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provider for off-diagonal selection weights
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@ -144,6 +144,18 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, selection_weight_mat, (N_states,N_states) ]
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implicit none
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BEGIN_DOC
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! Weights used in the selection criterion
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END_DOC
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integer :: istate,jstate
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do jstate=1,N_states
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do istate=1,N_states
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selection_weight_mat(istate,jstate) = dsqrt(selection_weight(istate)*selection_weight(jstate))
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enddo
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enddo
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END_PROVIDER
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subroutine get_mask_phase(det1, pm, Nint)
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use bitmasks
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@ -2111,12 +2123,12 @@ subroutine fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned
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! double precision, allocatable :: values(:)
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! integer, allocatable :: keys(:,:)
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! integer :: nkeys
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double precision :: s_weight(n_states,n_states)
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do jstate=1,n_states
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do istate=1,n_states
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s_weight(istate,jstate) = dsqrt(selection_weight(istate)*selection_weight(jstate))
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enddo
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enddo
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!double precision :: s_weight(n_states,n_states)
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!do jstate=1,n_states
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! do istate=1,n_states
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! s_weight(istate,jstate) = dsqrt(selection_weight(istate)*selection_weight(jstate))
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! enddo
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!enddo
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if(sp == 3) then
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s1 = 1
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@ -2254,26 +2266,26 @@ subroutine fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned
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!TODO: check off-diagonals
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case(5)
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! Variance selection
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w = w - cdabs(alpha_h_psi * alpha_h_psi) * s_weight(istate,istate)
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w = w - cdabs(alpha_h_psi * alpha_h_psi) * selection_weight_mat(istate,istate)
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do jstate=1,n_states
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if (istate == jstate) cycle
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w = w + cdabs(alpha_h_psi * mat(jstate,p1,p2)) * s_weight(istate,jstate)
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w = w + cdabs(alpha_h_psi * mat(jstate,p1,p2)) * selection_weight_mat(istate,jstate)
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enddo
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case(6)
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w = w - cdabs(coef(istate) * coef(istate)) * s_weight(istate,istate)
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w = w - cdabs(coef(istate) * coef(istate)) * selection_weight_mat(istate,istate)
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do jstate=1,n_states
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if (istate == jstate) cycle
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w = w + cdabs(coef(istate)*coef(jstate)) * s_weight(istate,jstate)
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w = w + cdabs(coef(istate)*coef(jstate)) * selection_weight_mat(istate,jstate)
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enddo
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case default
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! Energy selection
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w = w + e_pert(istate) * s_weight(istate,istate)
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w = w + e_pert(istate) * selection_weight_mat(istate,istate)
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do jstate=1,n_states
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if (istate == jstate) cycle
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!TODO: why dabs?
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w = w - dabs(x(istate))*x(jstate) * s_weight(istate,jstate)
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w = w - dabs(x(istate))*x(jstate) * selection_weight_mat(istate,jstate)
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enddo
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end select
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