Documentation for module pair_potential_types

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source: pair_potential_types.F
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public Types:

ft_pot_type
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pair_potential_pp_type
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tersoff_pot_type
...
eam_pot_type
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pair_potential_p_type
...
pair_potential_single_type
...
siepmann_pot_type
...
ipbv_pot_type
...
quip_pot_type
...

public Subroutines/Functions:

SUBROUTINE
compare_pot (pot1, pot2, compare)
compare two different potentials
Cleans the LJ potential type
Data-structure that constains potential parameters
Release Data-structure that constains potential parameters
Release Data-structure that constains potential parameters
Cleans the potential parameter type
Add potential parameter type to an existing potential parameter type Used in case of multiple_potential definition
Cleans the potential parameter type
Copy two potential parameter type

Parameters:

INTEGER
:: b4_type = 8
INTEGER
:: bm_type = 9
INTEGER
:: do_potential_single_allocation(2) = (/lj_type,lj_charmm_type/)
INTEGER
:: ea_type = 7
INTEGER
:: ftd_type = 12
INTEGER
:: ft_type = 3
INTEGER
:: gp_type = 10
INTEGER
:: gw_type = 5
INTEGER
:: ip_type = 6
INTEGER
:: list_pot(15) = (/nn_type,lj_type,lj_charmm_type,ft_type,wl_type,gw_type,ip_type,ea_type,b4_type,bm_type,gp_type,tersoff_type,ftd_type,siepmann_type,quip_type/)
INTEGER
:: list_sh_type(3) = (/nosh_nosh,nosh_sh,sh_sh/)
INTEGER
:: lj_charmm_type = 2
INTEGER
:: lj_type = 1
INTEGER
:: multi_type = -1
INTEGER
:: nn_type = 0
INTEGER
:: nosh_nosh = 0
INTEGER
:: nosh_sh = 1
REAL(dp)
:: not_initialized = -huge(0.0_dp)
INTEGER
:: no_potential_single_allocation(2) = (/-huge(0),-huge(0)/)
INTEGER
:: quip_type = 14
INTEGER
:: sh_sh = 2
INTEGER
:: siepmann_type = 13
INTEGER
:: tersoff_type = 11
INTEGER
:: wl_type = 4

Other:

INTEGER
:: potential_single_allocation(2)

public Types:

TYPE :: eam_pot_type

...


:: eam_file_name ...
INTEGER
:: npoints ...
REAL(dp)
:: drar ...
REAL(dp)
:: drhoar ...
REAL(dp)
:: acutal ...
REAL(dp),
POINTER, DIMENSION(:) :: rho ...
REAL(dp),
POINTER, DIMENSION(:) :: phi ...
REAL(dp),
POINTER, DIMENSION(:) :: frho ...
REAL(dp),
POINTER, DIMENSION(:) :: rhoval ...
REAL(dp),
POINTER, DIMENSION(:) :: rval ...
REAL(dp),
POINTER, DIMENSION(:) :: rhop ...
REAL(dp),
POINTER, DIMENSION(:) :: phip ...
REAL(dp),
POINTER, DIMENSION(:) :: frhop ...

TYPE :: ft_pot_type

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REAL(dp)
:: a ...
REAL(dp)
:: b ...
REAL(dp)
:: c ...
REAL(dp)
:: d ...

TYPE :: ipbv_pot_type

...


REAL(dp),
DIMENSION(2:15) :: a ...
REAL(dp)
:: rcore ...
REAL(dp)
:: m ...
REAL(dp)
:: b ...

TYPE :: pair_potential_pp_type

...


DIMENSION(:,:), POINTER :: pot ...

TYPE :: pair_potential_p_type

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DIMENSION(:), POINTER :: pot ...

TYPE :: pair_potential_single_type

...


REAL(dp)
:: rcutsq ...
REAL(dp)
:: e_fac ...
REAL(dp)
:: e_fcc ...
REAL(dp)
:: e_fcs ...
REAL(dp)
:: e_fsc ...
REAL(dp)
:: z1 ...
REAL(dp)
:: z2 ...
REAL(dp)
:: zbl_poly ...
REAL(dp)
:: zbl_rcut ...
LOGICAL
:: undef ...
LOGICAL
:: no_mb ...
LOGICAL
:: no_pp ...
INTEGER
:: shell_type ...
:: at1 ...
:: at2 ...
INTEGER,
POINTER, DIMENSION(:) :: type ...
POINTER, DIMENSION(:) :: set ...
POINTER, DIMENSION(:) :: pair_spline_data ...
POINTER :: spl_f ...

TYPE :: quip_pot_type

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:: quip_file_name ...
CHARACTER(1024)
:: init_args ...
CHARACTER(1024)
:: calc_args ...

TYPE :: siepmann_pot_type

...


REAL(dp)
:: b ...
REAL(dp)
:: d ...
REAL(dp)
:: e ...
REAL(dp)
:: f ...
REAL(dp)
:: beta ...
REAL(dp)
:: rcutsq ...
LOGICAL
:: allow_oh_formation ...
LOGICAL
:: allow_h3o_formation ...
LOGICAL
:: allow_o_formation ...

TYPE :: tersoff_pot_type

...


REAL(dp)
:: a ...
REAL(dp)
:: b ...
REAL(dp)
:: lambda1 ...
REAL(dp)
:: lambda2 ...
REAL(dp)
:: alpha ...
REAL(dp)
:: beta ...
REAL(dp)
:: n ...
REAL(dp)
:: c ...
REAL(dp)
:: d ...
REAL(dp)
:: h ...
REAL(dp)
:: lambda3 ...
REAL(dp)
:: bigr ...
REAL(dp)
:: bigd ...
REAL(dp)
:: rcutsq ...

SUBROUTINEcompare_pot(pot1, pot2, compare)

compare two different potentials

Arguments:
POINTER
:: pot1 ...
POINTER
:: pot2 ...
LOGICAL,
INTENT(out)
:: compare ...

SUBROUTINEpair_potential_lj_create(lj)

Cleans the LJ potential type

Arguments:
POINTER
:: lj ...

SUBROUTINEpair_potential_pp_create(potparm, nkinds)

Data-structure that constains potential parameters

Arguments:
POINTER
:: potparm ...
INTEGER,
INTENT(in)
:: nkinds ...

SUBROUTINEpair_potential_pp_release(potparm)

Release Data-structure that constains potential parameters

Arguments:
POINTER
:: potparm ...

SUBROUTINEpair_potential_p_release(potparm)

Release Data-structure that constains potential parameters

Arguments:
POINTER
:: potparm ...

SUBROUTINEpair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, quip, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann)

Cleans the potential parameter type

Arguments:
POINTER
:: p ...
INTEGER,
INTENT(in)
:: lb1_new ...
INTEGER,
INTENT(in)
:: ub1_new ...
LOGICAL,
INTENT(in),
OPTIONAL
:: lj ...
LOGICAL,
INTENT(in),
OPTIONAL
:: lj_charmm ...
LOGICAL,
INTENT(in),
OPTIONAL
:: williams ...
LOGICAL,
INTENT(in),
OPTIONAL
:: goodwin ...
LOGICAL,
INTENT(in),
OPTIONAL
:: eam ...
LOGICAL,
INTENT(in),
OPTIONAL
:: quip ...
LOGICAL,
INTENT(in),
OPTIONAL
:: bmhft ...
LOGICAL,
INTENT(in),
OPTIONAL
:: bmhftd ...
LOGICAL,
INTENT(in),
OPTIONAL
:: ipbv ...
LOGICAL,
INTENT(in),
OPTIONAL
:: buck4r ...
LOGICAL,
INTENT(in),
OPTIONAL
:: buckmo ...
LOGICAL,
INTENT(in),
OPTIONAL
:: gp ...
LOGICAL,
INTENT(in),
OPTIONAL
:: tersoff ...
LOGICAL,
INTENT(in),
OPTIONAL
:: siepmann ...

SUBROUTINEpair_potential_single_add(potparm_source, potparm_dest)

Add potential parameter type to an existing potential parameter type Used in case of multiple_potential definition

Arguments:
POINTER
:: potparm_source ...
POINTER
:: potparm_dest ...

SUBROUTINEpair_potential_single_clean(potparm)

Cleans the potential parameter type

Arguments:
POINTER
:: potparm ...

SUBROUTINEpair_potential_single_copy(potparm_source, potparm_dest)

Copy two potential parameter type

Arguments:
POINTER
:: potparm_source ...
POINTER
:: potparm_dest ...

private Parameters/Types:

private Types:

TYPE :: buck4ran_pot_type

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REAL(dp)
:: a ...
REAL(dp)
:: b ...
REAL(dp)
:: c ...
REAL(dp)
:: r1 ...
REAL(dp)
:: r2 ...
REAL(dp)
:: r3 ...
INTEGER
:: npoly1 ...
INTEGER
:: npoly2 ...
REAL(dp),
DIMENSION(0:10) :: poly1 ...
REAL(dp),
DIMENSION(0:10) :: poly2 ...

TYPE :: buckmorse_pot_type

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REAL(dp)
:: f0 ...
REAL(dp)
:: a1 ...
REAL(dp)
:: a2 ...
REAL(dp)
:: b1 ...
REAL(dp)
:: b2 ...
REAL(dp)
:: c ...
REAL(dp)
:: d ...
REAL(dp)
:: r0 ...
REAL(dp)
:: beta ...

TYPE :: ftd_pot_type

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REAL(dp)
:: a ...
REAL(dp)
:: b ...
REAL(dp)
:: c ...
REAL(dp)
:: d ...
REAL(dp)
:: bd ...

TYPE :: goodwin_pot_type

...


REAL(dp)
:: vr0 ...
REAL(dp)
:: m ...
REAL(dp)
:: mc ...
REAL(dp)
:: d ...
REAL(dp)
:: dc ...

TYPE :: gp_pot_type

...


INTEGER
:: myid ...
:: potential ...
POINTER, DIMENSION(:) :: parameters ...
POINTER, DIMENSION(:) :: units ...
:: variables ...
REAL(dp),
DIMENSION(:), POINTER :: values ...

TYPE :: lj_pot_type

...


REAL(dp)
:: epsilon ...
REAL(dp)
:: sigma6 ...
REAL(dp)
:: sigma12 ...

TYPE :: pair_potential_type

...


POINTER :: pot ...

TYPE :: pot_set_type

...


REAL(dp)
:: rmin ...
REAL(dp)
:: rmax ...
POINTER :: ipbv ...
POINTER :: gp ...
POINTER :: lj ...
POINTER :: ft ...
POINTER :: willis ...
POINTER :: goodwin ...
POINTER :: eam ...
POINTER :: quip ...
POINTER :: buck4r ...
POINTER :: buckmo ...
POINTER :: tersoff ...
POINTER :: siepmann ...
POINTER :: ftd ...

TYPE :: williams_pot_type

...


REAL(dp)
:: a ...
REAL(dp)
:: b ...
REAL(dp)
:: c ...