TREX/irpjast
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Merge with master

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This commit is contained in:
Anthony Scemama 2020-12-10 17:28:23 +01:00
parent 9a07a3d9e8
commit 3c9d713b7d
4 changed files with 34 additions and 13 deletions
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35
electrons.irp.f
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@ -51,6 +51,28 @@ BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ]
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, asymp_jasb, (2)]
BEGIN_DOC
! Asymptotic component subtracted from J_ee
END_DOC
implicit none
integer :: i, p
double precision :: asym_one, x
asym_one = bord_vect(1) * kappa_inv / (1.0d0 + bord_vect(2) * kappa_inv)
asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/)
do i = 1, 2
x = kappa_inv
do p = 2, nbord
x = x * kappa_inv
asymp_jasb(i) = asymp_jasb(i) + bord_vect(p + 1) * x
end do
end do
END_PROVIDER
BEGIN_PROVIDER [double precision, factor_ee] BEGIN_PROVIDER [double precision, factor_ee]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -62,29 +84,26 @@ BEGIN_PROVIDER [double precision, factor_ee]
factor_ee = 0.0d0 factor_ee = 0.0d0
do j = 1, nelec do j = 1, nelec
do i = 1, nelec do i = 1, j - 1
x = rescale_ee(i, j) x = rescale_ee(i, j)
pow_ser = 0.0d0 pow_ser = 0.0d0
spin_fact = 1.0d0 spin_fact = 1.0d0
ipar = 0 ipar = 1
do p = 2, nbord do p = 2, nbord
x = x * rescale_ee(i, j) x = x * rescale_ee(i, j)
pow_ser = pow_ser + bord_vect(p + 1) * x pow_ser = pow_ser + bord_vect(p + 1) * x
end do end do
if ((i.le.nelec_up .and. j.le.nelec_up) .or. & if (j.le.nelec_up .or. i.gt.nelec_up) then
(i.gt.nelec_up .and. j.gt.nelec_up)) then
spin_fact = 0.5d0 spin_fact = 0.5d0
ipar = 1 ipar = 2
end if end if
factor_ee = factor_ee + spin_fact * bord_vect(1) * rescale_ee(i, j) & factor_ee = factor_ee + spin_fact * bord_vect(1) * rescale_ee(i, j) &
/ (1.0d0 + bord_vect(2) * rescale_ee(i, j)) + pow_ser / (1.0d0 + bord_vect(2) * rescale_ee(i, j)) - asymp_jasb(ipar) + pow_ser
end do end do
end do end do
factor_ee = 0.5d0 * factor_ee
END_PROVIDER END_PROVIDER

BIN
jastrow
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1
jastrow.irp.f
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@ -2,6 +2,5 @@ program jastrow
implicit none implicit none
print *, 'The total Jastrow factor' print *, 'The total Jastrow factor'
print *, jastrow_full print *, jastrow_full
print *, factor_een
end program end program

11
jastrow_provider.irp.f
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@ -5,11 +5,14 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
END_DOC END_DOC
integer :: i, j integer :: i, j
print *, factor_ee print *, "J_ee = ", factor_ee
print *, factor_en print *, "J_en = ", factor_en
print *, factor_een print *, "J_enn_naive = ", factor_een_naive
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_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)
END_PROVIDER END_PROVIDER