REFTRAJ with energy but no forces

cp2k · Dec 5, 2018 · d0b94cf · d0b94cf
1 parent 2171b89
commit d0b94cf
Show file tree

Hide file tree

Showing 4 changed files with 11 additions and 2 deletions.
diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F
@@ -92,7 +92,7 @@ SUBROUTINE read_dft_control(dft_control, dft_section)
       CHARACTER(len=default_path_length)                 :: basis_set_file_name, potential_file_name
       CHARACTER(LEN=default_string_length), &
          DIMENSION(:), POINTER                           :: tmpstringlist
-      INTEGER                                            :: excitations, i, irep, isize, method_id, &
+      INTEGER                                            :: excitations, irep, isize, method_id, &
                                                             nrep, xc_deriv_method_id
       LOGICAL                                            :: do_ot, do_rtp, explicit, is_present, &
                                                             l_param, not_SE, was_present

diff --git a/src/motion/input_cp2k_md.F b/src/motion/input_cp2k_md.F
@@ -571,6 +571,12 @@ SUBROUTINE create_reftraj_section(section)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
+      CALL keyword_create(keyword, name="eval_forces", &
+                          description="Evaluate the forces for each retrieved snapshot during a REFTRAJ run", &
+                          repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
       CALL create_msd_section(subsection)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)

diff --git a/src/motion/integrator.F b/src/motion/integrator.F
@@ -1621,7 +1621,7 @@ SUBROUTINE reftraj ( md_env)
     ! Task to perform on the reference trajectory
     ! Compute energy and forces
     ![NB] let reftraj work with force mixing which does not have consistent energies and forces
-    CALL force_env_calc_energy_force(force_env,eval_energy_forces=reftraj_env%info%eval_EF,&
+    CALL force_env_calc_energy_force(force_env,calc_force=reftraj_env%info%eval_forces,eval_energy_forces=reftraj_env%info%eval_EF,&
          require_consistent_energy_force=.FALSE.)
 
     ! Metadynamics

diff --git a/src/motion/reftraj_types.F b/src/motion/reftraj_types.F
@@ -37,6 +37,7 @@ MODULE reftraj_types
       INTEGER                                  :: last_snapshot
       INTEGER                                  :: stride
       LOGICAL                                  :: eval_ef
+      LOGICAL                                  :: eval_forces
       LOGICAL                                  :: variable_volume
       LOGICAL                                  :: msd
       TYPE(cp_parser_type), POINTER            :: traj_parser
@@ -116,6 +117,8 @@ SUBROUTINE create_reftraj(reftraj, reftraj_section, para_env)
       CALL section_vals_val_get(reftraj_section, "LAST_SNAPSHOT", i_val=reftraj%info%last_snapshot)
       CALL section_vals_val_get(reftraj_section, "STRIDE", i_val=reftraj%info%stride)
       CALL section_vals_val_get(reftraj_section, "EVAL_ENERGY_FORCES", l_val=reftraj%info%eval_ef)
+      CALL section_vals_val_get(reftraj_section, "EVAL_FORCES", l_val=reftraj%info%eval_forces)
+      IF(reftraj%info%eval_forces) reftraj%info%eval_ef = .TRUE. 
 
       CALL section_vals_val_get(reftraj_section, "MSD%_SECTION_PARAMETERS_", &
                                 l_val=reftraj%info%msd)