mirror of
https://github.com/TREX-CoE/irpjast.git
synced 2024-08-25 06:31:46 +02:00
114 lines
3.1 KiB
Fortran
114 lines
3.1 KiB
Fortran
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) ]
|
|
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
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|