Pint: Fixed position init for centroid constraints + adjusted regtest…

… values
cp2k · Aug 23, 2019 · 7153351 · 7153351
1 parent 5ffd82a
commit 7153351
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Showing 2 changed files with 8 additions and 5 deletions.
diff --git a/src/motion/pint_methods.F b/src/motion/pint_methods.F
@@ -1497,7 +1497,7 @@ SUBROUTINE pint_init_v(pint_env)
             factor = SQRT(REAL(pint_env%p, dp))
          ELSE
             ! lowest NM is centroid
-            factor = 1
+            factor = 1.0_dp
          END IF
 
          IF (pint_env%logger%para_env%ionode) THEN
@@ -2002,7 +2002,7 @@ SUBROUTINE pint_step(pint_env, helium_env)
             ! Multiply with 1/SQRT(n_beads) due to normal mode transformation in RPMD
             factor = SQRT(REAL(pint_env%p, dp))
          ELSE
-            factor = 1
+            factor = 1.0_dp
          END IF
 
          CALL getold(gci, local_molecules, molecule_set, &
@@ -2224,9 +2224,11 @@ SUBROUTINE pint_step(pint_env, helium_env)
                ! Apply centroid constraints (RATTLE)
                IF (pint_env%simpar%constraint) THEN
                   IF (pint_env%logger%para_env%ionode) THEN
+                     ! Reset particle r, due to force calc:
                      DO i = 1, nparticle
                         DO j = 1, 3
                            vel(j, i) = pint_env%uv(1, j+(i-1)*3)
+                           particle_set(i)%r(j) = pint_env%ux(1, j+(i-1)*3)
                         END DO
                      END DO
 
@@ -2429,12 +2431,13 @@ SUBROUTINE pint_step(pint_env, helium_env)
          IF (pint_env%simpar%constraint) THEN
             IF (pint_env%logger%para_env%ionode) THEN
                ! Transform positions and velocities to Cartesian coordinates:
+               ! Reset particle r, due to force calc:
                DO i = 1, nparticle
                   DO j = 1, 3
                      vel(j, i) = pint_env%uv(1, j+(i-1)*3)/factor
+                     particle_set(i)%r(j) = pint_env%ux(1, j+(i-1)*3)/factor
                   END DO
                END DO
-
                CALL rattle_control(gci, local_molecules, &
                                    molecule_set, molecule_kind_set, &
                                    particle_set, vel, dti, &

diff --git a/tests/Pimd/regtest-1/TEST_FILES b/tests/Pimd/regtest-1/TEST_FILES
@@ -8,8 +8,8 @@ h2o_pint_qs_nose.inp                                   9    1.0E-14            -
 h2o_pint_qs_nose_restart.inp                           9      2e-09              -17.1295368929579
 h2o_pint_exact_harm.inp                                9      3e-14        2.8542777100474888E-003
 h2o_pint_rpmd.inp                                      9      2e-14        1.1503487725277912E-002
-h2o_pint_constraints_nose.inp                          9      2e-14        9.7527459873828996E-003
-h2o_pint_constraints_exact.inp                         9      2e-14        2.8127782657626638E-003
+h2o_pint_constraints_nose.inp                          9      2e-14        9.7527488124538198E-003
+h2o_pint_constraints_exact.inp                         9      2e-14        2.8127812079331727E-003
 he32_only.inp                                         40      2e-14       -6.8432379611995943E-005
 he32_only_restart.inp                                 40      2e-14       -6.9355037438372283E-005
 water-in-helium.inp                                    9      7e-14        1.0717546824070511E-003