From 3d64bcd83a261cd27fe45d79725cc0e6e0f71bd6 Mon Sep 17 00:00:00 2001 From: Manu Date: Mon, 20 Jul 2015 13:35:38 +0200 Subject: [PATCH] fixed bug in dressed_matrix --- plugins/MRCC_Utils/mrcc_utils.irp.f | 2 +- plugins/Psiref_Utils/psi_ref.irp.f | 36 ----------------------------- 2 files changed, 1 insertion(+), 37 deletions(-) delete mode 100644 plugins/Psiref_Utils/psi_ref.irp.f diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index d8ed5250..2226acb2 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -63,7 +63,7 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ] i =idx_ref(ii) h_matrix_dressed(i,i,istate) += delta_ii(ii,istate) do jj = 1, N_det_non_ref - j =idx_ref(jj) + j =idx_non_ref(jj) h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate) h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate) enddo diff --git a/plugins/Psiref_Utils/psi_ref.irp.f b/plugins/Psiref_Utils/psi_ref.irp.f deleted file mode 100644 index 852df2d3..00000000 --- a/plugins/Psiref_Utils/psi_ref.irp.f +++ /dev/null @@ -1,36 +0,0 @@ -use bitmasks - - BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ] -&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ] -&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ] -&BEGIN_PROVIDER [ integer, N_det_ref ] - implicit none - BEGIN_DOC - ! Reference wave function, defined as determinants with coefficients > 0.05 - ! idx_ref gives the indice of the ref determinant in psi_det. - END_DOC - integer :: i, k, l - logical :: good - N_det_ref = 0 - do i=1,N_det - good = .False. - do l = 1, N_states - psi_ref_coef(i,l) = 0.d0 - good = good.or.(dabs(psi_coef(i,l)) > 0.05d0) - enddo - if (good) then - N_det_ref = N_det_ref+1 - do k=1,N_int - psi_ref(k,1,N_det_ref) = psi_det(k,1,i) - psi_ref(k,2,N_det_ref) = psi_det(k,2,i) - enddo - idx_ref(N_det_ref) = i - do k=1,N_states - psi_ref_coef(N_det_ref,k) = psi_coef(i,k) - enddo - endif - enddo - call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference') - -END_PROVIDER -