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MC: Make code less depend on the order of input sections

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Ole Schütt 2023-12-12 21:43:09 +01:00 • committed by Ole Schütt
parent 472c987a54
commit 7d8e3fba28
2 changed files with 63 additions and 27 deletions
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66
src/motion/mc/mc_misc.F
View file

@ -471,9 +471,9 @@ CONTAINS
CHARACTER(default_string_length) :: line_text
CHARACTER(default_string_length), DIMENSION(:), &
POINTER :: atom_names_empty, text
INTEGER :: cell_column, cell_row, coord_row_end, coord_row_start, global_row_end, iline, &
in_use, itype, iunit, motion_row_end, motion_row_start, nmol_types, nunits_empty, &
run_type_row, start_line, unit
INTEGER :: cell_column, cell_row, coord_row_end, coord_row_start, force_eval_row_end, &
force_eval_row_start, global_row_end, global_row_start, iline, in_use, itype, iunit, &
motion_row_end, motion_row_start, nmol_types, nunits_empty, run_type_row, start_line, unit
INTEGER, DIMENSION(:), POINTER :: mol_set_nmol_column, mol_set_nmol_row
REAL(dp), DIMENSION(:, :), POINTER :: coordinates_empty
@ -486,7 +486,9 @@ CONTAINS
CALL get_mc_input_file(mc_input_file, text=text, cell_row=cell_row, &
cell_column=cell_column, coord_row_start=coord_row_start, &
coord_row_end=coord_row_end, mol_set_nmol_row=mol_set_nmol_row, &
mol_set_nmol_column=mol_set_nmol_column, global_row_end=global_row_end, &
mol_set_nmol_column=mol_set_nmol_column, &
force_eval_row_start=force_eval_row_start, force_eval_row_end=force_eval_row_end, &
global_row_start=global_row_start, global_row_end=global_row_end, &
run_type_row=run_type_row, in_use=in_use, atom_names_empty=atom_names_empty, &
nunits_empty=nunits_empty, coordinates_empty=coordinates_empty, &
motion_row_start=motion_row_start, motion_row_end=motion_row_end)
@ -494,10 +496,45 @@ CONTAINS
! how many molecule types?
nmol_types = SIZE(nchains)
! first, write all the information up to the cell lengths
DO iline = 1, cell_row - 1
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! !!!
!!! WARNING: This code assumes that some sections of the input file are in a certain order. !!!
!!! !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CPASSERT(force_eval_row_start < cell_row)
CPASSERT(cell_row < coord_row_start)
CPASSERT(coord_row_start < coord_row_end)
CPASSERT(coord_row_end < mol_set_nmol_row(1))
DO itype = 1, nmol_types - 1
CPASSERT(mol_set_nmol_row(itype) < mol_set_nmol_row(itype + 1))
END DO
CPASSERT(mol_set_nmol_row(nmol_types) < force_eval_row_end)
! write the global section, but replace the RUN_TYPE
DO iline = global_row_start, run_type_row - 1
WRITE (unit, '(A)') TRIM(text(iline))
END DO
SELECT CASE (in_use)
CASE (use_fist_force)
WRITE (unit, '(A)') ' RUN_TYPE ENERGY_FORCE'
CASE (use_qs_force)
WRITE (unit, '(A)') ' RUN_TYPE ENERGY_FORCE'
END SELECT
DO iline = run_type_row + 1, global_row_end
WRITE (unit, '(A)') TRIM(text(iline))
END DO
! write the motion section without modifications
DO iline = motion_row_start, motion_row_end
WRITE (unit, '(A)') TRIM(text(iline))
END DO
! write force_eval section up to the cell lengths
DO iline = force_eval_row_start, cell_row - 1
WRITE (unit, '(A)') TRIM(text(iline))
END DO
! substitute in the current cell lengths
WRITE (cell_string, '(3(F13.8,2X))') box_length(1:3)*angstrom
line_text = text(cell_row)
@ -545,21 +582,8 @@ CONTAINS
start_line = mol_set_nmol_row(itype) + 1
END DO
! write up to the RUN_TYPE...tailor this for the type of environment, so
! that we can easily do ./cp2k.sdbg input.dat and have it run
DO iline = mol_set_nmol_row(nmol_types) + 1, run_type_row - 1
WRITE (unit, '(A)') TRIM(text(iline))
END DO
SELECT CASE (in_use)
CASE (use_fist_force)
WRITE (unit, '(A)') ' RUN_TYPE ENERGY_FORCE'
CASE (use_qs_force)
WRITE (unit, '(A)') ' RUN_TYPE ENERGY_FORCE'
END SELECT
DO iline = run_type_row + 1, global_row_end
WRITE (unit, '(A)') TRIM(text(iline))
END DO
DO iline = motion_row_start, motion_row_end
! write remainder of force_eval section
DO iline = start_line, force_eval_row_end
WRITE (unit, '(A)') TRIM(text(iline))
END DO

24
src/motion/mc/mc_types.F
View file

@ -156,7 +156,8 @@ MODULE mc_types
! contains all the text of the input file
PRIVATE
INTEGER :: run_type_row = 0, run_type_column = 0, coord_row_start = 0, coord_row_end = 0, &
cell_row = 0, cell_column = 0, global_row_end = 0, in_use = 0, nunits_empty = 0, &
cell_row = 0, cell_column = 0, force_eval_row_start = 0, force_eval_row_end = 0, &
global_row_start = 0, global_row_end = 0, in_use = 0, nunits_empty = 0, &
motion_row_end = 0, motion_row_start = 0
INTEGER, DIMENSION(:), POINTER :: mol_set_nmol_row => NULL(), mol_set_nmol_column => NULL()
CHARACTER(LEN=default_string_length), DIMENSION(:), POINTER :: text => NULL()
@ -255,6 +256,9 @@ CONTAINS
!> \param coord_row_end ...
!> \param cell_row ...
!> \param cell_column ...
!> \param force_eval_row_start ...
!> \param force_eval_row_end ...
!> \param global_row_start ...
!> \param global_row_end ...
!> \param mol_set_nmol_row ...
!> \param mol_set_nmol_column ...
@ -268,14 +272,15 @@ CONTAINS
!> \author MJM
! **************************************************************************************************
SUBROUTINE get_mc_input_file(mc_input_file, run_type_row, run_type_column, &
coord_row_start, coord_row_end, cell_row, cell_column, global_row_end, &
coord_row_start, coord_row_end, cell_row, cell_column, &
force_eval_row_start, force_eval_row_end, global_row_start, global_row_end, &
mol_set_nmol_row, mol_set_nmol_column, in_use, text, atom_names_empty, &
nunits_empty, coordinates_empty, motion_row_end, motion_row_start)
TYPE(mc_input_file_type), POINTER :: mc_input_file
INTEGER, INTENT(OUT), OPTIONAL :: run_type_row, run_type_column, &
coord_row_start, coord_row_end, &
cell_row, cell_column, global_row_end
INTEGER, INTENT(OUT), OPTIONAL :: run_type_row, run_type_column, coord_row_start, &
coord_row_end, cell_row, cell_column, force_eval_row_start, force_eval_row_end, &
global_row_start, global_row_end
INTEGER, DIMENSION(:), OPTIONAL, POINTER :: mol_set_nmol_row, mol_set_nmol_column
INTEGER, INTENT(OUT), OPTIONAL :: in_use
CHARACTER(LEN=default_string_length), &
@ -291,6 +296,9 @@ CONTAINS
IF (PRESENT(coord_row_end)) coord_row_end = mc_input_file%coord_row_end
IF (PRESENT(cell_row)) cell_row = mc_input_file%cell_row
IF (PRESENT(cell_column)) cell_column = mc_input_file%cell_column
IF (PRESENT(force_eval_row_start)) force_eval_row_start = mc_input_file%force_eval_row_start
IF (PRESENT(force_eval_row_end)) force_eval_row_end = mc_input_file%force_eval_row_end
IF (PRESENT(global_row_start)) global_row_start = mc_input_file%global_row_start
IF (PRESENT(global_row_end)) global_row_end = mc_input_file%global_row_end
IF (PRESENT(nunits_empty)) nunits_empty = mc_input_file%nunits_empty
IF (PRESENT(motion_row_start)) motion_row_start = mc_input_file%motion_row_start
@ -978,7 +986,7 @@ CONTAINS
! now we need to find the row and column numbers of a variety of things
! first, Let's find the first END after GLOBAL
CALL mc_parse_text(mc_input_file%text, 1, nlines, "&GLOBAL", .TRUE., &
mc_input_file%global_row_end, idum)
mc_input_file%global_row_end, idum, start_row_number=mc_input_file%global_row_start)
IF (mc_input_file%global_row_end == 0) THEN
IF (iw > 0) THEN
WRITE (iw, *)
@ -1002,6 +1010,10 @@ CONTAINS
'Could not find &END after &MOTION (make sure & is in the same column) and last line is blank')
END IF
! find &FORCE_EVAL sections
CALL mc_parse_text(mc_input_file%text, 1, nlines, "&FORCE_EVAL", .TRUE., &
mc_input_file%force_eval_row_end, idum, start_row_number=mc_input_file%force_eval_row_start)
! first, let's find the first END after &COORD, and the line of &COORD
CALL mc_parse_text(mc_input_file%text, 1, nlines, "&COORD", .TRUE., &
mc_input_file%coord_row_end, idum)