Documentation for module cell_opt_types

Contains type used for a Simulation Cell Optimization

source: cell_opt_types.F
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public Types:

cell_opt_env_type
Type containing all informations abour the simulation cell optimization

public Subroutines/Functions:

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public Types:

TYPE :: cell_opt_env_type

Type containing all informations abour the simulation cell optimization


INTEGER
:: constraint_id ...
INTEGER
:: id_nr ...
INTEGER
:: ref_count ...
LOGICAL
:: keep_angles ...
LOGICAL
:: keep_symmetry ...
REAL(dp)
:: pres_ext ...
REAL(dp)
:: pres_int ...
REAL(dp)
:: pres_tol ...
REAL(dp),
DIMENSION(3,3) :: mtrx ...
REAL(dp),
DIMENSION(3,3) :: rot_matrix ...
TYPE(cell_type),
POINTER :: ref_cell ...

SUBROUTINEcell_opt_env_create(cell_env, force_env, geo_section)

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Arguments:
POINTER
:: cell_env ...
POINTER
:: force_env ...
POINTER
:: geo_section ...

SUBROUTINEcell_opt_env_release(cell_env)

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Arguments:
POINTER
:: cell_env ...