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Moved loop

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This commit is contained in:
Anthony Scemama 2023-07-12 18:33:18 +02:00
parent d4574f24d9
commit fba2fefb19
1 changed files with 7 additions and 6 deletions
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13
src/ccsd/ccsd_space_orb_sub_chol.irp.f
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@ -501,6 +501,13 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV), tmp_cc2(cholesky_mo_num,nV)) allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV), tmp_cc2(cholesky_mo_num,nV))
!$OMP DO !$OMP DO
do gam = 1, nV do gam = 1, nV
do a=1,nV
do k=1,cholesky_mo_num
tmp_cc2(k,a) = cc_space_v_vv_chol(k,a,gam) - tmp_cc(k,a,gam)
enddo
enddo
do iblock = 1, nV, block_size do iblock = 1, nV, block_size
call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, & call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, &
@ -508,12 +515,6 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, & cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, &
0.d0, tmpB1, nV*block_size) 0.d0, tmpB1, nV*block_size)
do a=1,nV
do k=1,cholesky_mo_num
tmp_cc2(k,a) = cc_space_v_vv_chol(k,a,gam) - tmp_cc(k,a,gam)
enddo
enddo
call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, 1.d0, & call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, 1.d0, &
cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, & cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, &
tmp_cc2, cholesky_mo_num, & tmp_cc2, cholesky_mo_num, &