Révision 8 src/egrad_LEPS.f90
egrad_LEPS.f90 (revision 8)  

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REAL(KREAL), INTENT(OUT) :: E,grad(Nat*3) 
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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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! Variables 
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INTEGER(KINT) :: i,j,iat,jat


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INTEGER(KINT) :: i,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 :: ELEPS_xyz 
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...  ...  
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function ELEPS_xyz(natoms,Xyz) 
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use Path_module, only : order 
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use Io_module, only : au2ev 

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IMPLICIT NONE 
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integer, parameter :: KINT = kind(1) 
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REAL(KREAL) :: Qbc,QAc,Qab,Jab,Jbc,Jac 
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Real(KREAL), Parameter :: autoA=0.52917715d0,autoeV=27.21183d0 

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rAB=0. 
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rAC=0. 
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rBC=0. 
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! V(x,y) = Qab(x)+Qbc(y)+Qac(rac)sqrt(Jab(x)**2+Jbc(y)**2+Jac(x)**2Jab(x)*Jbc(y)Jbc(y)*Jac(rac)Jab(x)*Jac(rac)) 
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ELEPS_xyz=(Qab+Qbc+Qacsqrt(Jab**2+Jbc**2+Jac**2Jab*JbcJbc*JacJab*Jac))/autoeV


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ELEPS_xyz=(Qab+Qbc+Qacsqrt(Jab**2+Jbc**2+Jac**2Jab*JbcJbc*JacJab*Jac))/au2eV


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return 
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end function ELEPS_xyz 
Formats disponibles : Unified diff