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Data Types | Functions/Subroutines
lri_environment_types Module Reference

contains the types and subroutines for dealing with the lri_env lri : local resolution of the identity More...

Data Types

type  carray
 
type  int_container
 
type  lri_density_type
 
type  lri_environment_type
 
type  lri_force_type
 
type  lri_int_rho_type
 
type  lri_int_type
 
type  lri_kind_type
 
type  lri_list_type
 
type  lri_rhoab_type
 

Functions/Subroutines

subroutine, public lri_env_create (lri_env)
 creates and initializes an lri_env
 
subroutine, public lri_env_release (lri_env)
 releases the given lri_env
 
subroutine, public lri_density_create (lri_density)
 creates and initializes an lri_density environment
 
subroutine, public lri_density_release (lri_density)
 releases the given lri_density
 
subroutine, public allocate_lri_ints (lri_env, lri_ints, nkind)
 allocate lri_ints, matrices that store LRI integrals
 
subroutine, public allocate_lri_ppl_ints (lri_env, lri_ppl_ints, atomic_kind_set)
 allocate lri_ppl_ints, matrices that store LRI integrals
 
subroutine, public allocate_lri_ints_rho (lri_env, lri_ints_rho, nkind)
 allocate lri_ints_rho, storing integral for the exact density
 
subroutine, public allocate_lri_rhos (lri_env, lri_rhos, nspin, nkind)
 creates and initializes lri_rhos
 
subroutine, public allocate_lri_coefs (lri_env, lri_density, atomic_kind_set)
 creates and initializes lri_coefs
 
subroutine, public allocate_lri_force_components (lri_force, nfa, nfb)
 creates and initializes lri_force
 
subroutine, public deallocate_bas_properties (lri_env)
 deallocates one-center overlap integrals, integral of ri basis and scon matrices
 
subroutine, public deallocate_lri_ints (lri_ints)
 deallocates the given lri_ints
 
subroutine, public deallocate_lri_ppl_ints (lri_ppl_ints)
 deallocates the given lri_ppl_ints
 
subroutine, public deallocate_lri_ints_rho (lri_ints_rho)
 deallocates the given lri_ints_rho
 
subroutine, public deallocate_lri_force_components (lri_force)
 releases the given lri_force_type
 

Detailed Description

contains the types and subroutines for dealing with the lri_env lri : local resolution of the identity

History
created JGH [08.2012] Dorothea Golze [02.2014] (1) extended, re-structured, cleaned (2) debugged
Authors
JGH Dorothea Golze

Function/Subroutine Documentation

◆ lri_env_create()

subroutine, public lri_environment_types::lri_env_create ( type(lri_environment_type), intent(out)  lri_env)

creates and initializes an lri_env

Parameters
lri_envthe lri_environment you want to create

Definition at line 391 of file lri_environment_types.F.

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◆ lri_env_release()

subroutine, public lri_environment_types::lri_env_release ( type(lri_environment_type), intent(inout)  lri_env)

releases the given lri_env

Parameters
lri_envthe lri environment to release

Definition at line 432 of file lri_environment_types.F.

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◆ lri_density_create()

subroutine, public lri_environment_types::lri_density_create ( type(lri_density_type), intent(out)  lri_density)

creates and initializes an lri_density environment

Parameters
lri_densitythe lri_density environment you want to create

Definition at line 538 of file lri_environment_types.F.

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◆ lri_density_release()

subroutine, public lri_environment_types::lri_density_release ( type(lri_density_type), intent(inout)  lri_density)

releases the given lri_density

Parameters
lri_densitythe lri_density to release

Definition at line 553 of file lri_environment_types.F.

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◆ allocate_lri_ints()

subroutine, public lri_environment_types::allocate_lri_ints ( type(lri_environment_type), pointer  lri_env,
type(lri_list_type), pointer  lri_ints,
integer, intent(in)  nkind 
)

allocate lri_ints, matrices that store LRI integrals

Parameters
lri_env...
lri_intsstructure storing the LRI integrals
nkindnumber of atom kinds

Definition at line 568 of file lri_environment_types.F.

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◆ allocate_lri_ppl_ints()

subroutine, public lri_environment_types::allocate_lri_ppl_ints ( type(lri_environment_type), pointer  lri_env,
type(lri_ppl_int_type), pointer  lri_ppl_ints,
type(atomic_kind_type), dimension(:), pointer  atomic_kind_set 
)

allocate lri_ppl_ints, matrices that store LRI integrals

Parameters
lri_env...
lri_ppl_intsstructure storing the LRI ppl integrals
atomic_kind_set...

Definition at line 754 of file lri_environment_types.F.

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◆ allocate_lri_ints_rho()

subroutine, public lri_environment_types::allocate_lri_ints_rho ( type(lri_environment_type), pointer  lri_env,
type(lri_list_type), pointer  lri_ints_rho,
integer, intent(in)  nkind 
)

allocate lri_ints_rho, storing integral for the exact density

Parameters
lri_env...
lri_ints_rhostructure storing the integrals (aa,bb)
nkindnumber of atom kinds

Definition at line 787 of file lri_environment_types.F.

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◆ allocate_lri_rhos()

subroutine, public lri_environment_types::allocate_lri_rhos ( type(lri_environment_type), pointer  lri_env,
type(lri_list_p_type), dimension(:), pointer  lri_rhos,
integer, intent(in)  nspin,
integer, intent(in)  nkind 
)

creates and initializes lri_rhos

Parameters
lri_env...
lri_rhosstructure storing tvec and avec
nspin...
nkindnumber of atom kinds

Definition at line 863 of file lri_environment_types.F.

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◆ allocate_lri_coefs()

subroutine, public lri_environment_types::allocate_lri_coefs ( type(lri_environment_type), pointer  lri_env,
type(lri_density_type), pointer  lri_density,
type(atomic_kind_type), dimension(:), pointer  atomic_kind_set 
)

creates and initializes lri_coefs

Parameters
lri_env...
lri_density...
atomic_kind_set...

Definition at line 975 of file lri_environment_types.F.

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◆ allocate_lri_force_components()

subroutine, public lri_environment_types::allocate_lri_force_components ( type(lri_force_type), pointer  lri_force,
integer, intent(in)  nfa,
integer, intent(in)  nfb 
)

creates and initializes lri_force

Parameters
lri_force...
nfaand nfb number of fit functions on a/b
nfb...

Definition at line 1030 of file lri_environment_types.F.

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◆ deallocate_bas_properties()

subroutine, public lri_environment_types::deallocate_bas_properties ( type(lri_environment_type), intent(inout)  lri_env)

deallocates one-center overlap integrals, integral of ri basis and scon matrices

Parameters
lri_env...

Definition at line 1059 of file lri_environment_types.F.

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◆ deallocate_lri_ints()

subroutine, public lri_environment_types::deallocate_lri_ints ( type(lri_list_type), pointer  lri_ints)

deallocates the given lri_ints

Parameters
lri_ints...

Definition at line 1107 of file lri_environment_types.F.

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◆ deallocate_lri_ppl_ints()

subroutine, public lri_environment_types::deallocate_lri_ppl_ints ( type(lri_ppl_int_type), pointer  lri_ppl_ints)

deallocates the given lri_ppl_ints

Parameters
lri_ppl_ints...

Definition at line 1214 of file lri_environment_types.F.

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◆ deallocate_lri_ints_rho()

subroutine, public lri_environment_types::deallocate_lri_ints_rho ( type(lri_list_type), pointer  lri_ints_rho)

deallocates the given lri_ints_rho

Parameters
lri_ints_rho...

Definition at line 1238 of file lri_environment_types.F.

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◆ deallocate_lri_force_components()

subroutine, public lri_environment_types::deallocate_lri_force_components ( type(lri_force_type), pointer  lri_force)

releases the given lri_force_type

Parameters
lri_forcethe integral storage environment that is released

Definition at line 1367 of file lri_environment_types.F.

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