mirror of https://github.com/TREX-CoE/irpjast.git
53 lines
967 B
Fortran
53 lines
967 B
Fortran
program jastrow
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implicit none
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print *, 'Derivatives test'
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integer :: k
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double precision :: j1, j2, j0, deriv, dt, lapl
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dt = 1.0d-4
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BEGIN_TEMPLATE
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lapl = 0.0d0
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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) += 2.0d0*dt
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TOUCH elec_coord
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j2 = $X $Y
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deriv = (j2 - j1) / (2.0d0 * dt)
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lapl += (j2 - 2.0d0*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_ee ; ; 1;;
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END_TEMPLATE
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!factor_een ; ; 1;;
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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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!factor_en ; ; 1;;
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!rescale_en ; (1, 2) ; 1, 2 ;;
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!factor_ee ; ; 1;;
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!rescale_ee ; (1, 2) ; 1, 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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