From 7770e4df588168f339dba89b5396e7a9e50a26ed Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 7 Feb 2022 23:34:09 +0100 Subject: [PATCH] Fixing CSF --- src/csf/conversion.irp.f | 10 +++++----- src/utils/set_multiple_levels_omp.irp.f | 2 +- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/csf/conversion.irp.f b/src/csf/conversion.irp.f index f6f12ba9..1ab5ccaa 100644 --- a/src/csf/conversion.irp.f +++ b/src/csf/conversion.irp.f @@ -66,11 +66,11 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out) bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1)))) - if(iand(s,1) .EQ. 0) then - bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1)))) - else - bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1)))) - endif +! if(iand(s,1) .EQ. 0) then +! bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1)))) +! else +! bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1)))) +! endif ! perhaps blocking with CFGs of same seniority ! can be more efficient diff --git a/src/utils/set_multiple_levels_omp.irp.f b/src/utils/set_multiple_levels_omp.irp.f index b4764e4a..572a13f4 100644 --- a/src/utils/set_multiple_levels_omp.irp.f +++ b/src/utils/set_multiple_levels_omp.irp.f @@ -8,7 +8,7 @@ subroutine set_multiple_levels_omp(activate) logical, intent(in) :: activate if (activate) then - call omp_set_max_active_levels(5) + call omp_set_max_active_levels(3) IRP_IF SET_NESTED call omp_set_nested(.True.)