mirror of https://github.com/TREX-CoE/irpjast.git
152 lines
3.5 KiB
Fortran
152 lines
3.5 KiB
Fortran
BEGIN_PROVIDER [ integer, nnuc ]
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implicit none
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BEGIN_DOC
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! Number of nuclei
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END_DOC
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!nnuc = 2
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! read(*,*)nnuc
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nnuc = nelec/5
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END_PROVIDER
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BEGIN_PROVIDER [ integer, nnuc_8 ]
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implicit none
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integer, external :: size_8
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nnuc_8 = size_8(nnuc)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, typenuc ]
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&BEGIN_PROVIDER [integer, typenuc_arr, (nnuc)]
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implicit none
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BEGIN_DOC
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! Type of the nuclei
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END_DOC
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typenuc = 1
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!typenuc_arr = (/1, 1/)
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typenuc_arr = 1
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nuc_coord, (nnuc, 3) ]
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implicit none
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BEGIN_DOC
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! Nuclei coordinates
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END_DOC
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character(len=*), parameter :: FILE_NAME = "geometry.txt"
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integer :: fu, rc, i
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open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
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do i = 1, nnuc
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read(fu, *) nuc_coord(i, :)
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end do
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close(fu)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, elnuc_dist, (nelec, nnuc) ]
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implicit none
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BEGIN_DOC
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! e-n distance
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END_DOC
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integer :: i, j
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double precision :: x, y, z
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do j = 1, nnuc
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do i = 1, nelec
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x = elec_coord(i, 1) - nuc_coord(j, 1)
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y = elec_coord(i, 2) - nuc_coord(j, 2)
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z = elec_coord(i, 3) - nuc_coord(j, 3)
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elnuc_dist(i, j) = dsqrt( x*x + y*y + z*z )
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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_en]
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implicit none
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BEGIN_DOC
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! Electron-nuclei contribution to Jastrow factor
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END_DOC
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integer :: i, a, p
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double precision :: pow_ser, x
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factor_en = 0.0d0
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do a = 1 , nnuc
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do i = 1, nelec
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x = rescale_en(i, a)
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pow_ser = 0.0d0
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do p = 2, naord
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x = x * rescale_en(i, a)
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pow_ser = pow_ser + aord_vect(p + 1, typenuc_arr(a)) * x
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end do
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factor_en = factor_en + aord_vect(1, typenuc_arr(a)) * rescale_en(i, a) &
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/ (1.0d0 + aord_vect(2, typenuc_arr(a)) * rescale_en(i, a)) + pow_ser
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end do
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end do
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END_PROVIDER
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BEGIN_PROVIDER [double precision, factor_en_deriv_e, (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, a, p
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double precision :: x, x_inv, y, den, invden, lap1, lap2, lap3, third
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double precision, dimension(3) :: pow_ser_g
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double precision, dimension(4) :: dx
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factor_en_deriv_e = 0.0d0
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third = 1.0d0 / 3.0d0
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do a = 1 , nnuc
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do i = 1, nelec
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pow_ser_g = 0.0d0
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den = 1.0d0 + aord_vect(2, typenuc_arr(a)) * rescale_en(i, a)
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invden = 1.0d0 / den
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x_inv = 1.0d0 / rescale_en(i, a)
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do ii = 1, 4
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dx(ii) = rescale_en_deriv_e(ii, i, a)
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enddo
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lap1 = 0.0d0
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lap2 = 0.0d0
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lap3 = 0.0d0
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do ii = 1, 3
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x = rescale_en(i, a)
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do p = 2, naord
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! p a_{p+1} r[i,a]^(p-1)
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y = p * aord_vect(p + 1, typenuc_arr(a)) * x
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pow_ser_g(ii) += y * dx(ii)
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! (p-1) p a_{p+1} r[i,a]^(p-2) r'[i,a]^2
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lap1 += (p - 1) * y * x_inv * dx(ii) * dx(ii)
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! p a_{p+1} r[i,a]^(p-1) r''[i,a]
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lap2 += y
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x = x * rescale_en(i, a)
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end do
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! (a1 (-2 a2 r'[i,a]^2+(1+a2 r[i,a]) r''[i,a]))/(1+a2 r[i,a])^3
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lap3 += -2.0d0 * aord_vect(2, typenuc_arr(a)) * dx(ii) * dx(ii)
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! \frac{a1 * r'(i,a)}{(a2 * r(i,a)+1)^2}
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factor_en_deriv_e(ii, i) += aord_vect(1, typenuc_arr(a)) &
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* dx(ii) * invden * invden + pow_ser_g(ii)
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enddo
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ii = 4
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lap2 *= dx(ii) * third
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lap3 += den * dx(ii)
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lap3 *= aord_vect(1, typenuc_arr(a)) * invden * invden * invden
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factor_en_deriv_e(ii, i) += lap1 + lap2 + lap3
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end do
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end do
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END_PROVIDER
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