qs_rho0_types Module Reference

Data Types
type	mpole_rho_atom
type	mpole_gau_overlap
type	rho0_mpole_type
type	rho0_atom_type

Functions/Subroutines
subroutine, public	allocate_multipoles (mp_rho, natom, mp_gau, nkind)
	...
subroutine, public	allocate_rho0_atom (rho0_set, natom)
	...
subroutine, public	allocate_rho0_atom_rad (rho0_atom, nr, nchannels)
	...
subroutine, public	allocate_rho0_mpole (rho0)
	...
subroutine, public	calculate_g0 (rho0_mpole, grid_atom, ik)
	...
subroutine, public	deallocate_rho0_atom (rho0_atom_set)
	...
subroutine, public	deallocate_rho0_mpole (rho0)
	...
subroutine, public	get_rho0_mpole (rho0_mpole, g0_h, vg0_h, iat, ikind, lmax_0, l0_ikind, mp_gau_ikind, mp_rho, norm_g0l_h, qlm_gg, qlm_car, qlm_tot, zet0_h, igrid_zet0_s, rpgf0_h, rpgf0_s, max_rpgf0_s, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs)
	...
subroutine, public	initialize_mpole_rho (mp_rho, nchan_s, nchan_c, zeff)
	...
subroutine, public	write_rho0_info (rho0_mpole, unit_str, output_unit)
	...

Function/Subroutine Documentation

allocate_multipoles()

subroutine, public qs_rho0_types::allocate_multipoles	(	type(mpole_rho_atom), dimension(:), pointer	mp_rho,
		integer, intent(in)	natom,
		type(mpole_gau_overlap), dimension(:), pointer	mp_gau,
		integer, intent(in)	nkind )

...

Parameters

mp_rho	...
natom	...
mp_gau	...
nkind	...

Definition at line 105 of file qs_rho0_types.F.

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allocate_rho0_atom()

subroutine, public qs_rho0_types::allocate_rho0_atom	(	type(rho0_atom_type), dimension(:), pointer	rho0_set,
		integer, intent(in)	natom )

...

Parameters

rho0_set	...
natom	...

Definition at line 148 of file qs_rho0_types.F.

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allocate_rho0_atom_rad()

subroutine, public qs_rho0_types::allocate_rho0_atom_rad	(	type(rho0_atom_type), intent(out)	rho0_atom,
		integer, intent(in)	nr,
		integer, intent(in)	nchannels )

...

Parameters

rho0_atom	...
nr	...
nchannels	...

Definition at line 174 of file qs_rho0_types.F.

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allocate_rho0_mpole()

subroutine, public qs_rho0_types::allocate_rho0_mpole

(

type(rho0_mpole_type), pointer

rho0

)

...

Parameters

rho0

...

Definition at line 197 of file qs_rho0_types.F.

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calculate_g0()

subroutine, public qs_rho0_types::calculate_g0	(	type(rho0_mpole_type), pointer	rho0_mpole,
		type(grid_atom_type), pointer	grid_atom,
		integer, intent(in)	ik )

...

Parameters

rho0_mpole	...
grid_atom	...
ik	...

Definition at line 222 of file qs_rho0_types.F.

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deallocate_rho0_atom()

subroutine, public qs_rho0_types::deallocate_rho0_atom

(

type(rho0_atom_type), dimension(:), pointer

rho0_atom_set

)

...

Parameters

rho0_atom_set

...

Definition at line 338 of file qs_rho0_types.F.

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deallocate_rho0_mpole()

subroutine, public qs_rho0_types::deallocate_rho0_mpole

(

type(rho0_mpole_type), pointer

rho0

)

...

Parameters

rho0

...

Definition at line 371 of file qs_rho0_types.F.

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get_rho0_mpole()

subroutine, public qs_rho0_types::get_rho0_mpole	(	type(rho0_mpole_type), pointer	rho0_mpole,
		real(dp), dimension(:, :), optional, pointer	g0_h,
		real(dp), dimension(:, :), optional, pointer	vg0_h,
		integer, intent(in), optional	iat,
		integer, intent(in), optional	ikind,
		integer, intent(out), optional	lmax_0,
		integer, intent(out), optional	l0_ikind,
		type(mpole_gau_overlap), optional, pointer	mp_gau_ikind,
		type(mpole_rho_atom), dimension(:), optional, pointer	mp_rho,
		real(dp), dimension(:), optional, pointer	norm_g0l_h,
		real(dp), dimension(:, :, :), optional, pointer	qlm_gg,
		real(dp), dimension(:), optional, pointer	qlm_car,
		real(dp), dimension(:), optional, pointer	qlm_tot,
		real(dp), intent(out), optional	zet0_h,
		integer, intent(out), optional	igrid_zet0_s,
		real(dp), intent(out), optional	rpgf0_h,
		real(dp), intent(out), optional	rpgf0_s,
		real(dp), intent(out), optional	max_rpgf0_s,
		type(pw_r3d_rs_type), optional, pointer	rho0_s_rs,
		type(pw_c1d_gs_type), optional, pointer	rho0_s_gs,
		type(pw_r3d_rs_type), optional, pointer	rhoz_cneo_s_rs,
		type(pw_c1d_gs_type), optional, pointer	rhoz_cneo_s_gs )

...

Parameters

rho0_mpole	...
g0_h	...
vg0_h	...
iat	...
ikind	...
lmax_0	...
l0_ikind	...
mp_gau_ikind	...
mp_rho	...
norm_g0l_h	...
Qlm_gg	...
Qlm_car	...
Qlm_tot	...
zet0_h	...
igrid_zet0_s	...
rpgf0_h	...
rpgf0_s	...
max_rpgf0_s	...
rho0_s_rs	...
rho0_s_gs	...
rhoz_cneo_s_rs	...
rhoz_cneo_s_gs	...

Definition at line 443 of file qs_rho0_types.F.

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initialize_mpole_rho()

subroutine, public qs_rho0_types::initialize_mpole_rho	(	type(mpole_rho_atom)	mp_rho,
		integer, intent(in)	nchan_s,
		integer, intent(in)	nchan_c,
		real(kind=dp), intent(in)	zeff )

...

Parameters

mp_rho	...
nchan_s	...
nchan_c	...
zeff	...

Definition at line 508 of file qs_rho0_types.F.

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write_rho0_info()

subroutine, public qs_rho0_types::write_rho0_info	(	type(rho0_mpole_type), pointer	rho0_mpole,
		character(len=*), intent(in)	unit_str,
		integer, intent(in)	output_unit )

...

Parameters

rho0_mpole	...
unit_str	...
output_unit	...

Definition at line 534 of file qs_rho0_types.F.

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