TREX/irpjast
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Fastest version without pow

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This commit is contained in:
Anthony Scemama 2020-12-02 11:58:59 +01:00
parent fe22ad2240
commit 67f1d6c4f6
2 changed files with 4 additions and 5 deletions
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9
el_nuc_el.irp.f
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@ -19,15 +19,16 @@ BEGIN_PROVIDER [double precision, factor_een]
c_inv = 1.d0/c c_inv = 1.d0/c
do p = 2, ncord do p = 2, ncord
x = 1.d0 x = 1.d0
! t0 = x* c** (rshift(p,1))
! t = t0
do k = 0, p - 1 do k = 0, p - 1
if ( k /= 0 ) then if ( k /= 0 ) then
lmax = p - k lmax = p - k
else else
lmax = p - k - 2 lmax = p - k - 2
end if end if
t = x* c** (rshift(p - k,1)) t = x
do l=1,rshift(p - k,1)
t = t*c
end do
! We have suppressed this if from the following loop: ! We have suppressed this if from the following loop:
! if ( iand(p - k - l, 1) == 0 ) then ! if ( iand(p - k - l, 1) == 0 ) then
! !
@ -40,7 +41,6 @@ BEGIN_PROVIDER [double precision, factor_een]
y = a y = a
z = b z = b
endif endif
! print *, ''
do l = iand(p-k,1), lmax, 2 do l = iand(p-k,1), lmax, 2
! if (iand(p-k-l,1) == 0) then ! if (iand(p-k-l,1) == 0) then
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
@ -50,7 +50,6 @@ BEGIN_PROVIDER [double precision, factor_een]
end do end do
x = x * u x = x * u
end do end do
! t0 = t0*c_inv
end do end do
end do end do
end do end do

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jastrow
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