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Merge pull request #5 from Panadestein/as

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BLAS for value, gradient and Laplacian
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Ramon L. PANADES-BARRUETA 2021-01-23 22:33:19 +01:00 committed by GitHub
commit f8c9968105
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6 changed files with 57 additions and 70 deletions
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deriv_num
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7
el_nuc_el.irp.f
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@ -51,6 +51,9 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: cn, accu, accu2, daccu(1:4), daccu2(1:4)
factor_een_deriv_e(1:4,1:nelec) = factor_een_deriv_e_blas(1:4,1:nelec)
return
factor_een_deriv_e(1:4,1:nelec) = 0.0d0
do p = 2, ncord
@ -80,10 +83,10 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
rescale_een_e(i,j,k) * &
rescale_een_n(i,a,m+l)
daccu(1:4) = daccu(1:4) + &
rescale_een_e_deriv_e(1:4,j,i,k) * &
rescale_een_e_deriv_e_t(1:4,i,j,k) * &
rescale_een_n(i,a,m)
daccu2(1:4) = daccu2(1:4) + &
rescale_een_e_deriv_e(1:4,j,i,k) * &
rescale_een_e_deriv_e_t(1:4,i,j,k) * &
rescale_een_n(i,a,m+l)
enddo

103
el_nuc_el_blas.irp.f
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@ -1,16 +1,19 @@
BEGIN_PROVIDER [ double precision, factor_een_blas ]
&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
implicit none
BEGIN_DOC
! ElectronE-electron-nuclei contribution to Jastrow factor
!
! 4124.84239750000
! Dimensions 1-3 : dx, dy, dz
! Dimension 4 : d2x + d2y + d2z
END_DOC
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: cn(nnuc), accu
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}
do k=0,ncord-1
@ -20,6 +23,15 @@ BEGIN_PROVIDER [ double precision, factor_een_blas ]
tmp_c(1,1,0,k), size(tmp_c,1))
enddo
! dr_{ij}^k . R_{ja}^l -> dtmp_c_{ia}^{kl}
do k=0,ncord-1
call dgemm('N','N', 4*nelec, nnuc*(ncord+1), nelec, 1.d0, &
rescale_een_e_deriv_e(1,1,1,k), 4*size(rescale_een_e_deriv_e,2),&
rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, &
dtmp_c(1,1,1,0,k), 4*size(dtmp_c,2))
enddo
do p = 2, ncord
do k = 0, p - 1
m = p-k
@ -38,73 +50,30 @@ BEGIN_PROVIDER [ double precision, factor_een_blas ]
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)
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) + &
dtmp_c(1:4,j,a,n,k) * rescale_een_n(j,a,n+l) + &
dtmp_c(1:4,j,a,n+l,k) * rescale_een_n(j,a,n) + &
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) + (&
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)*2.d0
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) ]
implicit none
BEGIN_DOC
! Dimensions 1-3 : dx, dy, dz
! Dimension 4 : d2x + d2y + d2z
END_DOC
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: cn(nnuc), accu(4)
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_deriv_e_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
! dr_{ij}^k . R_{ja}^l -> dtmp_c_{ia}^{kl}
do k=0,ncord-1
call dgemm('N','N', 4*nelec, nnuc*(ncord+1), nelec, 1.d0, &
rescale_een_e_deriv_e(1,1,1,k), 4*size(rescale_een_e_deriv_e,2),&
rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, &
dtmp_c(1,1,1,0,k), 4*size(dtmp_c,2))
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
do i=1,nelec
accu(1:4) = rescale_een_n(i,a,n) * dtmp_c(1:4,i,a,n+l,k) &
+ rescale_een_n_deriv_e(1:4,i,a,n) * tmp_c(i,a,n+l,k)
factor_een_deriv_e_blas(1:4,i) = factor_een_deriv_e_blas(1:4,i) + accu(1:4) * cn(a)
enddo
enddo
n = n-1
enddo

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15
rescale.irp.f
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@ -279,6 +279,21 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:nco
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (4, nelec, nelec, 0:ncord)]
implicit none
BEGIN_DOC
! Transposed rescale_een_e_deriv_e
END_DOC
integer :: i,j,k,l
do l=0,ncord
do j=1,nelec
do i=1,nelec
rescale_een_e_deriv_e_t(1:4,j,i,l) = rescale_een_e_deriv_e(1:4,i,j,l)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)]
BEGIN_DOC