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Changed order in factor_een_deriv_e_blas.
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2
Makefile
2
Makefile
@ -1,4 +1,4 @@
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IRPF90 = irpf90 --codelet=factor_een_blas:1000 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d
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IRPF90 = irpf90 --codelet=factor_een_blas:2 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d
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FC = ifort -xHost -g -mkl=sequential
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FC = ifort -xHost -g -mkl=sequential
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FCFLAGS= -O2 -ffree-line-length-none -I .
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FCFLAGS= -O2 -ffree-line-length-none -I .
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NINJA = ninja
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NINJA = ninja
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@ -32,22 +32,20 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, factor_een_blas ]
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BEGIN_PROVIDER [ double precision, factor_een_blas ]
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&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
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&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (nelec,4) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Dimensions 1-3 : dx, dy, dz
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! Dimensions 1-3 : dx, dy, dz
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! Dimension 4 : d2x + d2y + d2z
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! Dimension 4 : d2x + d2y + d2z
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END_DOC
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END_DOC
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integer :: i, j, a, p, k, l, lmax, m, n
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integer :: i, j, a, p, k, l, lmax, m, n, ii
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double precision :: accu
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double precision :: accu
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double precision,dimension(:),allocatable :: cn
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double precision,dimension(:),allocatable :: cn
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allocate(cn(nnuc))
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allocate(cn(nnuc))
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factor_een_blas = 0.0d0
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factor_een_blas = 0.0d0
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factor_een_deriv_e_blas(1:4,1:nelec) = 0.0d0
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factor_een_deriv_e_blas(1:nelec,1:4) = 0.0d0
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PROVIDE tmp_c dtmp_c
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do n = 1, dim_cord_vect
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do n = 1, dim_cord_vect
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@ -63,17 +61,22 @@ END_PROVIDER
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do a = 1, nnuc
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do a = 1, nnuc
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accu = 0.d0
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accu = 0.d0
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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(a)
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enddo
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enddo
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do j=1,nelec
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do j=1,nelec
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accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k)
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accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k)
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factor_een_deriv_e_blas(1:4,j) = factor_een_deriv_e_blas(1:4,j) + (&
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factor_een_deriv_e_blas(j,4) = factor_een_deriv_e_blas(j,4) + (&
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tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,1:4,a,m+l) + &
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dtmp_c(j,1:4,a,m,k) * rescale_een_n(j,a,m+l) + &
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dtmp_c(j,1:4,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,1:4,a,m) &
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) * cn(a)
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factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + (&
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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,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,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,3,a,m ,k) * rescale_een_n_deriv_e(j,3,a,m+l) + &
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