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Fixed integrals broken in 854b9177

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This commit is contained in:
Anthony Scemama 2025-03-21 23:36:07 +01:00
parent 06c788cf9c
commit 910cffee7a
3 changed files with 5 additions and 14 deletions
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2
external/ezfio vendored

@ -1 +1 @@
Subproject commit d02132ea79217c16fd24242e8f8b8a6c3ff68091
Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 43160c60d88d9f61fb97cc0b35477c8eb0df862b
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6

15
src/ao_two_e_ints/two_e_integrals.irp.f
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@ -649,20 +649,11 @@ double precision function general_primitive_integral(dim, &
! call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
if (ior(n_pt_tmp,n_Iz) >= 0) then
! Bottleneck here
if (ic > ib) then
do ib=0,n_pt_tmp
d1(ib:) = d1(ib:) + Iz_pol(:) * d_poly(ib)
enddo
else
do ib=0,n_pt_tmp
do ic = 0,n_Iz
d1(ic:) = d1(ic:) + Iz_pol(ic) * d_poly(:)
d1(ib+ic) = d1(ib+ic) + Iz_pol(ic) * d_poly(ib)
enddo
endif
! do ib=0,n_pt_tmp
! do ic = 0,n_Iz
! d1(ib+ic) = d1(ib+ic) + Iz_pol(ic) * d_poly(ib)
! enddo
! enddo
enddo
do n_pt_out = n_pt_tmp+n_Iz, 0, -1
if (d1(n_pt_out) /= 0.d0) exit