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Tabulating. Broken

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Panadestein 2020-12-10 13:55:53 +01:00
parent e184163d6f
commit f5e1f8487c
3 changed files with 98 additions and 55 deletions
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148
el_nuc_el.irp.f
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@ -71,17 +71,17 @@ BEGIN_PROVIDER [double precision, factor_een_naive]
! Electron-electron nucleus contribution to Jastrow factor in a naive way ! Electron-electron nucleus contribution to Jastrow factor in a naive way
END_DOC END_DOC
integer :: i, j, alpha, p, k, l, lmax, cindex integer :: i, j, alpha, p, k, l, lmax, cindex
double precision :: ria, rja, rij !double precision :: ria, rja, rij
PROVIDE cord_vect PROVIDE cord_vect
factor_een_naive = 0.0d0 factor_een_naive = 0.0d0
do alpha = 1, nnuc do alpha = 1, nnuc
do j = 2, nelec do j = 2, nelec
rja = rescale_een_n(j, alpha) !rja = rescale_een_n(j, alpha)
do i = 1, j - 1 do i = 1, j - 1
ria = rescale_een_n(i, alpha) !ria = rescale_een_n(i, alpha)
rij = rescale_een_e(i, j) !rij = rescale_een_e(i, j)
cindex = 0 cindex = 0
do p = 2, ncord do p = 2, ncord
do k = p - 1, 0, -1 do k = p - 1, 0, -1
@ -93,10 +93,13 @@ BEGIN_PROVIDER [double precision, factor_een_naive]
do l = lmax, 0, -1 do l = lmax, 0, -1
if ( iand(p - k - l, 1) == 0 ) then if ( iand(p - k - l, 1) == 0 ) then
cindex = cindex + 1 cindex = cindex + 1
!factor_een_naive = factor_een_naive + &
! cord_vect(cindex, typenuc_arr(alpha)) * &
! rij ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1)
factor_een_naive = factor_een_naive + & factor_een_naive = factor_een_naive + &
cord_vect(cindex, typenuc_arr(alpha)) * & cord_vect(cindex, typenuc_arr(alpha)) * &
rij ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1) rij(i, j, k) * (ria(i, alpha, l) + rja(j, alpha, l)) &
print *, "a", (ria * rja) ** rshift(p - k - l, 1) * (ria(i, alpha, l) * rja(j, alpha, l)) ** rshift(p - k - l, 1)
end if end if
end do end do
end do end do
@ -107,60 +110,99 @@ BEGIN_PROVIDER [double precision, factor_een_naive]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, factor_een_prog] !BEGIN_PROVIDER [double precision, factor_een_prog]
implicit none ! implicit none
! BEGIN_DOC
! ! Electron-electron nucleus contribution to Jastrow factor in a naive way
! END_DOC
! integer :: alpha, i, j, p, k, l, lmax, m, cindex
! double precision :: ria, rja, rij, rij_inv
! double precision :: c, c_inv, t, x, y, z ! Placeholders for optimization
!
! PROVIDE cord_vect
! factor_een_prog = 0.0d0
!
! do alpha = 1, nnuc
! do j = 2, nelec
! rja = rescale_een_n(j, alpha)
! do i = 1, j - 1
! ria = rescale_een_n(i, alpha)
! rij = rescale_een_e(i, j)
! rij_inv = 1.0d0 / (rij * rij)
! c = ria * rja
! c_inv = 1.0d0 / c
! cindex = 0
! do p = 2, ncord
!
! x = 1.0d0
! do l = 1, p
! x = x * rij
! end do
!
! do k = p - 1, 0, -1
! if ( k /= 0 ) then
! lmax = p - k
! else
! lmax = p - k - 2
! end if
!
! t = 1.0d0
! do l = 1, rshift(p - k, 1)
! t = t * c
! end do
!
! do l = lmax, iand(p - k, 1), -2
! cindex = cindex + 1
! factor_een_prog = factor_een_prog + &
! cord_vect(cindex, typenuc_arr(alpha)) * &
! x * (ria ** l + rja ** l) * t
! t = t * c_inv
! x = x * rij_inv
! end do
!
! end do
! end do
! end do
! end do
! end do
!
!END_PROVIDER
BEGIN_PROVIDER [double precision, rij, (nelec, nelec, ncord)]
&BEGIN_PROVIDER [double precision, ria, (nelec, nnuc, ncord)]
&BEGIN_PROVIDER [double precision, rja, (nelec, nnuc, ncord)]
BEGIN_DOC BEGIN_DOC
! Electron-electron nucleus contribution to Jastrow factor in a naive way ! Tables with powers
END_DOC END_DOC
integer :: alpha, i, j, p, k, l, lmax, m, cindex integer :: i, j, k, alpha
double precision :: ria, rja, rij, rij_inv double precision :: x, y, z
double precision :: c, c_inv, t, x, y, z ! Placeholders for optimization
rij(:, :, :) = 0.0d0
PROVIDE cord_vect ria(:, :, :) = 0.0d0
factor_een_prog = 0.0d0 rja(:, :, :) = 0.0d0
implicit none
do alpha = 1, nnuc do alpha = 1, nnuc
do j = 2, nelec do j = 2, nelec
rja = rescale_een_n(j, alpha) z = 1.0d0
do k = 1, ncord
rja(j, alpha, k) = z
z = z * rescale_een_n(j, alpha)
end do
do i = 1, j - 1 do i = 1, j - 1
ria = rescale_een_n(i, alpha) y = 1.0d0
rij = rescale_een_e(i, j) do k = 1, ncord
rij_inv = 1.0d0 / (rij * rij) ria(i, alpha, k) = y
c = ria * rja y = y * rescale_een_n(i, alpha)
c_inv = 1.0d0 / c end do
cindex = 0 x = 1.0d0
do p = 2, ncord do k = 1, ncord
rij(i, j, k) = x
x = 1.0d0 x = x * rescale_een_e(i, j)
do l = 1, p - 1
x = x * rij
end do
do k = p - 1, 0, -1
if ( k /= 0 ) then
lmax = p - k
else
lmax = p - k - 2
end if
t = 1.0d0
do l = 1, rshift(p - k, 1)
t = t * c
end do
do l = lmax, iand(p - k, 1), -2
cindex = cindex + 1
factor_een_prog = factor_een_prog + &
cord_vect(cindex, typenuc_arr(alpha)) * &
x * (ria ** l + rja ** l) * t
t = t * c_inv
x = x * rij_inv
end do
end do
end do end do
end do end do
end do end do
end do end do
END_PROVIDER END_PROVIDER

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jastrow
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5
jastrow_provider.irp.f
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@ -7,10 +7,11 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
print *, "J_ee = ", factor_ee print *, "J_ee = ", factor_ee
print *, "J_en = ", factor_en print *, "J_en = ", factor_en
print *, "J_een = ", factor_een
print *, "J_enn_naive = ", factor_een_naive print *, "J_enn_naive = ", factor_een_naive
print *, "J_enn_prog = ", factor_een_prog print *, "J_een = ", factor_een
print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een
print *, "J = J_ee + J_en + J_een_naive = ", factor_ee + factor_en + factor_een_naive
!print *, "J_enn_prog = ", factor_een_prog
jastrow_full = dexp(factor_ee + factor_en + factor_een) jastrow_full = dexp(factor_ee + factor_en + factor_een)