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More parallelism
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@ -10,29 +10,33 @@
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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, icount
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integer*8 :: gemms(2*ncord)
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integer :: k, l, m, icount
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integer*8 :: gemms(6*ncord*(ncord+1))
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icount = 0
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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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icount += 1
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call qmckl_dgemm('N','N', nelec, nnuc*(ncord+1), nelec, 1.d0, &
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do l=0,ncord
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icount += 1
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call qmckl_dgemm('N','N', nelec, nnuc, 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), gemms(icount))
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rescale_een_n(1,1,l), size(rescale_een_n,1), 0.d0, &
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tmp_c(1,1,l,k), size(tmp_c,1), gemms(icount))
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enddo
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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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icount += 1
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call qmckl_dgemm('N','N', 4*nelec_8, nnuc*(ncord+1), nelec, 1.d0, &
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do l=0,ncord
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icount += 1
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call qmckl_dgemm('N','N', nelec_8*4, nnuc, 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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rescale_een_n(1,1,l), &
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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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dtmp_c(1,1,1,l,k), size(dtmp_c,1)*size(dtmp_c,2), &
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gemms(icount))
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enddo
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enddo
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call qmckl_tasks_run(gemms, icount)
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