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PAO: Add MLRange field for training on partial .pao files

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svn-origin-rev: 18272
This commit is contained in:
Ole Schütt 2018-02-17 22:10:48 +00:00
parent 111e753133
commit 586aebb8a4
2 changed files with 18 additions and 2 deletions
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12
src/pao_io.F
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@ -172,8 +172,9 @@ CONTAINS
!> \param atom2kind ...
!> \param positions ...
!> \param xblocks ...
!> \param ml_range ...
! **************************************************************************************************
SUBROUTINE pao_read_raw(filename, param, hmat, kinds, atom2kind, positions, xblocks)
SUBROUTINE pao_read_raw(filename, param, hmat, kinds, atom2kind, positions, xblocks, ml_range)
CHARACTER(LEN=default_path_length), INTENT(IN) :: filename
CHARACTER(LEN=default_string_length), INTENT(OUT) :: param
REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: hmat
@ -181,6 +182,7 @@ CONTAINS
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom2kind
REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: positions
TYPE(pao_ioblock_type), ALLOCATABLE, DIMENSION(:) :: xblocks
INTEGER, DIMENSION(2), INTENT(OUT), OPTIONAL :: ml_range
CHARACTER(len=*), PARAMETER :: routineN = 'pao_read_raw', routineP = moduleN//':'//routineN
@ -266,6 +268,14 @@ CONTAINS
READ (unit_nr, fmt=*) label, natoms
ALLOCATE (positions(natoms, 3), atom2kind(natoms), xblocks(natoms))
positions = 0.0_dp; atom2kind = -1
IF (PRESENT(ml_range)) ml_range = (/1, natoms/)
ELSE IF (TRIM(label) == "MLRange") THEN
! Natoms entry has to come first
CPASSERT(natoms > 0)
! range of atoms whose xblocks are used for machine learning
READ (unit_nr, fmt=*) label, i1, i2
IF (PRESENT(ml_range)) ml_range = (/i1, i2/)
ELSE IF (TRIM(label) == "Atom") THEN
READ (unit_nr, fmt=*) label, iatom, str_in, pos_in

8
src/pao_ml.F
View file

@ -149,6 +149,7 @@ CONTAINS
CHARACTER(LEN=default_string_length) :: param
INTEGER :: iatom, ikind, natoms, nkinds, nparams
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom2kind, kindsmap
INTEGER, DIMENSION(2) :: ml_range
REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: hmat, positions
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
@ -167,7 +168,7 @@ CONTAINS
! parse training data on first rank
IF (para_env%mepos == para_env%source) THEN
CALL pao_read_raw(filename, param, hmat, kinds, atom2kind, positions, xblocks)
CALL pao_read_raw(filename, param, hmat, kinds, atom2kind, positions, xblocks, ml_range)
! check parametrization
IF (TRIM(param) .NE. TRIM(ADJUSTL(id2str(pao%parameterization)))) &
@ -192,6 +193,10 @@ CONTAINS
CALL mp_bcast(kindsmap, para_env%source, para_env%group)
CALL mp_bcast(atom2kind, para_env%source, para_env%group)
CALL mp_bcast(positions, para_env%source, para_env%group)
CALL mp_bcast(ml_range, para_env%source, para_env%group)
IF (ml_range(1) /= 1 .OR. ml_range(2) /= natoms) &
CPWARN("Skipping some atoms for PAO-ML training.")
! create cell from read-in h-matrix
CALL cell_create(cell, hmat)
@ -210,6 +215,7 @@ CONTAINS
! however the input and output arrays will only be allocated on one rank per entry.
! We farm out the expensive calculation of the descriptor across ranks.
DO iatom = 1, natoms
IF (iatom < ml_range(1) .OR. ml_range(2) < iatom) CYCLE
ALLOCATE (new_point)
! training-point input, calculate descriptor only on one rank