ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add fortran module tests for extracting atom properties with array dimensions

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-08-31 12:16:27 -04:00
parent 6f114eddea
commit 78597a9c39
4 changed files with 97 additions and 11 deletions
Download Patch File Download Diff File Expand all files Collapse all files

28
unittest/fortran/keepstuff.f90
View File

@ -4,9 +4,9 @@ MODULE keepstuff
TYPE(LAMMPS), SAVE :: lmp
INTEGER, SAVE :: mycomm
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
[ CHARACTER(LEN=40) :: &
'region box block 0 $x 0 2 0 2', &
'create_box 1 box', &
[ CHARACTER(LEN=40) :: &
'region box block 0 $x 0 2 0 2', &
'create_box 1 box', &
'create_atoms 1 single 1.0 1.0 ${zpos}' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: big_input = &
[ CHARACTER(LEN=40) :: &
@ -14,15 +14,26 @@ MODULE keepstuff
'create_box 1 box', &
'create_atoms 1 single 1.0 1.0 ${zpos}' ]
CHARACTER(LEN=40), DIMENSION(2), PARAMETER :: cont_input = &
[ CHARACTER(LEN=40) :: &
'create_atoms 1 single &', &
[ CHARACTER(LEN=40) :: &
'create_atoms 1 single &', &
' 0.2 0.1 0.1' ]
CHARACTER(LEN=60), DIMENSION(18), PARAMETER :: prop_input = &
[ CHARACTER(LEN=60) :: 'fix 1 all nve', 'mass 1 3.0', &
'fix 2 all property/atom mol q rmass ghost yes', &
'fix 3 all property/atom i_one i2_two 2 d_three d2_four 2', &
'set group all mass 2.0', 'set atom 1 charge -1', &
'set atom 2 charge 1', 'set atom 1 mol 2', 'set atom 2 mol 1', &
'set atom 1 i_one -3', 'set atom 2 i_one 3', &
'set atom 1 d_three -1.3', 'set atom 2 d_three 3.5', &
'set atom 1 i_two[1] -3', 'set atom 2 i_two[2] 3', &
'set atom * d_four[1] -1.3', 'set atom * d_four[2] 3.5', &
'run 0 post no' ]
CHARACTER(LEN=40), DIMENSION(1), PARAMETER :: more_input = &
[ CHARACTER(LEN=40) :: 'create_atoms 1 single 0.5 0.5 0.5' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
[ CHARACTER(LEN=40) :: &
'pair_style lj/cut 2.5', &
'pair_coeff 1 1 1.0 1.0', &
[ CHARACTER(LEN=40) :: &
'pair_style lj/cut 2.5', &
'pair_coeff 1 1 1.0 1.0', &
'mass 1 2.0' ]
INTERFACE
@ -63,4 +74,3 @@ CONTAINS
END FUNCTION f2c_string
END MODULE keepstuff