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Fixed computation of conserved quantity and primitive estimator of th…

…e average energy in pint runs (subroutine pint_calc_energy in motion/pint_methods).
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fbrieuc authored and hforbert committed Apr 29, 2019
1 parent a354d49 commit 1f51e7ad3598ac5344b07cdc943a06ec9b29fad6
Showing with 14 additions and 9 deletions.
  1. +7 −2 src/motion/pint_methods.F
  2. +1 −1 tests/Pimd/regtest-1/TEST_FILES
  3. +6 −6 tests/Pimd/regtest-2/TEST_FILES
@@ -2020,9 +2020,14 @@ SUBROUTINE pint_calc_energy(pint_env)
CHARACTER(len=*), PARAMETER :: routineN = 'pint_calc_energy', &
routineP = moduleN//':'//routineN

REAL(KIND=dp) :: e_h

CALL pint_calc_e_kin_beads_u(pint_env)
CALL pint_calc_e_vir(pint_env)

CALL pint_calc_uf_h(pint_env, e_h)
pint_env%e_pot_h = e_h

SELECT CASE (pint_env%pimd_thermostat)
CASE (thermostat_nose)
CALL pint_calc_nh_energy(pint_env)
@@ -2037,8 +2042,8 @@ SUBROUTINE pint_calc_energy(pint_env)
END SELECT

pint_env%energy(e_kin_thermo_id) = &
0.5_dp*REAL(pint_env%p, dp)*REAL(pint_env%ndim, dp)*pint_env%kT- &
pint_env%e_pot_h
(0.5_dp*REAL(pint_env%p, dp)*REAL(pint_env%ndim, dp)*pint_env%kT- &
pint_env%e_pot_h)*pint_env%propagator%temp_sim2phys

pint_env%energy(e_potential_id) = SUM(pint_env%e_pot_bead)

@@ -6,7 +6,7 @@ h2o_pint_fist_nose_restart.inp 9 2e-14 1.072
h2o_pint_qs_nve.inp 9 1.0E-14 -17.137404051108664
h2o_pint_qs_nose.inp 9 1.0E-14 -17.129537082523932
h2o_pint_qs_nose_restart.inp 9 2e-09 -17.1295368929579
h2o_pint_exact_harm.inp 9 3e-14 2.8526159182178153E-003
h2o_pint_exact_harm.inp 9 3e-14 2.8542777100474888E-003
h2o_pint_rpmd.inp 9 2e-14 1.1503487725277912E-002
he32_only.inp 40 2e-14 -6.8432379611995943E-005
he32_only_restart.inp 40 2e-14 -6.9355037438372283E-005
@@ -5,14 +5,14 @@ water-micro-helium.inp 9 1e-13 1.071
water-micro-helium-therminit.inp 9 1e-13 1.0713749938279485E-003
w512_pint_nose.inp 9 8e-14 9.5780711530210407
w512_pint_gle.inp 9 3e-13 -3.5646497002020765
w512_pint_pile.inp 9 3e-12 0.86626194213382846
w512_pint_piglet.inp 9 1e-11 74.121568533050350
w512_pint_qtb_fp0.inp 9 3e-12 0.74500234403960519
w512_pint_qtb_fp1.inp 9 3e-11 0.69230596409781
w512_pint_qtb_fp1-1.restart 9 4e-10 1.2482810107580609
w512_pint_pile.inp 9 3e-12 3.1079980573539614
w512_pint_piglet.inp 9 1e-11 218.99114652708764
w512_pint_qtb_fp0.inp 9 3e-12 3.1097152626523572
w512_pint_qtb_fp1.inp 9 3e-11 3.1102704018032394
w512_pint_qtb_fp1-1.restart 9 4e-10 8.5170440538048666
centroid_velocity_init.inp 9 1.0E-14 0.32999751991202331
he32_density.inp 40 2e-14 -6.8432379611995943E-005
he32_only_worm.inp 40 1e-11 -7.4218580526706079E-005
he32_only_worm_restart.inp 40 1e-11 -7.4132839644739615E-005
water-in-helium-worm.inp 9 1e-11 -4.2331644539131863E-004
water-in-helium-worm.inp 9 1e-11 -4.2313594800864277E-004
#EOF

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