Documentation for module dimer_types

Contains types used for a Dimer Method calculations

source: dimer_types.F
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public Types:

dimer_env_type
Defines the environment for a Dimer Method calculation

public Subroutines/Functions:

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Set parts of a given array vec to zero according to fixed atom constraints. When atoms are (partially) fixed then the relevant components of nvec should be set to zero. Furthermore, the relevent components of the gradient in CG should also be set to zero.

public Types:

TYPE :: dimer_env_type

Defines the environment for a Dimer Method calculation


INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
REAL(dp)
:: dr ...
REAL(dp),
POINTER, DIMENSION(:) :: nvec ...
:: rot ...
:: tsl ...
:: cg_rot ...

SUBROUTINEdimer_env_create(dimer_env, subsys, globenv, dimer_section)

...

Arguments:
POINTER
:: dimer_env ...
POINTER
:: subsys ...
POINTER
:: globenv ...
POINTER
:: dimer_section ...

SUBROUTINEdimer_env_release(dimer_env)

...

Arguments:
POINTER
:: dimer_env ...

SUBROUTINEdimer_env_retain(dimer_env)

...

Arguments:
POINTER
:: dimer_env ...

SUBROUTINEdimer_fixed_atom_control(vec, subsys)

Set parts of a given array vec to zero according to fixed atom constraints. When atoms are (partially) fixed then the relevant components of nvec should be set to zero. Furthermore, the relevent components of the gradient in CG should also be set to zero.

Arguments:
REAL(dp),
INTENT(inout)
:: vec(:) vector to be modified
POINTER
:: subsys subsys type object used by CP2k

private Parameters/Types:

private Types:

TYPE :: dimer_cg_rot_type

Conjugate Directions type


REAL(dp)
:: norm_theta ...
REAL(dp)
:: norm_theta_old ...
REAL(dp)
:: norm_h ...
REAL(dp),
POINTER, DIMENSION(:) :: nvec_old ...

TYPE :: dimer_rotational_type

Type containing all informations abour the rotation of the Dimer


INTEGER
:: rotation_step ...
LOGICAL
:: interpolate_gradient ...
REAL(dp)
:: angle_tol ...
REAL(dp)
:: angle1 ...
REAL(dp)
:: angle2 ...
REAL(dp)
:: dcdp ...
REAL(dp)
:: curvature ...
REAL(dp),
POINTER, DIMENSION(:) :: g0 ...
REAL(dp),
POINTER, DIMENSION(:) :: g1 ...
REAL(dp),
POINTER, DIMENSION(:) :: g1p ...

TYPE :: dimer_translational_type

Type containing all informations abour the translation of the Dimer


REAL(dp),
POINTER, DIMENSION(:) :: tls_vec ...