mulliken::mulliken_charges Interface Reference

Public Member Functions
subroutine	mulliken_charges_a (p_matrix, s_matrix, para_env, particle_set, qs_kind_set, scr, title)
	print the mulliken charges to scr on ionode
subroutine	mulliken_charges_b (p_matrix, s_matrix, para_env, mcharge)
	...
subroutine	mulliken_charges_c (p_matrix, s_matrix, para_env, mcharge, dmcharge)
	...
subroutine	mulliken_charges_s (p_matrix, s_matrix, para_env, mcharge)
	...
subroutine	mulliken_charges_akp (p_matrix_kp, s_matrix_kp, para_env, particle_set, qs_kind_set, scr, title)
	print the mulliken charges to scr on ionode
subroutine	mulliken_charges_bkp (p_matrix_kp, s_matrix_kp, para_env, mcharge)
	...
subroutine	mulliken_charges_ckp (p_matrix_kp, s_matrix_kp, para_env, mcharge, dmcharge)
	...

Detailed Description

Definition at line 36 of file mulliken.F.

Member Function/Subroutine Documentation

mulliken_charges_a()

subroutine mulliken::mulliken_charges::mulliken_charges_a	(	type(dbcsr_p_type), dimension(:), pointer	p_matrix,
		type(dbcsr_type), pointer	s_matrix,
		type(mp_para_env_type), pointer	para_env,
		type(particle_type), dimension(:), pointer	particle_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		integer	scr,
		character(len=*)	title
	)

print the mulliken charges to scr on ionode

Parameters

p_matrix,s_matrix,para_env	...
s_matrix	...
para_env	...
particle_set	(needed for Z)
qs_kind_set	...
scr	unit for output
title	...

History

06.2004 adapted to remove explicit matrix multiply [Joost VandeVondele]

Definition at line 377 of file mulliken.F.

Here is the call graph for this function:

mulliken_charges_b()

subroutine mulliken::mulliken_charges::mulliken_charges_b	(	type(dbcsr_p_type), dimension(:), pointer	p_matrix,
		type(dbcsr_type), pointer	s_matrix,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:, :), pointer	mcharge
	)

...

Parameters

p_matrix	...
s_matrix	...
para_env	...
mcharge	...

Definition at line 419 of file mulliken.F.

Here is the call graph for this function:

mulliken_charges_c()

subroutine mulliken::mulliken_charges::mulliken_charges_c	(	type(dbcsr_p_type), dimension(:), pointer	p_matrix,
		type(dbcsr_p_type), dimension(:), pointer	s_matrix,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:, :), pointer	mcharge,
		real(kind=dp), dimension(:, :), pointer	dmcharge
	)

...

Parameters

p_matrix	...
s_matrix	...
para_env	...
mcharge	...
dmcharge	...

Definition at line 448 of file mulliken.F.

mulliken_charges_s()

subroutine mulliken::mulliken_charges::mulliken_charges_s	(	type(dbcsr_type)	p_matrix,
		type(dbcsr_type)	s_matrix,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:)	mcharge
	)

...

Parameters

p_matrix	...
s_matrix	...
para_env	...
mcharge	...

Definition at line 475 of file mulliken.F.

mulliken_charges_akp()

subroutine mulliken::mulliken_charges::mulliken_charges_akp	(	type(dbcsr_p_type), dimension(:, :), pointer	p_matrix_kp,
		type(dbcsr_p_type), dimension(:, :), pointer	s_matrix_kp,
		type(mp_para_env_type), pointer	para_env,
		type(particle_type), dimension(:), pointer	particle_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		integer	scr,
		character(len=*)	title
	)

print the mulliken charges to scr on ionode

Parameters

p_matrix_kp	...
s_matrix_kp	...
para_env	...
particle_set	(needed for Z)
qs_kind_set	...
scr	unit for output
title	...

History

06.2004 adapted to remove explicit matrix multiply [Joost VandeVondele]

Definition at line 505 of file mulliken.F.

Here is the call graph for this function:

mulliken_charges_bkp()

subroutine mulliken::mulliken_charges::mulliken_charges_bkp	(	type(dbcsr_p_type), dimension(:, :), pointer	p_matrix_kp,
		type(dbcsr_p_type), dimension(:, :), pointer	s_matrix_kp,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:, :), pointer	mcharge
	)

...

Parameters

p_matrix_kp	...
s_matrix_kp	...
para_env	...
mcharge	...

Definition at line 556 of file mulliken.F.

Here is the call graph for this function:

mulliken_charges_ckp()

subroutine mulliken::mulliken_charges::mulliken_charges_ckp	(	type(dbcsr_p_type), dimension(:, :), pointer	p_matrix_kp,
		type(dbcsr_p_type), dimension(:, :), pointer	s_matrix_kp,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:, :), pointer	mcharge,
		real(kind=dp), dimension(:, :), pointer	dmcharge
	)

...

Parameters

p_matrix_kp	...
s_matrix_kp	...
para_env	...
mcharge	...
dmcharge	...

Definition at line 604 of file mulliken.F.

---

The documentation for this interface was generated from the following file:

• mulliken.F