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BLAS for VGL

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This commit is contained in:
Anthony Scemama 2021-01-23 22:14:49 +01:00
parent 06fa69696a
commit 1583fff817
4 changed files with 13 additions and 59 deletions
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deriv_num
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4
el_nuc_el.irp.f
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@ -8,8 +8,8 @@ BEGIN_PROVIDER [ double precision, factor_een ]
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: cn, accu2, accu
factor_een = factor_een_blas
return
! factor_een = factor_een_blas
! return
factor_een = 0.0d0

68
el_nuc_el_blas.irp.f
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@ -1,57 +1,5 @@
BEGIN_PROVIDER [ double precision, factor_een_blas ]
implicit none
BEGIN_DOC
! ElectronE-electron-nuclei contribution to Jastrow factor
!
! 4124.84239750000
END_DOC
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: cn(nnuc), accu
double precision :: f(nnuc,0:ncord-2,0:ncord-2)
double precision :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1)
factor_een_blas = 0.0d0
! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl}
do k=0,ncord-1
call dgemm('N','N', nelec, nnuc*(ncord+1), nelec, 1.d0, &
rescale_een_e(1,1,k), size(rescale_een_e,1), &
rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, &
tmp_c(1,1,0,k), size(tmp_c,1))
enddo
do p = 2, ncord
do k = 0, p - 1
m = p-k
if (k > 0) then
lmax = m
else
lmax = m - 2
endif
n = shiftr(m,1)
do l = iand(m, 1), lmax, 2
do a = 1, nnuc
cn(a) = cord_vect_lkp(l, k, p, typenuc_arr(a))
enddo
do a = 1, nnuc
accu = 0.d0
do i=1,nelec
accu = accu + rescale_een_n(i,a,n) * tmp_c(i,a,n+l,k)
enddo
factor_een_blas = factor_een_blas + accu * cn(a)
enddo
n = n-1
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
BEGIN_PROVIDER [ double precision, factor_een_blas ]
&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
implicit none
BEGIN_DOC
! Dimensions 1-3 : dx, dy, dz
@ -59,11 +7,12 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
END_DOC
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: cn(ncord), x
double precision :: cn(ncord), accu
double precision :: f(nnuc,0:ncord-2,0:ncord-2)
double precision :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1)
double precision :: dtmp_c(4,nelec,nnuc,0:ncord,0:ncord-1)
factor_een_blas = 0.0d0
factor_een_deriv_e_blas(1:4,1:nelec) = 0.0d0
! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl}
@ -100,7 +49,10 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
enddo
do a = 1, nnuc
accu = 0.d0
do j=1,nelec
accu = accu + rescale_een_n(j,a,n) * tmp_c(j,a,n+l,k)
factor_een_deriv_e_blas(1:4,j) = factor_een_deriv_e_blas(1:4,j) + (&
tmp_c(j,a,n,k) * rescale_een_n_deriv_e(1:4,j,a,n+l) + &
@ -109,16 +61,18 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
tmp_c(j,a,n+l,k)*rescale_een_n_deriv_e(1:4,j,a,n) &
) * cn(a)
factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + 2.d0*(&
factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + (&
dtmp_c(1,j,a,n ,k) * rescale_een_n_deriv_e(1,j,a,n+l) +&
dtmp_c(2,j,a,n ,k) * rescale_een_n_deriv_e(2,j,a,n+l) +&
dtmp_c(3,j,a,n ,k) * rescale_een_n_deriv_e(3,j,a,n+l) +&
dtmp_c(1,j,a,n+l,k) * rescale_een_n_deriv_e(1,j,a,n ) +&
dtmp_c(2,j,a,n+l,k) * rescale_een_n_deriv_e(2,j,a,n ) +&
dtmp_c(3,j,a,n+l,k) * rescale_een_n_deriv_e(3,j,a,n )&
)*cn(a)
)*cn(a)*2.d0
enddo
factor_een_blas = factor_een_blas + accu * cn(a)
enddo
n = n-1

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