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optim el_nuc_el
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4
Makefile
4
Makefile
@ -1,10 +1,10 @@
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IRPF90 = irpf90 --codelet factor_een:100
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IRPF90 = ~/irpf90/bin/irpf90 --codelet factor_een:100
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#FC = gfortran
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#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
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FC = ifort -g
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FCFLAGS= -O2 -xHost -I .
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NINJA = ninja
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AR = ar
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AR = ar crs
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RANLIB = ranlib
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SRC=
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@ -12,26 +12,25 @@ BEGIN_PROVIDER [double precision, factor_een]
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do i = 1, nelec
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t_inv = 1.d0/(rescale_een_n(i, alpha) * rescale_een_n(j, alpha))
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do p = 2, ncord
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do k = p - 1, 0, -1
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x = 1.d0
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do k = 0, p - 1
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if ( k == 0 ) then
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lmax = p - k - 2
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else
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lmax = p - k
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end if
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x = 1.d0
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y = 1.d0
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z = 1.d0
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t = (rescale_een_n(i, alpha) * rescale_een_n(j, alpha)) ** (rshift(p - k,1))
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do l = 0, lmax
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if ( iand(p - k - l, 1) == 0 ) then
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factor_een = factor_een + cord_vect(l, k, p, alpha) * x &
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* (y + z) * t
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factor_een = factor_een + cord_vect(l, k, p, alpha) * x * (y+z) * t
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t = t * t_inv
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end if
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x = x * rescale_een_e(i, j)
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y = y * rescale_een_n(i, alpha)
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z = z * rescale_een_n(j, alpha)
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end do
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x = x * rescale_een_e(i, j)
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end do
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end do
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end do
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