mirror of https://github.com/TREX-CoE/irpjast.git
105 lines
3.2 KiB
Fortran
105 lines
3.2 KiB
Fortran
BEGIN_PROVIDER [ double precision, tmp_c, (nelec_8,nnuc,0:ncord,0:ncord-1) ]
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&BEGIN_PROVIDER [ double precision, dtmp_c, (nelec_8,4,nnuc,0:ncord,0:ncord-1) ]
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implicit none
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BEGIN_DOC
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! Calculate the intermediate buffers
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! tmp_c:
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! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl}
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!
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! dtmp_c:
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! dr_{ij}^k . R_{ja}^l -> dtmp_c_{ia}^{kl}
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END_DOC
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integer :: k
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! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl}
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do k=0,ncord-1
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call dgemm('N','N', nelec, nnuc*(ncord+1), nelec, 1.d0, &
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rescale_een_e(1,1,k), size(rescale_een_e,1), &
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rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, &
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tmp_c(1,1,0,k), size(tmp_c,1))
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enddo
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! dr_{ij}^k . R_{ja}^l -> dtmp_c_{ia}^{kl}
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do k=0,ncord-1
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call dgemm('N','N', 4*nelec_8, nnuc*(ncord+1), nelec, 1.d0, &
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rescale_een_e_deriv_e(1,1,1,k), &
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size(rescale_een_e_deriv_e,1)*size(rescale_een_e_deriv_e,2), &
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rescale_een_n(1,1,0), &
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size(rescale_een_n,1), 0.d0, &
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dtmp_c(1,1,1,0,k), size(dtmp_c,1)*size(dtmp_c,2))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, factor_een_blas ]
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&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (nelec_8,4) ]
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implicit none
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BEGIN_DOC
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! Dimensions 1-3 : dx, dy, dz
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! Dimension 4 : d2x + d2y + d2z
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END_DOC
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integer :: i, j, a, p, k, l, lmax, m, n, ii
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double precision :: accu, cn, cn2
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! double precision,dimension(:),allocatable :: cn
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factor_een_blas = 0.0d0
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factor_een_deriv_e_blas(:,:) = 0.0d0
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do n = 1, dim_cord_vect
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l = lkpm_of_cindex(1,n)
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k = lkpm_of_cindex(2,n)
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p = lkpm_of_cindex(3,n)
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m = lkpm_of_cindex(4,n)
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do a = 1, nnuc
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cn = cord_vect_full(n, a)
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if (cn == 0.d0) cycle
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accu = 0.d0
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do j=1,nelec
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accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k)
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enddo
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factor_een_blas = factor_een_blas + accu * cn
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cn2 = cn+cn
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do ii=1,4
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do j=1,nelec
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factor_een_deriv_e_blas(j,ii) = factor_een_deriv_e_blas(j,ii) + (&
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tmp_c (j,a,m+l,k) *rescale_een_n_deriv_e(j,ii,a,m) + &
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dtmp_c(j,ii,a,m+l,k) * rescale_een_n(j,a,m) ) * cn
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enddo
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enddo
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do j=1,nelec
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factor_een_deriv_e_blas(j,4) = factor_een_deriv_e_blas(j,4) + (&
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dtmp_c(j,1,a,m+l,k) * rescale_een_n_deriv_e(j,1,a,m ) + &
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dtmp_c(j,2,a,m+l,k) * rescale_een_n_deriv_e(j,2,a,m ) + &
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dtmp_c(j,3,a,m+l,k) * rescale_een_n_deriv_e(j,3,a,m ) &
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)*cn2
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enddo
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do ii=1,4
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do j=1,nelec
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factor_een_deriv_e_blas(j,ii) = factor_een_deriv_e_blas(j,ii) + (&
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tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,ii,a,m+l) + &
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dtmp_c(j,ii,a,m,k) * rescale_een_n(j,a,m+l) ) * cn
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enddo
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enddo
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do j=1,nelec
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factor_een_deriv_e_blas(j,4) = factor_een_deriv_e_blas(j,4) + (&
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dtmp_c(j,1,a,m ,k) * rescale_een_n_deriv_e(j,1,a,m+l) + &
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dtmp_c(j,2,a,m ,k) * rescale_een_n_deriv_e(j,2,a,m+l) + &
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dtmp_c(j,3,a,m ,k) * rescale_een_n_deriv_e(j,3,a,m+l) &
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)*cn2
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enddo
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enddo
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enddo
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END_PROVIDER
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