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Changed order in factor_een_deriv_e_blas.

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vijay gopal chilkuri 2021-03-08 23:52:04 +01:00
parent 5b19669825
commit 4753d9a142
2 changed files with 17 additions and 14 deletions
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2
Makefile
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@ -1,4 +1,4 @@
IRPF90 = irpf90 --codelet=factor_een_blas:1000 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d IRPF90 = irpf90 --codelet=factor_een_blas:2 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d
FC = ifort -xHost -g -mkl=sequential FC = ifort -xHost -g -mkl=sequential
FCFLAGS= -O2 -ffree-line-length-none -I . FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja NINJA = ninja

29
el_nuc_el_blas.irp.f
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@ -32,22 +32,20 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, factor_een_blas ] BEGIN_PROVIDER [ double precision, factor_een_blas ]
&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ] &BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (nelec,4) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Dimensions 1-3 : dx, dy, dz ! Dimensions 1-3 : dx, dy, dz
! Dimension 4 : d2x + d2y + d2z ! Dimension 4 : d2x + d2y + d2z
END_DOC END_DOC
integer :: i, j, a, p, k, l, lmax, m, n integer :: i, j, a, p, k, l, lmax, m, n, ii
double precision :: accu double precision :: accu
double precision,dimension(:),allocatable :: cn double precision,dimension(:),allocatable :: cn
allocate(cn(nnuc)) allocate(cn(nnuc))
factor_een_blas = 0.0d0 factor_een_blas = 0.0d0
factor_een_deriv_e_blas(1:4,1:nelec) = 0.0d0 factor_een_deriv_e_blas(1:nelec,1:4) = 0.0d0
PROVIDE tmp_c dtmp_c
do n = 1, dim_cord_vect do n = 1, dim_cord_vect
@ -63,17 +61,22 @@ END_PROVIDER
do a = 1, nnuc do a = 1, nnuc
accu = 0.d0 accu = 0.d0
do ii=1,4
do j=1,nelec
factor_een_deriv_e_blas(j,ii) = factor_een_deriv_e_blas(j,ii) + (&
tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,ii,a,m+l) + &
dtmp_c(j,ii,a,m,k) * rescale_een_n(j,a,m+l) + &
dtmp_c(j,ii,a,m+l,k) * rescale_een_n(j,a,m) + &
tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(j,ii,a,m) &
) * cn(a)
enddo
enddo
do j=1,nelec do j=1,nelec
accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k) accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k)
factor_een_deriv_e_blas(1:4,j) = factor_een_deriv_e_blas(1:4,j) + (& factor_een_deriv_e_blas(j,4) = factor_een_deriv_e_blas(j,4) + (&
tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,1:4,a,m+l) + &
dtmp_c(j,1:4,a,m,k) * rescale_een_n(j,a,m+l) + &
dtmp_c(j,1:4,a,m+l,k) * rescale_een_n(j,a,m) + &
tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(j,1:4,a,m) &
) * cn(a)
factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + (&
dtmp_c(j,1,a,m ,k) * rescale_een_n_deriv_e(j,1,a,m+l) + & dtmp_c(j,1,a,m ,k) * rescale_een_n_deriv_e(j,1,a,m+l) + &
dtmp_c(j,2,a,m ,k) * rescale_een_n_deriv_e(j,2,a,m+l) + & dtmp_c(j,2,a,m ,k) * rescale_een_n_deriv_e(j,2,a,m+l) + &
dtmp_c(j,3,a,m ,k) * rescale_een_n_deriv_e(j,3,a,m+l) + & dtmp_c(j,3,a,m ,k) * rescale_een_n_deriv_e(j,3,a,m+l) + &