root / src / egrad_test.f90 @ 2
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SUBROUTINE egrad_test(nat,e,geom,grad) |
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! This program reads cartesian coordinates from the file Ext.in |
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! and print the energy (in au) and gradient (in au/Ang) in the file Ext.out |
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! format D25.15 |
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|
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IMPLICIT NONE |
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integer, parameter :: KINT = kind(1) |
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integer, parameter :: KREAL = kind(1.0d0) |
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|
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INTEGER(KINT), INTENT(IN) :: Nat |
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REAL(KREAL), INTENT(OUT) :: E,grad(Nat*3) |
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REAL(KREAL), INTENT(IN) :: Geom(Nat,3) |
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|
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! Bohr --> Angstr |
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real(KREAL), parameter :: BOHR = 0.52917726D+00 |
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! |
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! Parameters to define the surface |
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INTEGER(KINT), DIMENSION(6), PARAMETER :: IECOEF = (/-1,9,-45,45,-9,1/) |
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INTEGER(KINT), DIMENSION(6), PARAMETER :: ISCOEF = (/-3,-2,-1,1,2,3/) |
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REAL(KREAL), PARAMETER :: hh=0.001d0 |
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|
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! Variables |
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INTEGER(KINT) :: i,j,iat,jat |
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REAL(KREAL), ALLOCATABLE :: Xyztmp(:,:),GradTmp(:,:) |
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REAL(KREAL) :: xp,yp |
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CHARACTER(132) :: Line |
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LOGICAL :: Debug |
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real(KREAL), parameter :: zero = 0.0_KREAL, one = 1.0_KREAL |
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REAL(KREAL), external :: Exyz |
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INTERFACE |
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function valid(string) result (isValid) |
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CHARACTER(*), intent(in) :: string |
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logical :: isValid |
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END function VALID |
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|
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END INTERFACE |
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|
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debug=valid('egrad_test')
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if (debug) WRITE(*,*) '================ Entering Egrad_test ===================' |
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if (debug) THEN |
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WRITE(*,*) "Cartesian Geometry" |
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DO I=1,Nat |
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WRITE(*,'(1X,I5,3(1X,F12.6))') I,Geom(i,1:3) |
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END DO |
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END IF |
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|
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ALLOCATE(XyZTmp(Nat,3),GradTmp(Nat,3)) |
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|
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e=Exyz(nat,Geom) |
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|
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! We now calculate the gradients using numerical derivatives |
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Grad=0.d0 |
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GradTmp=0.d0 |
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do iat=1,3 |
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do jat=1,nat |
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xyztmp=geom |
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do i=1,6 |
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xyztmp(jat,iat)=geom(jat,iat)+ISCoef(i)*hh |
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gradTmp(jat,iat)=gradTmp(jat,iat)+IECoef(i)*Exyz(nat,xyztmp) |
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end do |
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end do |
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end do |
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gradTmp=gradTmp/(60.*hh) |
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do iat=1,nat |
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grad(3*iat-2:3*iat)=gradTmp(iat,1:3) |
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end do |
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|
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if (debug) THEN |
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WRITE(*,*) "Cartesian gradient GradTmp" |
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DO I=1,Nat |
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WRITE(*,'(1X,I5,3(1X,F12.6))') I,Gradtmp(i,1:3) |
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END DO |
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WRITE(*,*) "Cartesian gradient Grad" |
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WRITE(*,'(50(1X,F12.6))') Grad |
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|
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END IF |
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|
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deallocate(xyztmp,gradTmp) |
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if (debug) WRITE(*,*) '================ Exiting Egrad_test ===================' |
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! ====================================================================== |
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end |
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function Exyz(natoms,Xyz) |
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|
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use Path_module, only : order |
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IMPLICIT NONE |
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integer, parameter :: KINT = kind(1) |
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integer, parameter :: KREAL = kind(1.0d0) |
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INTEGER(KINT) ,INTENT(IN) :: natoms |
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REAL(KREAL) ,INTENT(IN) :: Xyz(natoms,3) |
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REAL(KREAL) :: Exyz |
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|
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INTEGER(KINT) :: i |
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REAL(KREAL) :: dCH,dNH,dCN |
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|
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real(KREAL) :: autoA,autoeV |
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parameter (autoA=0.52917715d0) |
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parameter (autoeV=27.21183d0) |
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real(KREAL) :: Q(3) |
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real(KREAL) :: TT,gR,pR |
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real(KREAL) :: mB,mC,mH |
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real(KREAL) :: T,RN,RC,r1,r2,r3 |
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|
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real(KREAL) :: Z1,Z12,V1 |
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real(KREAL) :: Z2,Z22,V2 |
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real(KREAL) :: Z3,Z32,V3 |
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|
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real(KREAL) :: S1,S2,S3,S12,S22,S32,POLY |
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real(KREAL) :: E1,E2,E3,HY1,HY2,HY3,SWITCH,V123 |
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|
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LOGICAL :: Debug |
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LOGICAL, SAVE :: First=.TRUE. |
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INTERFACE |
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function valid(string) result (isValid) |
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CHARACTER(*), intent(in) :: string |
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logical :: isValid |
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END function VALID |
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END INTERFACE |
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debug=valid('exyz')
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dCN=0. |
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dCH=0. |
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dNH=0. |
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do i=1,3 |
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dCN=dCN+(xyz(Order(3),i)-xyz(order(2),i))**2 |
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dCH=dCH+(xyz(order(1),i)-xyz(order(2),i))**2 |
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dNH=dNH+(xyz(order(1),i)-xyz(order(3),i))**2 |
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end do |
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R1=sqrt(dCH) |
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R2=sqrt(dCN) |
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R3=sqrt(dNH) |
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|
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IF (debug.AND.First) THEN |
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WRITE(*,*) "Exyz in Test, dCH,dCN,dNH:",R1,R2,R3 |
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END IF |
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|
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! R1=R1*autoA |
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! R2=R2*autoA |
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! R3=R3*autoA |
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!.....CH |
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Z1=R1-1.0823 |
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Z12=Z1*Z1 |
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V1=-2.8521*(1.0+5.5297*Z1+8.7166*Z12+5.3082*Z1*Z12)*dexp(-5.5297*Z1) |
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!.....CN |
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Z2=R2-1.1718 |
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Z22=Z2*Z2 |
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V2=-7.9282*(1.0+5.2448*Z2+7.3416*Z22+4.9785*Z2*Z22)*dexp(-5.2448*Z2) |
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!.....NH |
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Z3=R3-1.0370 |
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Z32=Z3*Z3 |
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V3=-3.9938*(1.0+3.0704*Z3)*dexp(-3.0704*Z3) |
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|
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! write(6,*) v1,v2,v3 |
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|
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!.....THREE BODY TERMS |
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Z1=R1-1.9607 |
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Z2=R2-2.2794 |
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Z3=R3-1.8687 |
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S1=0.4436*Z1+0.6091*Z2+0.6575*Z3 |
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S2=-.8941*Z1+0.2498*Z2+0.3718*Z3 |
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S3=0.0622*Z1-0.7527*Z2+0.6554*Z3 |
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|
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S12=S1*S1 |
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S22=S2*S2 |
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S32=S3*S3 |
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POLY=-3.0578*(1.0+1.9076*S1-0.5008*S2-0.0149*S3+0.6695*S12 & |
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-1.3535*S22-1.0501*S32+0.2698*S1*S2-1.1120*S1*S3 & |
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+1.9310*S2*S3-0.0877*S1*S12+0.0044*S2*S22+0.0700 & |
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*S3*S32+0.0898*S12*S2-1.0186*S1*S22-0.0911*S12 & |
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*S3+0.0017*S1*S32+0.4567*S22*S3-0.8840*S2*S32 & |
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+0.3333*S1*S2*S3-0.0367*S12*S12+0.4821*S22*S22 & |
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+0.2564*S32*S32-0.0017*S12*S1*S2-0.2278*S12*S22 & |
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-0.1287*S1*S2*S22+0.1759*S1*S12*S3-0.0399*S12*S32 & |
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-0.1447*S1*S3*S32-0.3147*S2*S22*S3+0.1233*S22*S32 & |
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+0.3161*S2*S3*S32+0.0919*S12*S2*S3-0.0954*S1*S22*S3 & |
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+0.1778*S1*S2*S32-0.1892*S22*S22*S2) |
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|
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E1=dexp(3.9742*Z1/2.) |
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E2=dexp(4.3688*Z2/2.) |
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E3=dexp(1.5176*Z3/2.) |
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HY1=(E1-1.0/E1)/(E1+1.0/E1) |
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HY2=(E2-1.0/E2)/(E2+1.0/E2) |
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HY3=(E3-1.0/E3)/(E3+1.0/E3) |
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SWITCH=(1.0-HY1)*(1.0-HY2)*(1.0-HY3) |
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V123=SWITCH*POLY |
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! write(6,*) v123,V1+V2+V3+V123 |
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Exyz=(V1+V2+V3+V123)/autoeV |
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First=.FALSE. |
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return |
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end function Exyz |
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function Exyz2(natoms,Xyz) |
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IMPLICIT NONE |
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integer, parameter :: KINT = kind(1) |
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integer, parameter :: KREAL = kind(1.0d0) |
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INTEGER(KINT) ,INTENT(IN) :: natoms |
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REAL(KREAL) ,INTENT(IN) :: Xyz(natoms,3) |
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REAL(KREAL) :: Exyz |
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INTEGER(KINT) :: i,j,iat,jat |
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REAL(KREAL) :: Exyz2 |
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real(KREAL) :: autoA,autoeV |
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parameter (autoA=0.52917715d0) |
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parameter (autoeV=27.21183d0) |
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real(KREAL) :: Q(3) |
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real(KREAL) :: TT,gR,pR |
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real(KREAL) :: mB,mC,mH |
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real(KREAL) :: T,RN,RC,r1,r2,r3 |
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|
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real(KREAL) :: Z1,Z12,V1 |
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real(KREAL) :: Z2,Z22,V2 |
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real(KREAL) :: Z3,Z32,V3 |
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|
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real(KREAL) :: S1,S2,S3,S12,S22,S32,POLY |
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real(KREAL) :: E1,E2,E3,HY1,HY2,HY3,SWITCH,V123 |
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|
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Exyz=0. |
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do jat=1,natoms |
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do iat=1,3 |
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Exyz=Exyz+(3*iat-3+jat)*xyz(jat,iat)**2 |
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end do |
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end do |
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Exyz2=Exyz |
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|
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return |
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end function Exyz2 |