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Use flattened array

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This commit is contained in:
Panadestein 2020-12-04 13:59:10 +01:00
parent bcef333c60
commit 66db010d0e
6 changed files with 2421 additions and 52 deletions
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11
el_nuc_el.irp.f
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@ -3,10 +3,12 @@ BEGIN_PROVIDER [double precision, factor_een]
BEGIN_DOC BEGIN_DOC
! Electron-electron nucleus contribution to Jastrow factor ! Electron-electron nucleus contribution to Jastrow factor
END_DOC END_DOC
integer :: i, j, alpha, p, k, l, lmax integer :: i, j, alpha, p, k, l, lmax, cidx
double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0 double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0
PROVIDE cord_vect PROVIDE cord_vect
factor_een = 0.0d0 factor_een = 0.0d0
cidx = 0
do alpha = 1, nnuc do alpha = 1, nnuc
do j = 1, nelec do j = 1, nelec
@ -44,7 +46,12 @@ BEGIN_PROVIDER [double precision, factor_een]
endif endif
do l = iand(p - k, 1), lmax, 2 do l = iand(p - k, 1), lmax, 2
! factor_een = factor_een + cord_vect(l, k, p, alpha) * (y + z) * t ! factor_een = factor_een + cord_vect(l, k, p, alpha) * (y + z) * t
factor_een = factor_een + cord_vect(l + k + p + alpha) * (y + z) * t ! cidx = l + (ncord + 1) * k + (ncord + 1) * (ncord + 1) * p + &
! (ncord + 1) * (ncord + 1) * ncord * alpha
! here I try to use the flattened version of the array
cidx = l + 6 * k + 6 * 6 * p + 6 * 6 * 5 * alpha
print *, cidx
factor_een = factor_een + cord_vect(cidx) * (y + z) * t
t = t * c_inv t = t * c_inv
y = y * a2 y = y * a2
z = z * b2 z = z * b2

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jastrow
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12
jastrow_provider.irp.f
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@ -3,6 +3,18 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
BEGIN_DOC BEGIN_DOC
! Complete jastrow factor ! Complete jastrow factor
END_DOC END_DOC
! integer :: i, j, k, l
! do l = 1, nnuc
! do k = 1, ncord
! do j = 0, ncord
! do i = 0, ncord
! write(*, *) cord_vect_0(i, j, k, l)
! end do
! end do
! end do
! end do
print *, factor_ee print *, factor_ee
print *, factor_en print *, factor_en

20
orders.irp.f
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@ -74,13 +74,13 @@ END_PROVIDER
! FREE seed ! FREE seed
! END_PROVIDER ! END_PROVIDER
! !
! BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)] BEGIN_PROVIDER [double precision, cord_vect_0, (0:ncord,0:ncord,ncord,nnuc)]
! implicit none implicit none
! BEGIN_DOC BEGIN_DOC
! ! Vector of the `c' coefficients ! Vector of the `c' coefficients
! END_DOC END_DOC
! PROVIDE seed PROVIDE seed
! call random_number(cord_vect) call random_number(cord_vect_0)
! cord_vect = cord_vect*.1d-4 cord_vect_0 = cord_vect_0 * .1d-4
! FREE seed FREE seed
! END_PROVIDER END_PROVIDER

550
orders_inp
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1800
tt Normal file
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