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https://github.com/TREX-CoE/irpjast.git
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127 lines
3.6 KiB
Fortran
127 lines
3.6 KiB
Fortran
BEGIN_PROVIDER [ double precision, factor_een_blas ]
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implicit none
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BEGIN_DOC
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! ElectronE-electron-nuclei contribution to Jastrow factor
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!
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! 4124.84239750000
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END_DOC
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integer :: i, j, a, p, k, l, lmax, m, n
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double precision :: cn(nnuc), accu
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double precision :: f(nnuc,0:ncord-2,0:ncord-2)
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double precision :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1)
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factor_een_blas = 0.0d0
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! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl}
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do k=0,ncord-1
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call dgemm('N','N', nelec, nnuc*(ncord+1), nelec, 1.d0, &
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rescale_een_e(1,1,k), size(rescale_een_e,1), &
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rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, &
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tmp_c(1,1,0,k), size(tmp_c,1))
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enddo
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do p = 2, ncord
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do k = 0, p - 1
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m = p-k
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if (k > 0) then
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lmax = m
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else
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lmax = m - 2
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endif
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n = shiftr(m,1)
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do l = iand(m, 1), lmax, 2
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do a = 1, nnuc
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cn(a) = cord_vect_lkp(l, k, p, typenuc_arr(a))
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enddo
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do a = 1, nnuc
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accu = 0.d0
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do i=1,nelec
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accu = accu + rescale_een_n(i,a,n) * tmp_c(i,a,n+l,k)
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enddo
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factor_een_blas = factor_een_blas + accu * cn(a)
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enddo
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n = n-1
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
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implicit none
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BEGIN_DOC
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! Dimensions 1-3 : dx, dy, dz
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! Dimension 4 : d2x + d2y + d2z
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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
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double precision :: cn, v1, v2, d1, d2, lap1, lap2
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factor_een_deriv_e_blas = 0.0d0
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do p = 2, ncord
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do k = 0 , p - 1
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if (k /= 0) then
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lmax = p - k
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else
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lmax = p - k - 2
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endif
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do l = 0, lmax
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if ( iand(p - k - l, 1) == 1) cycle
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m = (p - k - l) / 2
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do a = 1, nnuc
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cn = cord_vect_lkp(l, k, p, typenuc_arr(a))
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do j = 1, nelec
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rjal = rescale_een_n(j, a, l)
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rjam_cn = rescale_een_n(j, a, m) * cn
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do ii = 1, 4
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drjal(ii) = rescale_een_n_deriv_e(ii, j, a, l)
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drjam_cn(ii) = rescale_een_n_deriv_e(ii, j, a, m) * cn
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enddo
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do i = 1, nelec
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rial = rescale_een_n(i, a, l) + rjal
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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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do ii = 1, 4
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drijk(ii) = rescale_een_e_deriv_e(ii, j, i, k)
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enddo
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v1 = rijk * rial ! v(x)
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v2 = rjam_cn * riam ! u(x)
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lap1 = 0.0d0
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lap2 = 0.0d0
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do ii = 1, 3
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d1 = drijk(ii) * rial + rijk * drjal(ii)
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d2 = drjam_cn(ii) * riam
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lap1 = lap1 + d1 * d2
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lap2 = lap2 + drijk(ii) * drjal(ii)
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factor_een_deriv_e_blas(ii, j) = factor_een_deriv_e_blas(ii, j) + v1 * d2 + d1 * v2
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enddo
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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 + rijk * drjal(ii) + lap2 + lap2
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d2 = drjam_cn(ii) * riam
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factor_een_deriv_e_blas(ii, j) = factor_een_deriv_e_blas(ii, j) + v1 * d2 + d1 * v2 + lap1 + lap1
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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