TREX/irpjast
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moved BLAS to a provider.

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This commit is contained in:
vijay gopal chilkuri 2021-03-08 22:01:33 +01:00
parent b22bd73b29
commit 4b26e01de9
1 changed files with 28 additions and 18 deletions
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46
el_nuc_el_blas.irp.f
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@ -1,22 +1,15 @@
BEGIN_PROVIDER [ double precision, factor_een_blas ]
&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
BEGIN_PROVIDER [ double precision, tmp_c, (nelec,nnuc,0:ncord,0:ncord-1) ]
&BEGIN_PROVIDER [ double precision, dtmp_c, (4, nelec,nnuc,0:ncord,0:ncord-1) ]
implicit none
BEGIN_DOC
! Dimensions 1-3 : dx, dy, dz
! Dimension 4 : d2x + d2y + d2z
! Calculate the intermediate buffers
! tmp_c:
! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl}
!
! dtmp_c:
! dr_{ij}^k . R_{ja}^l -> dtmp_c_{ia}^{kl}
END_DOC
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: accu
double precision,dimension(:),allocatable :: cn
double precision,dimension(:,:,:,:),allocatable :: tmp_c
double precision,dimension(:,:,:,:,:),allocatable :: dtmp_c
allocate(cn(ncord))
allocate(tmp_c(nelec,nnuc,0:ncord,0:ncord-1))
allocate(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
integer :: k
! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl}
do k=0,ncord-1
@ -35,6 +28,25 @@
enddo
END_PROVIDER
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
! Dimension 4 : d2x + d2y + d2z
END_DOC
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: accu
double precision,dimension(:),allocatable :: cn
allocate(cn(ncord))
factor_een_blas = 0.0d0
factor_een_deriv_e_blas(1:4,1:nelec) = 0.0d0
do n = 1, dim_cord_vect
l = lkpm_of_cindex(1,n)
@ -75,6 +87,4 @@
enddo
deallocate(cn)
deallocate(tmp_c)
deallocate(dtmp_c)
END_PROVIDER