program dmc_dress implicit none BEGIN_DOC ! Program that extracts the lowest states of the Hamiltonian dressed by the QMC ! dressing vector stored in :option:`dmc_dressing dmc_delta_h` ! END_DOC read_wf = .True. touch read_wf call pre call routine ! call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) end subroutine pre implicit none double precision, allocatable :: left(:,:), right(:,:), tmp(:,:), res(:,:) allocate (left(1,1:N_det), right(1:N_det,1), tmp(1:N_det,1), res(1,1)) left(1,1:N_det) = psi_coef(1:N_det,1) right(1:N_det,1) = psi_coef(1:N_det,1) tmp(1:N_det,1:1) = matmul(h_matrix_dressed(1:N_det,1:N_det), right(1:N_det,1:1)) res(1:1,1:1) = matmul(left(1:1,1:N_det), tmp(1:N_det,1:1)) print *, 'E_in = ', res(1,1) print *, 'HPsi/c0 = ', tmp(1,1)/psi_coef(1,1) end subroutine routine implicit none psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1) print*,'N_det = ',N_det print *, 'E = ', ci_energy_dressed(1) + nuclear_repulsion SOFT_TOUCH psi_coef end