From b7fd9bb1013cb960acd4194abbb0d67910fa74bb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 31 Jul 2015 18:53:43 +0200 Subject: [PATCH] threshold in mo_pseudo_grid for QMC --- plugins/QmcChem/README.rst | 2 +- plugins/QmcChem/pot_ao_pseudo_ints.irp.f | 10 ++++++++-- src/Determinants/.gitignore | 1 - 3 files changed, 9 insertions(+), 4 deletions(-) diff --git a/plugins/QmcChem/README.rst b/plugins/QmcChem/README.rst index 8debf80c..0c5e452f 100644 --- a/plugins/QmcChem/README.rst +++ b/plugins/QmcChem/README.rst @@ -26,7 +26,7 @@ Documentation Undocumented -`test_pseudo_grid_ao `_ +`test_pseudo_grid_ao `_ Undocumented diff --git a/plugins/QmcChem/pot_ao_pseudo_ints.irp.f b/plugins/QmcChem/pot_ao_pseudo_ints.irp.f index 9ab4ac63..bc45f256 100644 --- a/plugins/QmcChem/pot_ao_pseudo_ints.irp.f +++ b/plugins/QmcChem/pot_ao_pseudo_ints.irp.f @@ -88,8 +88,14 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l do k=1,nucl_num do l=0,pseudo_lmax do m=-l,l - do j=1,mo_tot_num - do i=1,ao_num + do i=1,ao_num + do j=1,mo_tot_num + if (dabs(ao_pseudo_grid(i,m,l,k,n)) < 1.e-12) then + cycle + endif + if (dabs(mo_coef(i,j)) < 1.e-8) then + cycle + endif mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + & ao_pseudo_grid(i,m,l,k,n) * mo_coef(i,j) enddo diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore index 516d3a70..b11c7f14 100644 --- a/src/Determinants/.gitignore +++ b/src/Determinants/.gitignore @@ -15,7 +15,6 @@ Makefile.depend Nuclei Pseudo Utils -det_svd ezfio_interface.irp.f guess_doublet guess_singlet