From 97c6afda396c536a4688b8bed6a6d30560dde582 Mon Sep 17 00:00:00 2001 From: eginer Date: Sat, 22 Oct 2022 23:00:06 +0200 Subject: [PATCH] changed the davidson non sym keyword --- src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f | 8 ++++---- src/tc_keywords/j1b_pen.irp.f | 2 +- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f b/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f index cc689391..1bed60fe 100644 --- a/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f +++ b/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f @@ -128,10 +128,10 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N if(itermax > 4) then itermax = itermax - 1 - else if (m==1.and.disk_based_davidson) then - m = 0 - disk_based = .True. - itermax = 6 +! else if (m==1.and.disk_based_davidson) then +! m = 0 +! disk_based = .True. +! itermax = 6 else nproc_target = nproc_target - 1 endif diff --git a/src/tc_keywords/j1b_pen.irp.f b/src/tc_keywords/j1b_pen.irp.f index faf8ffde..207a9134 100644 --- a/src/tc_keywords/j1b_pen.irp.f +++ b/src/tc_keywords/j1b_pen.irp.f @@ -47,7 +47,7 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ] integer :: i do i = 1, nucl_num - j1b_pen(i) = 1.d0 + j1b_pen(i) = 100.d0 enddo endif