCOS(I,J,1)**2)*Spppi158:      1                       DIRCOS(I,J,1)**2)*Spppi
170:             S((AI+4),(AJ+2))=S((AI+2),(AJ+4))172:             S((AI+4),(AJ+2))=S((AI+2),(AJ+4))
171:             S((AI+4),(AJ+3))=S((AI+3),(AJ+4))173:             S((AI+4),(AJ+3))=S((AI+3),(AJ+4))
172:             S((AI+4),(AJ+4))=DIRCOS(I,J,3)**2*Sppsig+(1.0D0-174:             S((AI+4),(AJ+4))=DIRCOS(I,J,3)**2*Sppsig+(1.0D0-
173:      1                       DIRCOS(I,J,3)**2)*Spppi175:      1                       DIRCOS(I,J,3)**2)*Spppi
174: 176: 
175:             177:             
176: C   Hamiltonian is found using the Slater-Koster scheme178: C   Hamiltonian is found using the Slater-Koster scheme
177: C   as shown in their paper and Harrison's book p.481179: C   as shown in their paper and Harrison's book p.481
178: C   which relates H to the parameter V using direction cosines.180: C   which relates H to the parameter V using direction cosines.
179:       181:       
180:            CALL HAMIL(I,J,Hsssig, Hspsig, Hppsig, Hpppi,natoms)182:            CALL HAMIL(N,I,J,Hsssig, Hspsig, Hppsig, Hpppi,natoms)
181: 183: 
182: 184: 
183:             H((AI+1),(AJ+1))=Hsssig185:             H((AI+1),(AJ+1))=Hsssig
184:             H((AI+1),(AJ+2))=DIRCOS(I,J,1)*Hspsig186:             H((AI+1),(AJ+2))=DIRCOS(I,J,1)*Hspsig
185:             H((AI+1),(AJ+3))=DIRCOS(I,J,2)*Hspsig187:             H((AI+1),(AJ+3))=DIRCOS(I,J,2)*Hspsig
186:             H((AI+1),(AJ+4))=DIRCOS(I,J,3)*Hspsig188:             H((AI+1),(AJ+4))=DIRCOS(I,J,3)*Hspsig
187: 189: 
188:             H((AI+2),(AJ+1))=-H((AI+1),(AJ+2))190:             H((AI+2),(AJ+1))=-H((AI+1),(AJ+2))
189:             H((AI+2),(AJ+2))=DIRCOS(I,J,1)**2*Hppsig+(1.0D0-191:             H((AI+2),(AJ+2))=DIRCOS(I,J,1)**2*Hppsig+(1.0D0-
190:      1           DIRCOS(I,J,1)**2)*Hpppi192:      1           DIRCOS(I,J,1)**2)*Hpppi
320:       END IF322:       END IF
321: 323: 
322:       RETURN324:       RETURN
323:       END325:       END
324: 326: 
325: C   327: C   
326: C  subroutine to expand the polynomial sum for the overlap matrix elements328: C  subroutine to expand the polynomial sum for the overlap matrix elements
327: C  this is between same element....same element/diff element will be more329: C  this is between same element....same element/diff element will be more
328: C   330: C   
329: 331: 
330:       SUBROUTINE OVERL(K,L,SSSs,SSPs,SPPs,SPPp,natoms)332:       SUBROUTINE OVERL(N,K,L,SSSs,SSPs,SPPs,SPPp,natoms)
331:       use distance333:       use distance
332:       IMPLICIT NONE334:       IMPLICIT NONE
333:       INTEGER  K,L,natoms335:       INTEGER  K,L,natoms
 336: 
 337:       INTEGER N
334:       DOUBLE PRECISION Q(NATOMS,NATOMS)338:       DOUBLE PRECISION Q(NATOMS,NATOMS)
335: 339: 
336:       DOUBLE PRECISION SSSs,SSPs,SPPs,SPPp,340:       DOUBLE PRECISION SSSs,SSPs,SPPs,SPPp,
337:      /     D1,D2,D3,341:      /     D1,D2,D3,
338:      7     D4,D5,D6,D7,D8,D9,D10,D11,D12,D13,D14,D15,D16,D17,D18,D19,D20,342:      7     D4,D5,D6,D7,D8,D9,D10,D11,D12,D13,D14,D15,D16,D17,D18,D19,D20,
339:      8     D21,D22,D23,D24,D25,D26,D27,D28,D29,D30,D31,D32,D33,D34,D35,D36,343:      8     D21,D22,D23,D24,D25,D26,D27,D28,D29,D30,D31,D32,D33,D34,D35,D36,
340:      9     D37,D38,D39,D40,A3,B3,D41,D42,D43,D44,D45,D46,D47,D48344:      9     D37,D38,D39,D40,A3,B3,D41,D42,D43,D44,D45,D46,D47,D48
341: 345: 
342:       PARAMETER ( D1=0.3942975, D2=-0.3092186, D3=0.1395490,346:       PARAMETER ( D1=0.3942975, D2=-0.3092186, D3=0.1395490,
343:      /     D4=-0.0176746, D5=-0.0169834,347:      /     D4=-0.0176746, D5=-0.0169834,
451:          SPPp=SPPp-0.0001838066680916461D0455:          SPPp=SPPp-0.0001838066680916461D0
452:       ENDIF456:       ENDIF
453: 457: 
454:       RETURN458:       RETURN
455:       END459:       END
456: C   460: C   
457: C  subroutine to expand the polynomial sum for the overlap matrix elements461: C  subroutine to expand the polynomial sum for the overlap matrix elements
458: C  this is between same element....same element/diff element will be more462: C  this is between same element....same element/diff element will be more
459: C   463: C   
460: 464: 
461:       SUBROUTINE HAMIL(K,L,SSSs,SSPs,SPPs,SPPp,natoms)465:       SUBROUTINE HAMIL(N,K,L,SSSs,SSPs,SPPs,SPPp,natoms)
462:       use distance466:       use distance
463:       IMPLICIT NONE467:       IMPLICIT NONE
464:       INTEGER  K,L,natoms468:       INTEGER  K,L,natoms
 469: 
 470:       INTEGER N
465:       DOUBLE PRECISION Q(NATOMS,NATOMS)471:       DOUBLE PRECISION Q(NATOMS,NATOMS)
466: 472: 
467:       DOUBLE PRECISION SSSs,SSPs,SPPs,SPPp,473:       DOUBLE PRECISION SSSs,SSPs,SPPs,SPPp,
468:      /     G1,G2,G3,474:      /     G1,G2,G3,
469:      7     G4,G5,G6,G7,G8,G9,G10,G11,G12,G13,G14,G15,G16,G17,G18,G19,G20,475:      7     G4,G5,G6,G7,G8,G9,G10,G11,G12,G13,G14,G15,G16,G17,G18,G19,G20,
470:      8     G21,G22,G23,G24,G25,G26,G27,G28,G29,G30,G31,G32,G33,G34,G35,G36,476:      8     G21,G22,G23,G24,G25,G26,G27,G28,G29,G30,G31,G32,G33,G34,G35,G36,
471:      9     G37,G38,G39,G40,A2,B2,G41,G42,G43,G44,G45,G46,G47,G48477:      9     G37,G38,G39,G40,A2,B2,G41,G42,G43,G44,G45,G46,G47,G48
472: 478: 
473: C    /    G13=0.1777735,G14=-0.1094317,G15=-0.0071041,479: C    /    G13=0.1777735,G14=-0.1094317,G15=-0.0071041,
474: C  Needed to adjust G14 since the function doesn't actually have a turning480: C  Needed to adjust G14 since the function doesn't actually have a turning
594: C   of the silicon potential coded in TB.Si.f. It is in tight600: C   of the silicon potential coded in TB.Si.f. It is in tight
595: C   binding parameterised form.601: C   binding parameterised form.
596: C   Off I go...602: C   Off I go...
597: C   This is derivs1.f.jloop.betterish in the resrves directory603: C   This is derivs1.f.jloop.betterish in the resrves directory
598: C   for the record604: C   for the record
599: 605: 
600:       SUBROUTINE FRAUSIDER(N,deriv1st,EIGVEC,ANGSTROM,natoms)606:       SUBROUTINE FRAUSIDER(N,deriv1st,EIGVEC,ANGSTROM,natoms)
601:       use distance607:       use distance
602:       IMPLICIT NONE 608:       IMPLICIT NONE 
603: 609: 
604:       DOUBLE PRECISION  C2, C3, C4, C5,610:       DOUBLE PRECISION EPSs,EPSp,C1, C2, C3, C4, C5,
605:      3                 C6, C7, C8, C9, C10,A1,B1,Ssssig,Sspsig,611:      3                 C6, C7, C8, C9, C10,A1,B1,Ssssig,Sspsig,
606:      4                 Sppsig,Spppi,Hsssig,Hspsig,Hppsig,Hpppi,612:      4                 Sppsig,Spppi,Hsssig,Hspsig,Hppsig,Hpppi,
607:      5                 C11,C12, HBohr2eVAng613:      5                 C11,C12, Ang2Bohr, H2eV, HBohr2eVAng
608: !     double precision EPSs,EPSp, C1, Ang2Bohr, H2eV !jk669 commented out to suppress compiler warnings  
609:  614:  
610:       PARAMETER ( A1=1.0D0,B1=5.05D0,615:       PARAMETER (EPSs=-0.3878175D0, EPSp=-0.166954D0,
611:      /     C2=-18.6227459D0,616:      /     A1=1.0D0,B1=5.05D0,
 617:      /     C1=20.9904791D0,C2=-18.6227459D0,
612:      /    C3=13.0417919D0, C4=-7.1832245D0, C5=3.0080981D0,618:      /    C3=13.0417919D0, C4=-7.1832245D0, C5=3.0080981D0,
613:      /    C6=-0.8713337D0, C7=0.1321772D0, C8=-3.6D-06,619:      /    C6=-0.8713337D0, C7=0.1321772D0, C8=-3.6D-06,
614:      /    C9=-4.5D-06, C10=1.71D-05,C11=-9.0D-06,C12=-2.17D-05,620:      /    C9=-4.5D-06, C10=1.71D-05,C11=-9.0D-06,C12=-2.17D-05,
615:      /    HBohr2eVAng=51.4220824D0)621:      /    Ang2Bohr=1.889725989D0, H2eV=27.2113961D0, HBohr2eVAng=51.4220824D0)
616: !jk669 commented out to suppress compiler warnings  
617: !     PARAMETER (EPSs=-0.3878175D0, EPSp=-0.166954D0,C1=20.9904791D0,Ang2Bohr=1.889725989D0,H2eV=27.2113961D0) 
618: 622: 
619:       INTEGER N,natoms623:       INTEGER N,natoms
620:       DOUBLE PRECISION Q(NATOMS,NATOMS),deriv1st(3*NATOMS)624:       DOUBLE PRECISION Q(NATOMS,NATOMS),deriv1st(3*NATOMS)
621: 625: 
622:       INTEGER I, J, K , AI, AJ, LEV, NUM1, NUM2, 626:       INTEGER I, J, K , AI, AJ, LEV, NUM1, NUM2, 
623:      1        I2,J2627:      1        I2,J2
624:       DOUBLE PRECISION REP1st(NATOMS,3),RR, D1, D2, D3,628:       DOUBLE PRECISION REP1st(NATOMS,3),RR, D1, D2, D3,
625:      1                 ELEC1st(NATOMS,3), E1, E2, DUMMY, E3,629:      1                 ELEC1st(NATOMS,3), E1, E2, DUMMY, E3,
626:      2                 diffSV(2,4,4), SDC1, SQC1, SQC2, SQC3,630:      2                 diffSV(2,4,4), SDC1, SQC1, SQC2, SQC3,
627:      3                 R1st(NATOMS,NATOMS),EIGVEC(4*NATOMS,4*NATOMS),631:      3                 R1st(NATOMS,NATOMS),EIGVEC(4*NATOMS,4*NATOMS),
755:               DELD12=-2*RR*D1*SDC1759:               DELD12=-2*RR*D1*SDC1
756:               DELD2=D2*D1*RR760:               DELD2=D2*D1*RR
757:               DELD22=-2*SQC2*D1*RR761:               DELD22=-2*SQC2*D1*RR
758:               DELD3=D3*D1*RR762:               DELD3=D3*D1*RR
759:               DELD32=-2*SQC3*D1*RR763:               DELD32=-2*SQC3*D1*RR
760:               DELRDX=D1764:               DELRDX=D1
761: 765: 
762:                766:                
763: C           IF (SV.EQ.1) THEN767: C           IF (SV.EQ.1) THEN
764: 768: 
765:            CALL OVERL(I,J,Ssssig, Sspsig, Sppsig, Spppi,natoms)769:            CALL OVERL(N,I,J,Ssssig, Sspsig, Sppsig, Spppi,natoms)
766: 770: 
767:            CALL DEROV(I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)771:            CALL DEROV(N,I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)
768: 772: 
769:              SVSUB=Sppsig - Spppi773:              SVSUB=Sppsig - Spppi
770:              DSVSUB=DRSpps - DRSppp774:              DSVSUB=DRSpps - DRSppp
771: 775: 
772:                   diffSV(1,1,1)=DRSss*DELRDX776:                   diffSV(1,1,1)=DRSss*DELRDX
773:                   diffSV(1,1,2)=Sspsig*DELD1 - D1*DRSsp*DELRDX777:                   diffSV(1,1,2)=Sspsig*DELD1 - D1*DRSsp*DELRDX
774:               diffSV(1,1,3)=Sspsig*DELD2 - D2*DRSsp*DELRDX778:               diffSV(1,1,3)=Sspsig*DELD2 - D2*DRSsp*DELRDX
775:                   diffSV(1,1,4)=Sspsig*DELD3 - D3*DRSsp*DELRDX779:                   diffSV(1,1,4)=Sspsig*DELD3 - D3*DRSsp*DELRDX
776: 780: 
777: 781: 
785:                   diffSV(1,3,3)= SQC2*DELRDX*DSVSUB + SVSUB*DELD22 + DRSppp*DELRDX789:                   diffSV(1,3,3)= SQC2*DELRDX*DSVSUB + SVSUB*DELD22 + DRSppp*DELRDX
786:                   diffSV(1,3,4)= D2*D3*DELRDX*DSVSUB - SVSUB*D2*DELD3  - SVSUB*D3*DELD2790:                   diffSV(1,3,4)= D2*D3*DELRDX*DSVSUB - SVSUB*D2*DELD3  - SVSUB*D3*DELD2
787: 791: 
788:                   diffSV(1,4,1)=-diffSV(1,1,4)792:                   diffSV(1,4,1)=-diffSV(1,1,4)
789:                   diffSV(1,4,2)= diffSV(1,2,4)793:                   diffSV(1,4,2)= diffSV(1,2,4)
790:                   diffSV(1,4,3)= diffSV(1,3,4)794:                   diffSV(1,4,3)= diffSV(1,3,4)
791:                   diffSV(1,4,4)= SQC3*DELRDX*DSVSUB + SVSUB*DELD32 + DRSppp*DELRDX795:                   diffSV(1,4,4)= SQC3*DELRDX*DSVSUB + SVSUB*DELD32 + DRSppp*DELRDX
792: 796: 
793: C              ELSE797: C              ELSE
794: 798: 
795:                CALL HAMIL(I,J,Hsssig, Hspsig, Hppsig, Hpppi,natoms)799:                CALL HAMIL(N,I,J,Hsssig, Hspsig, Hppsig, Hpppi,natoms)
796: 800: 
797: 801: 
798:                CALL DERHAM(I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)802:                CALL DERHAM(N,I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)
799: 803: 
800:              SVSUB=Hppsig - Hpppi804:              SVSUB=Hppsig - Hpppi
801:              DSVSUB=DRSpps - DRSppp805:              DSVSUB=DRSpps - DRSppp
802: 806: 
803: 807: 
804:               diffSV(2,1,1)=DRSss*DELRDX808:               diffSV(2,1,1)=DRSss*DELRDX
805:               diffSV(2,1,2)=Hspsig*DELD1 - D1*DRSsp*DELRDX809:               diffSV(2,1,2)=Hspsig*DELD1 - D1*DRSsp*DELRDX
806:               diffSV(2,1,3)=Hspsig*DELD2 - D2*DRSsp*DELRDX810:               diffSV(2,1,3)=Hspsig*DELD2 - D2*DRSsp*DELRDX
807:               diffSV(2,1,4)=Hspsig*DELD3 - D3*DRSsp*DELRDX811:               diffSV(2,1,4)=Hspsig*DELD3 - D3*DRSsp*DELRDX
808: 812: 
886:               DELD12=-2*RR*D1*SDC1890:               DELD12=-2*RR*D1*SDC1
887:               DELD2=D2*D1*RR891:               DELD2=D2*D1*RR
888:               DELD22=-2*SQC2*D1*RR892:               DELD22=-2*SQC2*D1*RR
889:               DELD3=D3*D1*RR893:               DELD3=D3*D1*RR
890:               DELD32=-2*SQC3*D1*RR894:               DELD32=-2*SQC3*D1*RR
891:               DELRDX=D1895:               DELRDX=D1
892: 896: 
893: C               DO SV=1,2897: C               DO SV=1,2
894: C           IF (SV.EQ.1) THEN898: C           IF (SV.EQ.1) THEN
895: 899: 
896:            CALL OVERL(I,J,Ssssig, Sspsig, Sppsig, Spppi,natoms)900:            CALL OVERL(N,I,J,Ssssig, Sspsig, Sppsig, Spppi,natoms)
897: 901: 
898:            CALL DEROV(I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)902:            CALL DEROV(N,I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)
899: 903: 
900:              SVSUB=Sppsig - Spppi904:              SVSUB=Sppsig - Spppi
901:              DSVSUB=DRSpps - DRSppp905:              DSVSUB=DRSpps - DRSppp
902: 906: 
903: 907: 
904:               diffSV(1,1,1)=DRSss*DELRDX908:               diffSV(1,1,1)=DRSss*DELRDX
905:               diffSV(1,1,3)=Sspsig*DELD1 - D1*DRSsp*DELRDX909:               diffSV(1,1,3)=Sspsig*DELD1 - D1*DRSsp*DELRDX
906:               diffSV(1,1,4)=Sspsig*DELD2 - D2*DRSsp*DELRDX910:               diffSV(1,1,4)=Sspsig*DELD2 - D2*DRSsp*DELRDX
907:               diffSV(1,1,2)=Sspsig*DELD3 - D3*DRSsp*DELRDX911:               diffSV(1,1,2)=Sspsig*DELD3 - D3*DRSsp*DELRDX
908: 912: 
916:               diffSV(1,4,4)= SQC2*DELRDX*DSVSUB + SVSUB*DELD22 + DRSppp*DELRDX920:               diffSV(1,4,4)= SQC2*DELRDX*DSVSUB + SVSUB*DELD22 + DRSppp*DELRDX
917:               diffSV(1,3,4)= D2*D1*DELRDX*DSVSUB - SVSUB*D2*DELD1 - SVSUB*D1*DELD2921:               diffSV(1,3,4)= D2*D1*DELRDX*DSVSUB - SVSUB*D2*DELD1 - SVSUB*D1*DELD2
918: 922: 
919:               diffSV(1,4,1)=-diffSV(1,1,4)923:               diffSV(1,4,1)=-diffSV(1,1,4)
920:               diffSV(1,4,2)= diffSV(1,2,4)924:               diffSV(1,4,2)= diffSV(1,2,4)
921:               diffSV(1,4,3)= diffSV(1,3,4)925:               diffSV(1,4,3)= diffSV(1,3,4)
922:               diffSV(1,2,2)= SQC3*DELRDX*DSVSUB + SVSUB*DELD32 + DRSppp*DELRDX926:               diffSV(1,2,2)= SQC3*DELRDX*DSVSUB + SVSUB*DELD32 + DRSppp*DELRDX
923: 927: 
924: C              ELSE928: C              ELSE
925: 929: 
926:                CALL HAMIL(I,J,Hsssig, Hspsig, Hppsig, Hpppi,natoms)930:                CALL HAMIL(N,I,J,Hsssig, Hspsig, Hppsig, Hpppi,natoms)
927: 931: 
928:                CALL DERHAM(I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)932:                CALL DERHAM(N,I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)
929: 933: 
930: 934: 
931:              SVSUB=Hppsig - Hpppi935:              SVSUB=Hppsig - Hpppi
932:              DSVSUB=DRSpps - DRSppp936:              DSVSUB=DRSpps - DRSppp
933: 937: 
934: 938: 
935:               diffSV(2,1,1)=DRSss*DELRDX939:               diffSV(2,1,1)=DRSss*DELRDX
936:               diffSV(2,1,3)=Hspsig*DELD1 - D1*DRSsp*DELRDX940:               diffSV(2,1,3)=Hspsig*DELD1 - D1*DRSsp*DELRDX
937:               diffSV(2,1,4)=Hspsig*DELD2 - D2*DRSsp*DELRDX941:               diffSV(2,1,4)=Hspsig*DELD2 - D2*DRSsp*DELRDX
938:               diffSV(2,1,2)=Hspsig*DELD3 - D3*DRSsp*DELRDX942:               diffSV(2,1,2)=Hspsig*DELD3 - D3*DRSsp*DELRDX
1007: 1011: 
1008: C               DO SV=1,21012: C               DO SV=1,2
1009:               DELD1=RR*SDC11013:               DELD1=RR*SDC1
1010:               DELD12=-2*RR*D1*SDC11014:               DELD12=-2*RR*D1*SDC1
1011:               DELD2=D2*D1*RR1015:               DELD2=D2*D1*RR
1012:               DELD22=-2*SQC2*D1*RR1016:               DELD22=-2*SQC2*D1*RR
1013:               DELD3=D3*D1*RR1017:               DELD3=D3*D1*RR
1014:               DELD32=-2*SQC3*D1*RR1018:               DELD32=-2*SQC3*D1*RR
1015:               DELRDX=D11019:               DELRDX=D1
1016: 1020: 
1017:            CALL OVERL(I,J,Ssssig, Sspsig, Sppsig, Spppi,natoms)1021:            CALL OVERL(N,I,J,Ssssig, Sspsig, Sppsig, Spppi,natoms)
1018: 1022: 
1019: 1023: 
1020: C              IF (SV.EQ.1) THEN1024: C              IF (SV.EQ.1) THEN
1021: 1025: 
1022:                CALL DEROV(I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)1026:                CALL DEROV(N,I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)
1023: 1027: 
1024:              SVSUB=Sppsig - Spppi1028:              SVSUB=Sppsig - Spppi
1025:              DSVSUB=DRSpps - DRSppp1029:              DSVSUB=DRSpps - DRSppp
1026: 1030: 
1027: 1031: 
1028:               diffSV(1,1,1)=DRSss*DELRDX1032:               diffSV(1,1,1)=DRSss*DELRDX
1029:               diffSV(1,1,4)=Sspsig*DELD1 - D1*DRSsp*DELRDX1033:               diffSV(1,1,4)=Sspsig*DELD1 - D1*DRSsp*DELRDX
1030:               diffSV(1,1,2)=Sspsig*DELD2 - D2*DRSsp*DELRDX1034:               diffSV(1,1,2)=Sspsig*DELD2 - D2*DRSsp*DELRDX
1031:               diffSV(1,1,3)=Sspsig*DELD3 - D3*DRSsp*DELRDX1035:               diffSV(1,1,3)=Sspsig*DELD3 - D3*DRSsp*DELRDX
1032: 1036: 
1040:               diffSV(1,2,2)= SQC2*DELRDX*DSVSUB + SVSUB*DELD22 + DRSppp*DELRDX1044:               diffSV(1,2,2)= SQC2*DELRDX*DSVSUB + SVSUB*DELD22 + DRSppp*DELRDX
1041:               diffSV(1,3,4)= D1*D3*DELRDX*DSVSUB - SVSUB*D1*DELD3 - SVSUB*D3*DELD11045:               diffSV(1,3,4)= D1*D3*DELRDX*DSVSUB - SVSUB*D1*DELD3 - SVSUB*D3*DELD1
1042: 1046: 
1043:               diffSV(1,4,1)=-diffSV(1,1,4)1047:               diffSV(1,4,1)=-diffSV(1,1,4)
1044:               diffSV(1,4,2)= diffSV(1,2,4)1048:               diffSV(1,4,2)= diffSV(1,2,4)
1045:               diffSV(1,4,3)= diffSV(1,3,4)1049:               diffSV(1,4,3)= diffSV(1,3,4)
1046:               diffSV(1,3,3)= SQC3*DELRDX*DSVSUB + SVSUB*DELD32 + DRSppp*DELRDX1050:               diffSV(1,3,3)= SQC3*DELRDX*DSVSUB + SVSUB*DELD32 + DRSppp*DELRDX
1047: 1051: 
1048: C              ELSE1052: C              ELSE
1049: 1053: 
1050:                CALL HAMIL(I,J,Hsssig, Hspsig, Hppsig, Hpppi,natoms)1054:                CALL HAMIL(N,I,J,Hsssig, Hspsig, Hppsig, Hpppi,natoms)
1051: 1055: 
1052: 1056: 
1053:                CALL DERHAM(I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)1057:                CALL DERHAM(N,I,J,DRSss,DRSsp,DRSpps,DRSppp,natoms)
1054: 1058: 
1055:              SVSUB=Hppsig - Hpppi1059:              SVSUB=Hppsig - Hpppi
1056:              DSVSUB=DRSpps - DRSppp1060:              DSVSUB=DRSpps - DRSppp
1057: 1061: 
1058: 1062: 
1059:               diffSV(2,1,1)=DRSss*DELRDX1063:               diffSV(2,1,1)=DRSss*DELRDX
1060:               diffSV(2,1,4)=Hspsig*DELD1 - D1*DRSsp*DELRDX1064:               diffSV(2,1,4)=Hspsig*DELD1 - D1*DRSsp*DELRDX
1061:               diffSV(2,1,2)=Hspsig*DELD2 - D2*DRSsp*DELRDX1065:               diffSV(2,1,2)=Hspsig*DELD2 - D2*DRSsp*DELRDX
1062:               diffSV(2,1,3)=Hspsig*DELD3 - D3*DRSsp*DELRDX1066:               diffSV(2,1,3)=Hspsig*DELD3 - D3*DRSsp*DELRDX
1063: 1067: 
1124:             END IF1128:             END IF
1125:          END DO1129:          END DO
1126:       END DO1130:       END DO
1127:        1131:        
1128:       END1132:       END
1129: C   1133: C   
1130: C  subroutine to expand the polynomial sum for the overlap matrix elements1134: C  subroutine to expand the polynomial sum for the overlap matrix elements
1131: C  this is between same element....same element/diff element will be more1135: C  this is between same element....same element/diff element will be more
1132: C   1136: C   
1133: 1137: 
1134:       SUBROUTINE DEROV(K,L,SSSs,SSPs,SPPs,SPPp,natoms)1138:       SUBROUTINE DEROV(N,K,L,SSSs,SSPs,SPPs,SPPp,natoms)
1135:       use distance1139:       use distance
1136:       IMPLICIT NONE1140:       IMPLICIT NONE
1137:       INTEGER  K,L,natoms1141:       INTEGER  K,L,natoms
1138: 1142: 
 1143:       INTEGER N
1139:       DOUBLE PRECISION Q(NATOMS,NATOMS)1144:       DOUBLE PRECISION Q(NATOMS,NATOMS)
1140: 1145: 
1141:       DOUBLE PRECISION SSSs,SSPs,SPPs,SPPp,DQDR,1146:       DOUBLE PRECISION SSSs,SSPs,SPPs,SPPp,DQDR,
1142:      /     D2,D3,1147:      /     D1,D2,D3,
1143:      7     D4,D5,D6,D7,D8,D9,D10,D11,D12,D14,D15,D16,D17,D18,D19,D20,1148:      7     D4,D5,D6,D7,D8,D9,D10,D11,D12,D13,D14,D15,D16,D17,D18,D19,D20,
1144:      8     D21,D22,D23,D24,D26,D27,D28,D29,D30,D31,D32,D33,D34,D35,D36,1149:      8     D21,D22,D23,D24,D25,D26,D27,D28,D29,D30,D31,D32,D33,D34,D35,D36,
1145:      9     D38,D39,D40,A3,B3,D41,D42,D43,D44,D45,D46,D47,D481150:      9     D37,D38,D39,D40,A3,B3,D41,D42,D43,D44,D45,D46,D47,D48
1146: !jk669 commented out to suppress compiler warnings  
1147: !     double precision D1,D13,D25,D37 
1148: 1151: 
1149:       PARAMETER (  D2=-0.3092186, D3=0.1395490,1152:       PARAMETER ( D1=0.3942975, D2=-0.3092186, D3=0.1395490,
1150:      /     D4=-0.0176746, D5=-0.0169834,1153:      /     D4=-0.0176746, D5=-0.0169834,
1151:      /    D6=8.3055D-03,D7=1.4080D-03,D8=-2.9477D-03,D9=1.3781D-03,1154:      /    D6=8.3055D-03,D7=1.4080D-03,D8=-2.9477D-03,D9=1.3781D-03,
1152:      /    D10=-2.380D-04, D11=-7.16D-05,D12=5.26D-05,1155:      /    D10=-2.380D-04, D11=-7.16D-05,D12=5.26D-05,
1153:      /    D14=0.2467967,D15=-0.0456893,1156:      /    D13=-0.3568323,D14=0.2467967,D15=-0.0456893,
1154:      /    D16=-0.0605347,D17=0.0497093,D18=-0.0102684,1157:      /    D16=-0.0605347,D17=0.0497093,D18=-0.0102684,
1155:      /    D19=-6.4619D-03,D20=5.4908D-03,D21=-1.6044D-03,1158:      /    D19=-6.4619D-03,D20=5.4908D-03,D21=-1.6044D-03,
1156:      /    D22=-1.030D-04,D23=2.934D-04,D24=-1.581D-04,1159:      /    D22=-1.030D-04,D23=2.934D-04,D24=-1.581D-04,
1157:      /    D26=0.0192343,D27=0.1646371,1160:      /    D25=-0.1400088,D26=0.0192343,D27=0.1646371,
1158:      /    D28=-0.181142,D29=0.0754221,D30=3.0624D-03,1161:      /    D28=-0.181142,D29=0.0754221,D30=3.0624D-03,
1159:      /    D31=-0.0183958,D32=8.7078D-03,D33=-1.1229D-03,1162:      /    D31=-0.0183958,D32=8.7078D-03,D33=-1.1229D-03,
1160:      /    D34=-8.468D-04,D35=5.924D-04,D36=-1.579D-04,1163:      /    D34=-8.468D-04,D35=5.924D-04,D36=-1.579D-04,
1161:      /    D38=-0.3063175,D39=0.1654376,1164:      /    D37=0.3722275,D38=-0.3063175,D39=0.1654376,
1162:      /    D40=-0.0484825,D41=-2.4093D-03,D42=9.0576D-03,1165:      /    D40=-0.0484825,D41=-2.4093D-03,D42=9.0576D-03,
1163:      /    D43=-3.7347D-03,D44=3.162D-04,D45=3.926D-04,1166:      /    D43=-3.7347D-03,D44=3.162D-04,D45=3.926D-04,
1164:      /    D46=-2.436D-04,D47=7.48D-05,D48=1.01D-05)1167:      /    D46=-2.436D-04,D47=7.48D-05,D48=1.01D-05)
1165: !jk669 commented out to suppress compiler warnings 1168: 
1166: !     PARAMETER( D1=0.3942975,D13=-0.3568323, D25=-0.1400088,D37=0.3722275 
1167:        A3=1.5D01169:        A3=1.5D0
1168:        B3=9.5D01170:        B3=9.5D0
1169: 1171: 
1170:        Q(K,L)=(R(K,L)-((B3+A3)/2.0D0))/((B3-A3)/2.0D0)1172:        Q(K,L)=(R(K,L)-((B3+A3)/2.0D0))/((B3-A3)/2.0D0)
1171: 1173: 
1172: C         PRINT*,'r IN DEROV is',R(K,L)1174: C         PRINT*,'r IN DEROV is',R(K,L)
1173: 1175: 
1174:       DQDR=1.0D0 /((B3-A3)/2.0D0)1176:       DQDR=1.0D0 /((B3-A3)/2.0D0)
1175: 1177: 
1176: C  Ssssig1178: C  Ssssig
1240:       IF (R(K,L).GT.9.358643583694771) SPPp=0.0D01242:       IF (R(K,L).GT.9.358643583694771) SPPp=0.0D0
1241: 1243: 
1242:       RETURN1244:       RETURN
1243:       END1245:       END
1244: C   1246: C   
1245: C  subroutine to expand the polynomial sum for the overlap matrix elements1247: C  subroutine to expand the polynomial sum for the overlap matrix elements
1246: C  this is between same element....same element/diff element will be more1248: C  this is between same element....same element/diff element will be more
1247: C   1249: C   
1248: 1250: 
1249: 1251: 
1250:       SUBROUTINE DERHAM(K,L,SSSs,SSPs,SPPs,SPPp,natoms)1252:       SUBROUTINE DERHAM(N,K,L,SSSs,SSPs,SPPs,SPPp,natoms)
1251:       use distance1253:       use distance
1252:       IMPLICIT NONE1254:       IMPLICIT NONE
1253:       INTEGER  K,L,natoms1255:       INTEGER  K,L,natoms
 1256: 
 1257:       INTEGER N
1254:       DOUBLE PRECISION Q(NATOMS,NATOMS)1258:       DOUBLE PRECISION Q(NATOMS,NATOMS)
1255: 1259: 
1256:       DOUBLE PRECISION SSSs,SSPs,SPPs,SPPp,DQDR,1260:       DOUBLE PRECISION SSSs,SSPs,SPPs,SPPp,DQDR,
1257:      /     G2,G3,1261:      /     G1,G2,G3,
1258:      7     G4,G5,G6,G7,G8,G9,G10,G11,G12,G14,G15,G16,G17,G18,G19,G20,1262:      7     G4,G5,G6,G7,G8,G9,G10,G11,G12,G13,G14,G15,G16,G17,G18,G19,G20,
1259:      8     G21,G22,G23,G24,G26,G27,G28,G29,G30,G31,G32,G33,G34,G35,G36,1263:      8     G21,G22,G23,G24,G25,G26,G27,G28,G29,G30,G31,G32,G33,G34,G35,G36,
1260:      9     G38,G39,G40,A2,B2,G41,G42,G43,G44,G45,G46,G47,G481264:      9     G37,G38,G39,G40,A2,B2,G41,G42,G43,G44,G45,G46,G47,G48
1261:  
1262: !jk669 commented out to suppress compiler warnings  
1263: !     double precision G1,G13,G25,G37 
1264: 1265: 
1265: C1266: C
1266: C N.B. G14 and G26 have been altered to give functions with turning points1267: C N.B. G14 and G26 have been altered to give functions with turning points
1267: C near the cutoff.1268: C near the cutoff.
1268: C1269: C
1269:        PARAMETER (G2=0.1958030,G3=-0.0716540,1270:        PARAMETER (G1=-0.2601372,G2=0.1958030,G3=-0.0716540,
1270:      /    G4=-0.0084811,G5=0.0229926,G6=-9.8866D-03,1271:      /    G4=-0.0084811,G5=0.0229926,G6=-9.8866D-03,
1271:      /    G7=-8.281D-04,G8=3.5950D-03,G9=-2.6770D-03,1272:      /    G7=-8.281D-04,G8=3.5950D-03,G9=-2.6770D-03,
1272:      /    G10=1.3587D-03,G11=-5.617D-04,G12=2.165D-04,1273:      /    G10=1.3587D-03,G11=-5.617D-04,G12=2.165D-04,
1273:      /    G14=-0.1082D0 ,G15=-0.0071041,1274:      /    G13=0.1777735,G14=-0.1082D0 ,G15=-0.0071041,
1274:      /    G16=0.0557698,G17=-0.0376445,G18=0.0088910,1275:      /    G16=0.0557698,G17=-0.0376445,G18=0.0088910,
1275:      /    G19=0.0041357,G20=-0.0052914,G21=0.0031425,1276:      /    G19=0.0041357,G20=-0.0052914,G21=0.0031425,
1276:      /    G22=-0.0014231,G23=5.843D-04,G24=-2.103D-04,1277:      /    G22=-0.0014231,G23=5.843D-04,G24=-2.103D-04,
1277:      /    G26=0.0145D0,G27=-0.0894841,1278:      /    G25=0.0510829,G26=0.0145D0,G27=-0.0894841,
1278:      /    G28=0.0856069,G29=-0.0355870,G30=1.3150D-03,1279:      /    G28=0.0856069,G29=-0.0355870,G30=1.3150D-03,
1279:      /    G31=7.8269D-03,G32=-6.1665D-03,G33=3.2455D-03,1280:      /    G31=7.8269D-03,G32=-6.1665D-03,G33=3.2455D-03,
1280:      /    G34=-1.4904D-03,G35=6.809D-04,G36=-2.655D-04,1281:      /    G34=-1.4904D-03,G35=6.809D-04,G36=-2.655D-04,
1281:      /    G38=0.1403235,G39=-0.0716452,1282:      /    G37=-0.1737379,G38=0.1403235,G39=-0.0716452,
1282:      /    G40=0.0185100,G41=0.0027857, G42=-5.0867D-03,1283:      /    G40=0.0185100,G41=0.0027857, G42=-5.0867D-03,
1283:      /    G43=2.5525D-03, G44=-6.749D-04, G45=-2.12D-05,1284:      /    G43=2.5525D-03, G44=-6.749D-04, G45=-2.12D-05,
1284:      /    G46=1.537D-04, G47=-1.269D-04, G48=7.84D-05 )1285:      /    G46=1.537D-04, G47=-1.269D-04, G48=7.84D-05 )
1285: !jk669 commented out to suppress compiler warnings 1286: 
1286: !      PARAMETER( G1=-0.2601372, G13=0.1777735, G25=0.0510829, G37=-0.1737379) 
1287:        A2=1.5D01287:        A2=1.5D0
1288:        B2=9.5D01288:        B2=9.5D0
1289: 1289: 
1290:        Q(K,L)=(R(K,L)-((B2+A2)/2.0D0))/((B2-A2)/2.0D0)1290:        Q(K,L)=(R(K,L)-((B2+A2)/2.0D0))/((B2-A2)/2.0D0)
1291: 1291: 
1292:       DQDR=1.0D0/((B2-A2)/2.0D0)1292:       DQDR=1.0D0/((B2-A2)/2.0D0)
1293: 1293: 
1294: C  Ssssig1294: C  Ssssig
1295: 1295: 
1296:        SSSs=G2*DQDR + G3*4.0D0*Q(K,L)*DQDR1296:        SSSs=G2*DQDR + G3*4.0D0*Q(K,L)*DQDR


r32057/sqnm.f90 2017-03-09 12:30:11.957064055 +0000 r32056/sqnm.f90 2017-03-09 12:30:12.569071135 +0000
176:     if(debug_run .and. SQNM_DEBUGLEVEL>=0) write(*, '(a,i5,a)') 'STARTING RUN :', runs, '.'176:     if(debug_run .and. SQNM_DEBUGLEVEL>=0) write(*, '(a,i5,a)') 'STARTING RUN :', runs, '.'
177: 177: 
178:     !initialize variables.178:     !initialize variables.
179:     converget=.false.179:     converget=.false.
180:     iter=1180:     iter=1
181:     nhist=0181:     nhist=0
182:     ethresh=MAXERISE !from COMMONS182:     ethresh=MAXERISE !from COMMONS
183:     lwork=4*numcoords+64 !size of work vector for LAPACK function dsyev183:     lwork=4*numcoords+64 !size of work vector for LAPACK function dsyev
184:     totalfunceval=0184:     totalfunceval=0
185:     call potential(xcoords,grad,energy,numcoords,.FALSE.)185:     call potential(xcoords,grad,energy,numcoords,.FALSE.)
186:     if(energy==1.0d6) return 
187:     allocate(work(lwork))186:     allocate(work(lwork))
188:     steepstepsize=min(initsteepstepsize,1.0d0/maxval(abs(grad)))187:     steepstepsize=min(initsteepstepsize,1.0d0/maxval(abs(grad)))
189:     totalfunceval=totalfunceval+1 !update number of energy function calls188:     totalfunceval=totalfunceval+1 !update number of energy function calls
190:     if (debug_run .and. SQNM_DEBUGLEVEL>=0) then 189:     if (debug_run .and. SQNM_DEBUGLEVEL>=0) then 
191:         write(*, '(A)') 'xcoords and grad before steepest descent steps'190:         write(*, '(A)') 'xcoords and grad before steepest descent steps'
192:         do i=1,min(writemax,numcoords)191:         do i=1,min(writemax,numcoords)
193:             write(*, '(2(f20.15))') xcoords(i), grad(i)192:             write(*, '(2(f20.15))') xcoords(i), grad(i)
194:         end do 193:         end do 
195:     end if194:     end if
196:     !In GMIN, atoms are moved randomly, and initial gradients may be very large. Do steepest descent steps to reduce energy.195:     !In GMIN, atoms are moved randomly, and initial gradients may be very large. Do steepest descent steps to reduce energy.


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hdiff - version: 2.1.0