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Update &Motion&Constraint&FixAtoms Documentation
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input_cp2k_constraints: As mentioned in the forum (https://groups.google.com/g/cp2k/c/-w_0O6ktYvg/m/Drwkk9iFAAAJ), fractional coordinates are fixed. This is not mentioned in the reference manual yet. Updated the docstring to make this clear.
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patrickmelix committed Oct 29, 2021
1 parent 5fed491 commit d06d995
Showing 1 changed file with 4 additions and 3 deletions.
7 changes: 4 additions & 3 deletions src/input_cp2k_constraints.F
Original file line number Diff line number Diff line change
Expand Up @@ -331,16 +331,17 @@ SUBROUTINE create_fixed_atom_section(section)

CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="fixed_atoms", &
description="This section is used to constraint the overall atomic position (X,Y,Z). In case "// &
description="This section is used to constraint the fractional atomic position (X,Y,Z). Note "// &
"that fractional coordinates are constrained, not real space coordinates. In case "// &
"a restraint is specified the value of the TARGET is considered to be the value of the "// &
"coordinates at the beginning of the run or alternatively the corresponding value in the section: "// &
"FIX_ATOM_RESTART.", n_keywords=3, n_subsections=0, repeats=.TRUE.)
NULLIFY (keyword)

! Section Parameter
CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS_TO_FIX", &
description="Specify which components (X,Y,Z or combinations) of the atoms specified in the section "// &
"will be constrained/restrained.", &
description="Specify which fractional components (X,Y,Z or combinations) of the atoms specified "// &
"in the section will be constrained/restrained.", &
usage="COMPONENTS_TO_FIX (x|y|z|xy|xz|yz|xyz)", &
default_i_val=use_perd_xyz, &
enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz"), &
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