diff --git a/src/bitmask/bitmasks.irp.f b/src/bitmask/bitmasks.irp.f index e86d747d..469b27b0 100644 --- a/src/bitmask/bitmasks.irp.f +++ b/src/bitmask/bitmasks.irp.f @@ -78,23 +78,14 @@ BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)] END_DOC integer :: i,j,n integer :: occ(elec_alpha_num) - integer :: occb(elec_beta_num) HF_bitmask = 0_bit_kind - if (is_complex) then + !if (is_complex) then + if (.False.) then integer :: kpt,korb kpt=1 korb=1 - do i=1,elec_beta_num - occ(i) = korb + (kpt-1) * ao_num_per_kpt - occb(i) = korb + (kpt-1) * ao_num_per_kpt - kpt += 1 - if (kpt > kpt_num) then - kpt = 1 - korb += 1 - endif - enddo - do i=elec_beta_num+1,elec_alpha_num + do i=1,elec_alpha_num occ(i) = korb + (kpt-1) * ao_num_per_kpt kpt += 1 if (kpt > kpt_num) then @@ -109,7 +100,7 @@ BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)] endif call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int) ! elec_alpha_num <= elec_beta_num, so occ is already OK. - call list_to_bitstring( HF_bitmask(1,2), occb, elec_beta_num, N_int) + call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int) END_PROVIDER