From 47b41fd82d9b40c2fd57a9e04caf3b2263e03564 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 31 Jul 2021 01:17:07 +0200 Subject: [PATCH] Dressing OK --- devel/dmc_dress/dmc_dress.irp.f | 5 +++-- devel/dmc_dress/dressing_vector.irp.f | 10 +++++++--- 2 files changed, 10 insertions(+), 5 deletions(-) diff --git a/devel/dmc_dress/dmc_dress.irp.f b/devel/dmc_dress/dmc_dress.irp.f index 07e1aa4..4302499 100644 --- a/devel/dmc_dress/dmc_dress.irp.f +++ b/devel/dmc_dress/dmc_dress.irp.f @@ -1,4 +1,4 @@ -program diagonalize_h +program dmc_dress implicit none BEGIN_DOC ! Program that extracts the lowest states of the Hamiltonian dressed by the QMC @@ -9,7 +9,7 @@ program diagonalize_h 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) +! call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) end subroutine pre @@ -22,6 +22,7 @@ subroutine pre 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 diff --git a/devel/dmc_dress/dressing_vector.irp.f b/devel/dmc_dress/dressing_vector.irp.f index c6db764..b6f8641 100644 --- a/devel/dmc_dress/dressing_vector.irp.f +++ b/devel/dmc_dress/dressing_vector.irp.f @@ -14,10 +14,14 @@ l = dressed_column_idx(1) do j = 1, n_det - dressing_column_h(j,1) = dmc_delta_h(j) - dressing_column_h(l,1) -= psi_coef(j,1) * dmc_delta_h(j) /psi_coef(l,1) + if (j == l) cycle + dressing_column_h(j,1) = dmc_delta_h(j) + dressing_column_h(l,1) -= psi_coef(j,1) * dmc_delta_h(j) / psi_coef(l,1) enddo - dressing_column_h(l,1) = dressing_column_h(l,1) * 0.5d0 + dressing_column_h(l,1) += dmc_delta_h(l) + dressing_column_h(l,1) *= 0.5d0 + + print *, 'COUCOU XXX' END_PROVIDER