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48 lines
817 B
Fortran
48 lines
817 B
Fortran
program jastrow
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implicit none
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print *, 'Nabla J1'
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integer::k
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double precision :: j1, j2, j0, deriv, dt, lapl
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dt = 1.d-4
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BEGIN_TEMPLATE
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lapl = 0.d0
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j0 = $X $Y
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do k=1,3
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elec_coord(1,k) -= dt
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TOUCH elec_coord
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j1 = $X $Y
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elec_coord(1,k) += 2.d0*dt
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TOUCH elec_coord
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j2 = $X $Y
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deriv = (j2 - j1)/(2.d0*dt)
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lapl += (j2 - 2.d0*j0 + j1)/(dt*dt)
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print *, 'deriv $X '
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print *, deriv
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print *, $X_deriv_e(k,$Z)
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print *, ''
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elec_coord(1,k) -= dt
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TOUCH elec_coord
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enddo
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print *, 'lapl $X '
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print *, lapl
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print *, $X_deriv_e(4 ,$Z)
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print *, ''
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SUBST [X,Y,Z]
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factor_een ; ; 1 ;;
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END_TEMPLATE
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!rescale_een_e ; (1,3,1) ; 1,3,1 ;;
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!rescale_een_n ; (1,1,2) ; 1,1,2 ;;
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!rescale_een_e ; (1,2,2) ; 1,2,2 ;;
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!elnuc_dist ; (1,1); 1,1 ;;
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!elec_dist ; (1,2); 1,2 ;;
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end program
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