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mirror of https://github.com/TREX-CoE/irpjast.git synced 2024-11-04 05:04:00 +01:00

Remove if in loop

This commit is contained in:
Anthony Scemama 2020-12-02 11:25:20 +01:00
parent 9392f596ad
commit fe22ad2240
3 changed files with 36 additions and 17 deletions

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@ -1,4 +1,4 @@
IRPF90 = ~/irpf90/bin/irpf90 --codelet factor_een:100
IRPF90 = ~/irpf90/bin/irpf90 --codelet factor_een:200
#FC = gfortran
#FCFLAGS= -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
FC = ifort -g

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@ -4,34 +4,53 @@ BEGIN_PROVIDER [double precision, factor_een]
! Electron-electron nucleus contribution to Jastrow factor
END_DOC
integer :: i, j, alpha, p, k, l, lmax = 0
double precision :: x, y, z, t, t_inv
double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0
factor_een = 0.0d0
do alpha = 1, nnuc
do j = 1, nelec
b = rescale_een_n(j, alpha)
do i = 1, nelec
t_inv = 1.d0/(rescale_een_n(i, alpha) * rescale_een_n(j, alpha))
u = rescale_een_e(i,j)
a = rescale_een_n(i, alpha)
a2 = a*a
b2 = b*b
c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha)
c_inv = 1.d0/c
do p = 2, ncord
x = 1.d0
! t0 = x* c** (rshift(p,1))
! t = t0
do k = 0, p - 1
if ( k == 0 ) then
lmax = p - k - 2
else
if ( k /= 0 ) then
lmax = p - k
else
lmax = p - k - 2
end if
y = 1.d0
z = 1.d0
t = (rescale_een_n(i, alpha) * rescale_een_n(j, alpha)) ** (rshift(p - k,1))
do l = 0, lmax
if ( iand(p - k - l, 1) == 0 ) then
factor_een = factor_een + cord_vect(l, k, p, alpha) * x * (y+z) * t
t = t * t_inv
end if
y = y * rescale_een_n(i, alpha)
z = z * rescale_een_n(j, alpha)
t = x* c** (rshift(p - k,1))
! We have suppressed this if from the following loop:
! if ( iand(p - k - l, 1) == 0 ) then
!
! Start from l=0 when p-k is even
! Start from l=1 when p-k is odd
if (iand(p-k,1) == 0) then
y = 1.d0
z = 1.d0
else
y = a
z = b
endif
! print *, ''
do l = iand(p-k,1), lmax, 2
! if (iand(p-k-l,1) == 0) then
factor_een = factor_een + cord_vect(l, k, p, alpha) * (y+z) * t
t = t * c_inv
y = y * a2
z = z * b2
end do
x = x * rescale_een_e(i, j)
x = x * u
end do
! t0 = t0*c_inv
end do
end do
end do

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jastrow

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