From 0b3e06d6eabee0a24bdd217ba03cdb6b830131d7 Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Mon, 31 May 2021 15:02:15 +0200 Subject: [PATCH] befor fixing DGG --- src/det.irp.f | 13 ++++++++----- src/ezfio_interface.irp.f | 3 +++ 2 files changed, 11 insertions(+), 5 deletions(-) diff --git a/src/det.irp.f b/src/det.irp.f index 5be8df9..d38b40a 100644 --- a/src/det.irp.f +++ b/src/det.irp.f @@ -1761,11 +1761,14 @@ END_PROVIDER ! truncated SVD END_DOC integer :: l - do l = 1, n_svd_coefs - psi_svd_coefs(l,1) = psi_svd_coefs_unique(l,1) - psi_svd_alpha(:,l,1) = psi_svd_alpha_unique(:,l,1) - psi_svd_beta (:,l,1) = psi_svd_beta_unique (:,l,1) - enddo + !do l = 1, n_svd_coefs + ! psi_svd_coefs(l,1) = psi_svd_coefs_unique(l,1) + ! psi_svd_alpha(:,l,1) = psi_svd_alpha_unique(:,l,1) + ! psi_svd_beta (:,l,1) = psi_svd_beta_unique (:,l,1) + !enddo + call get_spindeterminants_psi_svd_coefs(psi_svd_coefs) + call get_spindeterminants_psi_svd_alpha(psi_svd_alpha) + call get_spindeterminants_psi_svd_beta (psi_svd_beta ) END_PROVIDER diff --git a/src/ezfio_interface.irp.f b/src/ezfio_interface.irp.f index 1554043..f745243 100644 --- a/src/ezfio_interface.irp.f +++ b/src/ezfio_interface.irp.f @@ -55,6 +55,9 @@ data = [ \ ("spindeterminants_psi_svd_alpha_unique", "double precision", "(det_alpha_num,n_svd_coefs_unique,n_states)"), ("spindeterminants_psi_svd_beta_unique" , "double precision", "(det_beta_num,n_svd_coefs_unique,n_states)"), ("spindeterminants_psi_svd_coefs_unique", "double precision", "(n_svd_coefs_unique,n_states)"), +("spindeterminants_psi_svd_alpha", "double precision", "(det_alpha_num,n_svd_coefs,n_states)"), +("spindeterminants_psi_svd_beta" , "double precision", "(det_beta_num,n_svd_coefs,n_states)"), +("spindeterminants_psi_svd_coefs", "double precision", "(n_svd_coefs,n_states)"), ("spindeterminants_psi_svd_alpha_numselected" , "integer", "(n_svd_selected,n_states)"), ("spindeterminants_psi_svd_beta_numselected" , "integer", "(n_svd_selected,n_states)"), ("spindeterminants_psi_svd_alpha_numtoselect" , "integer", "(n_svd_toselect,n_states)"),