PINT: Pretty imag. time striding + comments

cp2k · Sep 3, 2019 · d83ef15 · d83ef15
1 parent 2e6ac99
commit d83ef15
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Showing 2 changed files with 7 additions and 6 deletions.
diff --git a/src/motion/helium_interactions.F b/src/motion/helium_interactions.F
@@ -296,6 +296,8 @@ END FUNCTION helium_total_inter_action
 !> \param helium_r_opt       explicit helium bead coordinates (optional)
 !> \param energy             calculated energy
 !> \param force              calculated force (if requested)
+!> \par History
+!>         2019-09 Added multiple-time striding in imag. time [cschran]
 !> \author Lukasz Walewski
 ! **************************************************************************************************
    SUBROUTINE helium_bead_solute_e_f(pint_env, helium, helium_part_index, &
@@ -363,11 +365,10 @@ SUBROUTINE helium_bead_solute_e_f(pint_env, helium, helium_part_index, &
 
       ! Account for Imaginary time striding in forces:
       IF (PRESENT(force)) THEN
-         stride = 1
          IF (hbeads < pint_env%p) THEN
             stride = pint_env%p/hbeads
+            force = force*REAL(stride, dp)
          END IF
-         force = force*REAL(stride,dp)
       END IF
 
       RETURN

diff --git a/src/motion/helium_methods.F b/src/motion/helium_methods.F
@@ -635,18 +635,18 @@ SUBROUTINE helium_create(helium_env, input, solute)
             IF (helium_env(k)%helium%solute_present) THEN
                IF (helium_env(k)%helium%solute_beads > helium_env(k)%helium%beads) THEN
                   ! Imaginary time striding for solute:
-                  helium_env(k)%helium%bead_ratio = helium_env(k)%helium%solute_beads/&
-                     helium_env(k)%helium%beads
+                  helium_env(k)%helium%bead_ratio = helium_env(k)%helium%solute_beads/ &
+                                                    helium_env(k)%helium%beads
                   ! check if bead numbers are commensurate:
                   i = helium_env(k)%helium%bead_ratio*helium_env(k)%helium%beads-helium_env(k)%helium%solute_beads
                   IF (i /= 0) THEN
                      msg_str = "Adjust number of solute beads to multiple of solvent beads."
                      CPABORT(msg_str)
                   END IF
                   msg_str = "Using multiple-time stepping in imaginary time for solute to couple "// &
-                     "to fewer solvent beads. Warning: Avoid too large coupling factors."
+                            "to fewer solvent beads. Warning: Avoid too large coupling factors."
                   CPWARN(msg_str)
-               ELSE IF  (helium_env(k)%helium%solute_beads < helium_env(k)%helium%beads)
+               ELSE IF (helium_env(k)%helium%solute_beads < helium_env(k)%helium%beads) THEN
                   msg_str = "Solute beads < solvent beads: Not supported."
                   CPABORT(msg_str)
                END IF