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Merge branch 'dev-stable-tc-scf' into dev-stable

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Anthony Scemama 2023-06-15 09:24:48 +02:00 committed by GitHub
commit 09c2b420c9
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3 changed files with 47 additions and 4 deletions
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48
src/bi_ort_ints/bi_ort_ints.irp.f
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@ -87,7 +87,6 @@ subroutine test_5idx
! if (dabs(three_e_5_idx_direct_bi_ort(m,l,j,k,i) - three_e_5_idx_exch12_bi_ort(m,l,i,k,j)) > 1.d-10) then ! if (dabs(three_e_5_idx_direct_bi_ort(m,l,j,k,i) - three_e_5_idx_exch12_bi_ort(m,l,i,k,j)) > 1.d-10) then
! stop ! stop
! endif ! endif
new = three_e_5_idx_direct_bi_ort(m,l,j,k,i) new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i) ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref) contrib = dabs(new - ref)
@ -117,6 +116,51 @@ subroutine test_5idx
! accu += contrib ! accu += contrib
! if(contrib .gt. 1.d-10)then ! if(contrib .gt. 1.d-10)then
! print*,'cycle1' ! print*,'cycle1'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle2'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch23'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch13'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle1'
! print*,i,k,j,l,m ! print*,i,k,j,l,m
! print*,ref,new,contrib ! print*,ref,new,contrib
! stop ! stop
@ -154,7 +198,7 @@ subroutine test_5idx
! print*,ref,new,contrib ! print*,ref,new,contrib
! stop ! stop
! endif ! endif
!
enddo enddo
enddo enddo
enddo enddo

2
src/bi_ort_ints/three_body_ijmkl.irp.f
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@ -65,7 +65,7 @@ end
tmp_mat = 0.d0 tmp_mat = 0.d0
call print_memory_usage call print_memory_usage
!
do m = 1, mo_num do m = 1, mo_num
allocate(grad_mli(n_points_final_grid,mo_num)) allocate(grad_mli(n_points_final_grid,mo_num))

1
src/tc_bi_ortho/slater_tc_opt.irp.f
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@ -1,4 +1,3 @@
! --- ! ---
subroutine provide_all_three_ints_bi_ortho() subroutine provide_all_three_ints_bi_ortho()