From fba2fefb1943cff26ba7c18d1ee92448b8482b3a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 12 Jul 2023 18:33:18 +0200 Subject: [PATCH] Moved loop --- src/ccsd/ccsd_space_orb_sub_chol.irp.f | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/src/ccsd/ccsd_space_orb_sub_chol.irp.f b/src/ccsd/ccsd_space_orb_sub_chol.irp.f index 5969928a..fc5da8c0 100644 --- a/src/ccsd/ccsd_space_orb_sub_chol.irp.f +++ b/src/ccsd/ccsd_space_orb_sub_chol.irp.f @@ -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)) !$OMP DO 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 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, & 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, & cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, & tmp_cc2, cholesky_mo_num, &