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Davidson optimization
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@ -269,7 +269,7 @@ compute_singles=.True.
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kcol_prev=-1
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! Check if u has multiple zeros
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kk=0
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kk=1 ! Avoid division by zero
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do k=1,N_det
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umax = 0.d0
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do l=1,N_st
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@ -436,6 +436,7 @@ compute_singles=.True.
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if (k+kk > n_singles_a) exit
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l_a = singles_a(k+kk)
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ASSERT (l_a <= N_det)
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utl(:,kk+1) = u_t(:,l_a)
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enddo
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umax = 1.d0
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endif
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@ -537,6 +538,7 @@ compute_singles=.True.
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if (i+kk > n_singles_a) exit
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l_a = singles_a(i+kk)
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ASSERT (l_a <= N_det)
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utl(:,kk+1) = u_t(:,l_a)
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enddo
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umax = 1.d0
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endif
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@ -583,6 +585,7 @@ compute_singles=.True.
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if (i+kk > n_doubles) exit
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l_a = doubles(i+kk)
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ASSERT (l_a <= N_det)
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utl(:,kk+1) = u_t(:,l_a)
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enddo
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umax = 1.d0
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endif
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@ -673,6 +676,7 @@ compute_singles=.True.
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l_a = psi_bilinear_matrix_transp_order(l_b)
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ASSERT (l_b <= N_det)
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ASSERT (l_a <= N_det)
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utl(:,kk+1) = u_t(:,l_a)
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enddo
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umax = 1.d0
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endif
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@ -720,6 +724,7 @@ compute_singles=.True.
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l_a = psi_bilinear_matrix_transp_order(l_b)
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ASSERT (l_b <= N_det)
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ASSERT (l_a <= N_det)
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utl(:,kk+1) = u_t(:,l_a)
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enddo
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umax = 1.d0
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endif
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@ -99,9 +99,15 @@ double precision function get_two_e_integral(i,j,k,l,map)
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type(map_type), intent(inout) :: map
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real(integral_kind) :: tmp
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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if (banned_excitation(i,k) .or. banned_excitation(j,l)) then
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get_two_e_integral = 0.d0
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return
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if (use_banned_excitation) then
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if (banned_excitation(i,k)) then
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get_two_e_integral = 0.d0
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return
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endif
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if (banned_excitation(j,l)) then
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get_two_e_integral = 0.d0
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return
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endif
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endif
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ii = l-mo_integrals_cache_min
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ii = ior(ii, k-mo_integrals_cache_min)
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@ -282,17 +288,19 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
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end
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BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
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BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [ logical, use_banned_excitation ]
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implicit none
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use map_module
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BEGIN_DOC
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! If true, the excitation is banned in the selection. Useful with local MOs.
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END_DOC
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banned_excitation = .False.
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integer :: i,j
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integer :: i,j, icount
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integer(key_kind) :: idx
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double precision :: tmp
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! double precision :: buffer(mo_num)
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icount = 1 ! Avoid division by zero
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do j=1,mo_num
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do i=1,j-1
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call two_e_integrals_index(i,j,j,i,idx)
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@ -300,8 +308,14 @@ BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
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call map_get(mo_integrals_map,idx,tmp)
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banned_excitation(i,j) = dabs(tmp) < 1.d-14
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banned_excitation(j,i) = banned_excitation(i,j)
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if (banned_excitation(i,j)) icount = icount+1
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enddo
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enddo
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use_banned_excitation = (mo_num*mo_num) / icount <= 10
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if (use_banned_excitation) then
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print *, 'Using sparsity of exchange integrals'
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endif
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END_PROVIDER
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