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Split memory-intensive loop
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1
Makefile
1
Makefile
@ -1,5 +1,6 @@
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IRPF90 = irpf90/bin/irpf90 --codelet=factor_een:2 --align=4096 # -s nelec_8:504 -s nnuc:100 -s ncord:5 #-a -d
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FC = ifort -xCORE-AVX512 -g -mkl=sequential -qopt-zmm-usage=high
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#FC = ifort -xCORE-AVX2 -g -mkl=sequential
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FCFLAGS= -O3 -I .
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NINJA = ninja
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ARCHIVE = ar crs
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@ -40,7 +40,7 @@ END_PROVIDER
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END_DOC
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integer :: i, j, a, p, k, l, lmax, m, n, ii
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double precision :: accu, cn
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double precision :: accu, cn, cn2
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! double precision,dimension(:),allocatable :: cn
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factor_een_blas = 0.0d0
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@ -63,27 +63,38 @@ END_PROVIDER
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enddo
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factor_een_blas = factor_een_blas + accu * cn
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cn2 = cn+cn
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do ii=1,4
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do j=1,nelec
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factor_een_deriv_e_blas(j,ii) = factor_een_deriv_e_blas(j,ii) + (&
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tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,ii,a,m+l) + &
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dtmp_c(j,ii,a,m,k) * rescale_een_n(j,a,m+l) + &
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dtmp_c(j,ii,a,m+l,k) * rescale_een_n(j,a,m) + &
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tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(j,ii,a,m) &
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) * cn
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tmp_c (j,a,m+l,k) *rescale_een_n_deriv_e(j,ii,a,m) + &
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dtmp_c(j,ii,a,m+l,k) * rescale_een_n(j,a,m) ) * cn
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enddo
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enddo
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do j=1,nelec
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factor_een_deriv_e_blas(j,4) = factor_een_deriv_e_blas(j,4) + (&
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dtmp_c(j,1,a,m+l,k) * rescale_een_n_deriv_e(j,1,a,m ) + &
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dtmp_c(j,2,a,m+l,k) * rescale_een_n_deriv_e(j,2,a,m ) + &
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dtmp_c(j,3,a,m+l,k) * rescale_een_n_deriv_e(j,3,a,m ) &
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)*cn2
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enddo
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do ii=1,4
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do j=1,nelec
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factor_een_deriv_e_blas(j,ii) = factor_een_deriv_e_blas(j,ii) + (&
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tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,ii,a,m+l) + &
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dtmp_c(j,ii,a,m,k) * rescale_een_n(j,a,m+l) ) * cn
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enddo
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enddo
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cn = cn+cn
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do j=1,nelec
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factor_een_deriv_e_blas(j,4) = factor_een_deriv_e_blas(j,4) + (&
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dtmp_c(j,1,a,m ,k) * rescale_een_n_deriv_e(j,1,a,m+l) + &
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dtmp_c(j,2,a,m ,k) * rescale_een_n_deriv_e(j,2,a,m+l) + &
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dtmp_c(j,3,a,m ,k) * rescale_een_n_deriv_e(j,3,a,m+l) + &
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dtmp_c(j,1,a,m+l,k) * rescale_een_n_deriv_e(j,1,a,m ) + &
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dtmp_c(j,2,a,m+l,k) * rescale_een_n_deriv_e(j,2,a,m ) + &
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dtmp_c(j,3,a,m+l,k) * rescale_een_n_deriv_e(j,3,a,m ) &
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)*cn
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dtmp_c(j,3,a,m ,k) * rescale_een_n_deriv_e(j,3,a,m+l) &
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)*cn2
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enddo
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enddo
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