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Jee derivatives fully functional
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7
Makefile
7
Makefile
@ -1,11 +1,8 @@
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IRPF90 = irpf90 #-a -d
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FC = gfortran -g
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FC = gfortran
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FCFLAGS= -O2 -ffree-line-length-none -I .
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FC = ifort -C -traceback -g
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#FCFLAGS= -O2 -ffree-line-length-none -I .
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#NINJA = ninja
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NINJA = ninja
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AR = ar
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ARCHIVE= ar crs
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RANLIB = ranlib
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SRC=
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@ -1,45 +1,45 @@
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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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print *, 'Nabla Jeen'
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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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dt = 1.0d-5
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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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lapl = 0.0d0
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j0 = $X $Y
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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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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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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.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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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_een ; ; 1 ;;
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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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!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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@ -28,9 +28,7 @@ BEGIN_PROVIDER [ double precision, factor_een ]
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rial = rescale_een_n(i, a, l)
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riam = rescale_een_n(i, a, m)
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rijk = rescale_een_e(i, j, k)
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factor_een = factor_een + &
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! rijk * (rial + rjal) * riam * rjam_cn
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rijk * rjam_cn
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factor_een = factor_een + rijk * (rial + rjal) * riam * rjam_cn
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enddo
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enddo
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enddo
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@ -48,7 +46,7 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
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END_DOC
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integer :: i, ii, j, a, p, k, l, lmax, m
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double precision :: riam, rjam_cn, rial, rjal, rijk
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double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk, x
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double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk
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double precision :: cn, v1, v2, d1, d2, lap
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factor_een_deriv_e = 0.0d0
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@ -86,28 +84,22 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
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drijk(ii) = rescale_een_e_deriv_e(ii, j, i, k)
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enddo
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lap = 0.0d0
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x(1:3) = 0.0d0
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x(4) = 2.0d0
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v1 = rijk * (rial + rjal)
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v2 = rjam_cn * riam
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lap = 0.0d0
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do ii = 1, 3
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d1 = drijk(ii) * (rial + rjal) + rijk * (rial + drjal(ii))
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d1 = drijk(ii) * (rial + rjal) + rijk * drjal(ii)
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d2 = drjam_cn(ii) * riam
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factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
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v1 * d2 + d1 * v2
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! factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
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! drijk(ii)
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lap = lap + d1 * d2
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factor_een_deriv_e(ii, j) += v1 * d2 + d1 * v2
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enddo
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ii = 4
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d1 = drijk(ii) * (rial + rjal) + rijk * (rial + drjal(ii))
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d2 = drjam_cn(ii) * riam
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factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
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v1 * d2 + d1 * v2 + x(ii) * lap
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! v(x) u''(x) + 2 * u'(x) v'(x) + u(x) v''(x)
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ii = 4
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d1 = drijk(ii) * (rial + rjal) + rijk * drjal(ii)
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d2 = drjam_cn(ii) * riam
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factor_een_deriv_e(ii, j) += v1 * d2 + d1 * v2 + 2.0d0 * lap
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enddo
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enddo
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BIN
irp_rdtsc.o
BIN
irp_rdtsc.o
Binary file not shown.
@ -132,19 +132,16 @@ BEGIN_PROVIDER [double precision, elnuc_dist_deriv_e, (4, nelec, nnuc)]
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END_DOC
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implicit none
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integer :: i, ii, a
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double precision :: ria_inv, lap
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double precision :: ria_inv
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do a = 1, nnuc
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do i = 1, nelec
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ria_inv = 1.0d0 / elnuc_dist(i, a)
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lap = 0.0d0
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do ii = 1, 3
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! \frac{x-x0}{\sqrt{c+(x-x0)^2}}
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elnuc_dist_deriv_e(ii, i, a) = (elec_coord(i, ii) - nuc_coord(a, ii)) * ria_inv
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! 1 / \sqrt{c+(x-x0)^2} - (x-x0)^2 /\left(c+(x-x0)^2\right)^{3/2}
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lap = lap + ria_inv - elnuc_dist_deriv_e(ii, i, a) * elnuc_dist_deriv_e(ii, i, a) * ria_inv
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end do
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elnuc_dist_deriv_e(4, i, a) = lap
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elnuc_dist_deriv_e(4, i, a) = 2.0d0 * ria_inv
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end do
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end do
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END_PROVIDER
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@ -192,7 +189,7 @@ BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)]
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END_DOC
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implicit none
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integer :: i, ii, j
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double precision :: rij_inv, lap
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double precision :: rij_inv
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do j = 1, nelec
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do i = 1, nelec
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@ -201,7 +198,7 @@ BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)]
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! \frac{x-x0}{\sqrt{c+(x-x0)^2}}
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elec_dist_deriv_e(ii, i, j) = (elec_coord(i, ii) - elec_coord(j, ii)) * rij_inv
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end do
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elec_dist_deriv_e(4, i, j) = 2.d0 * rij_inv
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elec_dist_deriv_e(4, i, j) = 2.0d0 * rij_inv
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end do
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elec_dist_deriv_e(:, j, j) = 0.0d0
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end do
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