From aa6d4c23a519202982a2ab7452e328b5c50ffbea Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Sun, 3 Jan 2016 10:07:03 +0100 Subject: [PATCH] cleaning --- plugins/Perturbation/perturbation.template.f | 14 -------------- src/Determinants/H_apply.template.f | 6 +----- 2 files changed, 1 insertion(+), 19 deletions(-) diff --git a/plugins/Perturbation/perturbation.template.f b/plugins/Perturbation/perturbation.template.f index e490ce07..2298a10f 100644 --- a/plugins/Perturbation/perturbation.template.f +++ b/plugins/Perturbation/perturbation.template.f @@ -71,12 +71,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c N_microlist_gen(0:mo_tot_num*2) ) if(key_mask(1,1) /= 0) then -! ptr_microlist(0) = 1 -! ptr_microlist_gen(0) = 1 -! do i=1,mo_tot_num*2+1 -! ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1) -! ptr_microlist_gen(i) = ptr_microlist_gen(i-1) + N_microlist_gen(i-1) -! end do call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) call create_microlist(minilist_gen, N_minilist_gen, key_mask, microlist_gen, idx_microlist_gen, N_microlist_gen,ptr_microlist_gen,Nint) @@ -127,14 +121,8 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c if(N_microlist(smallerlist) > 0) then microlist_zero(:,:,ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = microlist(:,:,ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1) idx_microlist_zero(ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = idx_microlist(ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1) - !idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist)) = idx_microlist(1:N_microlist(smallerlist)) ! call merdge(microlist(:,:,:,smallerlist), idx_microlist(:,smallerlist), N_microlist(smallerlist), microlist(:,:,:,0), idx_microlist(:,0), N_microlist(0)) end if - !if (N_minilist > 23 .and. N_minilist < 500) print *, "***************", N_det_selectors, N_minilist, N_microlist(0), N_microlist(smallerlist), buffer_size -! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & -! c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist)) -! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & -! c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist(:,:,:,0),idx_microlist(:,0),N_microlist(smallerlist)+N_microlist(0)) call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist_zero(:,:,:),idx_microlist_zero(:),N_microlist(smallerlist)+N_microlist(0)) else @@ -146,8 +134,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) end if - !det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ; - ! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & ! c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) diff --git a/src/Determinants/H_apply.template.f b/src/Determinants/H_apply.template.f index d9131936..7a92ca20 100644 --- a/src/Determinants/H_apply.template.f +++ b/src/Determinants/H_apply.template.f @@ -105,7 +105,7 @@ subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, integer(bit_kind) :: miniList(N_int, 2, N_det) integer :: n_minilist, n_alpha, n_beta, deg(2), i, ni $declarations - integer(bit_kind), parameter :: one = 1_8 + integer(bit_kind), parameter :: one = 1_bit_kind p1_mask(:,:) = 0_bit_kind p2_mask(:,:) = 0_bit_kind @@ -117,10 +117,6 @@ subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= ishft(one,iand(fh1-1,bit_kind_size-1)) key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= ishft(one,iand(fh2-1,bit_kind_size-1)) -! if(popcnt(key_mask(1,1)) + popcnt(key_mask(1,2)) + popcnt(key_mask(2,1)) + popcnt(key_mask(2,2)) /= 30) then -! print *, "wtf" -! print *, fh1, fh2, fs1, fs2 -! end if call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) end subroutine