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HELIUM: Canonical worm [fuhl] and cleanup+improv [cschran]
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@cschran @hforbert
cschran authored and hforbert committed Sep 12, 2019
1 parent beaa17b commit f9e06c9
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Showing 8 changed files with 5,101 additions and 1,454 deletions.
7 changes: 6 additions & 1 deletion src/input_constants.F
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Original file line number Diff line number Diff line change
Expand Up @@ -312,7 +312,12 @@ MODULE input_constants

! helium-solute interaction potentials
INTEGER, PARAMETER, PUBLIC :: helium_solute_intpot_none = 0, &
helium_solute_intpot_mwater = 1
helium_solute_intpot_mwater = 1, &
helium_solute_intpot_ch5 = 2, &
helium_solute_intpot_runner_io = 3, &
helium_solute_intpot_nnp = 4, &
helium_solute_intpot_seltable = 5, &
helium_solute_intpot_cubetable = 6

! helium force selection
INTEGER, PARAMETER, PUBLIC :: helium_forces_average = 0, &
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1,231 changes: 1,222 additions & 9 deletions src/motion/helium_interactions.F
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81 changes: 32 additions & 49 deletions src/motion/helium_io.F
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Original file line number Diff line number Diff line change
Expand Up @@ -308,60 +308,29 @@ SUBROUTINE helium_write_setup(helium)
stmp1 = ""
stmp2 = ""
CALL helium_write_line(stmp1)
WRITE (stmp1, *) helium%worm_centroid_move_drmax
WRITE (stmp1, *) helium%worm_centroid_drmax
WRITE (stmp2, *) "WORM| Centroid move max. displacement: "// &
TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
stmp2 = ""
WRITE (stmp1, *) helium%worm_centroid_move_freq
WRITE (stmp2, *) "WORM| Centroid move frequency: "//TRIM(ADJUSTL(stmp1))
WRITE (stmp1, *) helium%worm_staging_l
WRITE (stmp2, *) "WORM| Staging length: "//TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
stmp2 = ""
WRITE (stmp1, *) helium%worm_staging_move_l
WRITE (stmp2, *) "WORM| Staging move l: "//TRIM(ADJUSTL(stmp1))
WRITE (stmp1, *) helium%worm_open_close_scale
WRITE (stmp2, *) "WORM| Open/Close scaling: "//TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
stmp2 = ""
WRITE (stmp1, *) helium%worm_staging_move_rep
WRITE (stmp2, *) "WORM| Staging move repetitions: "//TRIM(ADJUSTL(stmp1))
WRITE (stmp1, *) helium%worm_allow_open
WRITE (stmp2, *) "WORM| Open worm sector: "//TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
stmp2 = ""
WRITE (stmp1, *) helium%worm_open_close_move_C
WRITE (stmp2, *) "WORM| Open/Close move C: "//TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
stmp2 = ""
WRITE (stmp1, *) helium%worm_open_close_move_lmax
WRITE (stmp2, *) "WORM| Open/Close move lmax: "//TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
stmp2 = ""
WRITE (stmp1, *) helium%worm_head_tail_move_lmax
WRITE (stmp2, *) "WORM| Head/Tail move lmax: "//TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
stmp2 = ""
WRITE (stmp1, *) helium%worm_swap_move_lmax
WRITE (stmp2, *) "WORM| Swap move lmax: "//TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
stmp2 = ""
WRITE (stmp1, *) helium%worm_gsector_move_rep
WRITE (stmp2, *) "WORM| G-sector moves repetitions: "// &
TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
stmp2 = ""
WRITE (stmp1, *) helium%worm_gsector_move
WRITE (stmp2, *) "WORM| G-sector moves: "//TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
stmp2 = ""
WRITE (stmp1, *) helium%worm_write
WRITE (stmp2, *) "WORM| Print: "//TRIM(ADJUSTL(stmp1))
WRITE (stmp1, *) helium%worm_show_statistics
WRITE (stmp2, *) "WORM| Print statistics: "//TRIM(ADJUSTL(stmp1))
CALL helium_write_line(stmp2)
stmp1 = ""
CALL helium_write_line(stmp1)
Expand Down Expand Up @@ -508,6 +477,8 @@ SUBROUTINE helium_print_energy(helium_env)
REAL(KIND=dp), DIMENSION(:), POINTER :: my_energy
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: print_key
LOGICAL :: cepsample
INTEGER :: ntot
CALL timeset(routineN, handle)
Expand All @@ -520,19 +491,31 @@ SUBROUTINE helium_print_energy(helium_env)
should_output = BTEST(cp_print_key_should_output( &
iteration_info=logger%iter_info, &
basis_section=print_key), cp_p_file)
cepsample = helium_env(1)%helium%sampling_method == helium_sampling_ceperley
END IF
CALL mp_bcast(should_output, logger%para_env%source, helium_env(1)%comm)
CALL mp_bcast(cepsample, logger%para_env%source, helium_env(1)%comm)
IF (should_output) THEN
naccptd = 0.0_dp
DO k = 1, SIZE(helium_env)
DO m = 1, helium_env(k)%helium%maxcycle
naccptd = naccptd+helium_env(k)%helium%num_accepted(helium_env(k)%helium%bisctlog2+2, m)
IF (cepsample) THEN
ntot = 0
DO k = 1, SIZE(helium_env)
ntot = ntot + helium_env(1)%helium%iter_norot * helium_env(1)%helium%iter_rot
DO m = 1, helium_env(k)%helium%maxcycle
naccptd = naccptd+helium_env(k)%helium%num_accepted(helium_env(k)%helium%bisctlog2+2, m)
END DO
END DO
END DO
ELSE !(wormsample)
ntot = 0
DO k = 1, SIZE(helium_env)
naccptd = naccptd + helium_env(k)%helium%num_accepted(1, 1)
ntot = ntot + helium_env(k)%helium%num_accepted(2, 1)
END DO
END IF
CALL mp_sum(naccptd, helium_env(1)%comm)
naccptd = naccptd/REAL(helium_env(1)%helium%num_env, dp)
CALL mp_sum(ntot, helium_env(1)%comm)
IF (logger%para_env%ionode) THEN
my_energy => helium_env(1)%helium%energy_avrg
Expand All @@ -546,9 +529,9 @@ SUBROUTINE helium_print_energy(helium_env)
is_new_file=file_is_new)
IF (file_is_new) THEN
WRITE (unit_nr, '(A9,1X,A12,6(1X,A20))') &
WRITE (unit_nr, '(A9,7(1X,A20))') &
"# Step", &
" Naccptd", &
" AccRatio", &
" E_pot", &
" E_kin", &
" E_thermo", &
Expand All @@ -557,9 +540,9 @@ SUBROUTINE helium_print_energy(helium_env)
" E_tot"
END IF
WRITE (unit_nr, "(I9,1X,F12.1,6(1X,F20.9))") &
WRITE (unit_nr, "(I9,7(1X,F20.9))") &
iteration, &
naccptd, &
REAL(naccptd,dp)/REAL(ntot,dp), &
my_energy(e_id_potential), &
my_energy(e_id_kinetic), &
my_energy(e_id_thermo), &
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