From d8fd331cd62034bc60ecb3888d6976d4d50859dd Mon Sep 17 00:00:00 2001 From: ustcscgyer Date: Wed, 7 Aug 2013 15:16:16 +0000 Subject: [PATCH] ion_dynamics=langevin-smc is added to the allow list. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10428 c92efa57-630b-4861-b058-cf58834340f0 --- Modules/input_parameters.f90 | 5 +++-- PW/src/Makefile | 4 ++-- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/Modules/input_parameters.f90 b/Modules/input_parameters.f90 index 0f1d719a0..fa4954121 100644 --- a/Modules/input_parameters.f90 +++ b/Modules/input_parameters.f90 @@ -1002,9 +1002,10 @@ MODULE input_parameters CHARACTER(len=80) :: ion_dynamics = 'none' ! set how ions should be moved - CHARACTER(len=80) :: ion_dynamics_allowed(8) + CHARACTER(len=80) :: ion_dynamics_allowed(9) DATA ion_dynamics_allowed / 'none', 'sd', 'cg', 'langevin', & - 'damp', 'verlet', 'bfgs', 'beeman' / + 'damp', 'verlet', 'bfgs', 'beeman',& + 'langevin-smc' / REAL(DP) :: ion_radius(nsx) = 0.5_DP ! pseudo-atomic radius of the i-th atomic species diff --git a/PW/src/Makefile b/PW/src/Makefile index 0f13f504b..4b7e60f0a 100644 --- a/PW/src/Makefile +++ b/PW/src/Makefile @@ -3,7 +3,7 @@ include ../../make.sys # location of needed modules -MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules $(MOD_FLAG). +MODFLAGS= $(MOD_FLAG)../../Environ/src $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules $(MOD_FLAG). PWOBJS = \ pwscf.o @@ -230,7 +230,7 @@ wannier_clean.o \ wannier_occ.o \ wannier_enrg.o \ -QEMODS=../../Modules/libqemod.a +QEMODS=../../Environ/src/libenviron.a ../../Modules/libqemod.a TLDEPS=bindir mods libs liblapack libblas libenviron