diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index dbbf11f5..00e1893f 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -136,7 +136,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, do j=comb_teeth,1,-1 myVal += pt2_detail(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step sumabove(j) += myVal - sum2above(j) += myVal**2 + sum2above(j) += myVal*myVal Nabove(j) += 1 end do end do mainLoop diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index 964c4ed8..6fe201ff 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -554,16 +554,15 @@ END_PROVIDER &BEGIN_PROVIDER [ integer, n_core_orb] implicit none BEGIN_DOC - ! Core orbitals bitmask + ! Core + deleted orbitals bitmask END_DOC integer :: i,j n_core_orb = 0 do i = 1, N_int - core_bitmask(i,1) = xor(full_ijkl_bitmask(i),ior(reunion_of_cas_inact_bitmask(i,1),virt_bitmask(i,1))) - core_bitmask(i,2) = xor(full_ijkl_bitmask(i),ior(reunion_of_cas_inact_bitmask(i,2),virt_bitmask(i,1))) + core_bitmask(i,1) = xor(HF_bitmask(i,1),ior(reunion_of_cas_inact_bitmask(i,1),virt_bitmask(i,1))) + core_bitmask(i,2) = xor(HF_bitmask(i,2),ior(reunion_of_cas_inact_bitmask(i,2),virt_bitmask(i,1))) n_core_orb += popcnt(core_bitmask(i,1)) enddo - print*,'n_core_orb = ',n_core_orb END_PROVIDER