From f0195d2f47bb85e1c89033188be8e53fffd89fa2 Mon Sep 17 00:00:00 2001 From: Ivan Carnimeo Date: Thu, 15 Feb 2018 16:47:45 +0100 Subject: [PATCH] default values changed for ACE and SCDM --- Modules/input_parameters.f90 | 2 +- PW/src/exx.f90 | 2 ++ PW/src/setup.f90 | 1 - 3 files changed, 3 insertions(+), 2 deletions(-) diff --git a/Modules/input_parameters.f90 b/Modules/input_parameters.f90 index f1c3109b9..54a737ca7 100644 --- a/Modules/input_parameters.f90 +++ b/Modules/input_parameters.f90 @@ -441,7 +441,7 @@ MODULE input_parameters REAL(DP) :: conv_thr_multi = 0.1_DP REAL(DP) :: ecutfock = -1.d0 ! variables used in Lin Lin's ACE and SCDM - REAL(DP) :: localization_thr = 0.0_dp, scdmden=0.10d0, scdmgrd=0.20d0 + REAL(DP) :: localization_thr = 0.0_dp, scdmden=1.0d0, scdmgrd=1.0d0 INTEGER :: n_proj = 0 LOGICAL :: scdm=.FALSE. LOGICAL :: ace=.TRUE. diff --git a/PW/src/exx.f90 b/PW/src/exx.f90 index ff02e5cbd..a0cdc6d01 100644 --- a/PW/src/exx.f90 +++ b/PW/src/exx.f90 @@ -976,6 +976,8 @@ MODULE exx ENDDO ENDDO + IF(nbndproj.eq.0) nbndproj = x_nbnd_occ + CALL divide ( inter_egrp_comm, x_nbnd_occ, ibnd_start, ibnd_end ) CALL init_index_over_band(inter_egrp_comm,nbnd,nbnd) diff --git a/PW/src/setup.f90 b/PW/src/setup.f90 index 0109c8289..2001f99d6 100644 --- a/PW/src/setup.f90 +++ b/PW/src/setup.f90 @@ -401,7 +401,6 @@ SUBROUTINE setup() ! ... set the max number of bands used in iterative diagonalization ! nbndx = nbnd - IF(nbndproj.eq.0) nbndproj = nbnd IF ( isolve == 0 ) nbndx = david * nbnd ! #if defined(__MPI)