From 8854eeb457815eff207fdab263ff80a189fbe9ce Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 16 Oct 2017 22:41:40 +0200 Subject: [PATCH] Fixed four-idx --- src/FourIdx/four_index_block.irp.f | 25 ++++++++++++------------- tests/bats/fci.bats | 2 +- 2 files changed, 13 insertions(+), 14 deletions(-) diff --git a/src/FourIdx/four_index_block.irp.f b/src/FourIdx/four_index_block.irp.f index 830e41da..d5929b51 100644 --- a/src/FourIdx/four_index_block.irp.f +++ b/src/FourIdx/four_index_block.irp.f @@ -145,7 +145,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, & !$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, & !$OMP map_c,matrix_B,l_pointer) & !$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, & - !$OMP a,b,c,d,tmp,T2d,V2d,ii) + !$OMP a,b,c,d,tmp,T2d,V2d,ii,p,q) allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) ) allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) ) @@ -240,31 +240,30 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, & enddo idx = 0_8 + + integer :: p, q do b=b_start,d + q = b+ishft(d*d-d,-1) do c=c_start,c_end + p = a_start+ishft(c*c-c,-1) do a=a_start,min(b,c) - if (a==b) cycle if (dabs(U(a,c,b)) < 1.d-15) then cycle endif + if ((a==b).and.(p>q)) cycle + p = p+1 idx = idx+1_8 call bielec_integrals_index(a,b,c,d,key(idx)) +!print *, int(key(idx),4), int(a,2),int(b,2),int(c,2),int(d,2), p, q value(idx) = U(a,c,b) enddo enddo enddo - do b=b_start,d - a=b - do c=c_start,d - if (dabs(U(a,c,b)) < 1.d-15) then - cycle - endif - idx = idx+1_8 - call bielec_integrals_index(a,b,c,d,key(idx)) - value(idx) = U(a,c,b) - enddo - enddo + + + + !$OMP CRITICAL call map_update(map_c, key, value, idx,1.d-15) diff --git a/tests/bats/fci.bats b/tests/bats/fci.bats index 447133ec..7a7bb09f 100644 --- a/tests/bats/fci.bats +++ b/tests/bats/fci.bats @@ -42,7 +42,7 @@ function run_FCI_ZMQ() { qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]" } @test "FCI H2O cc-pVDZ" { - run_FCI h2o.ezfio 2000 -76.125246738693903 -76.1258130146102 + run_FCI h2o.ezfio 2000 -76.1253757275131 -76.1258128174355 }