HF.f90 File Reference

Data Types
interface	a_i::a
interface	add_i::add
interface	array_i::array
interface	b_i::b
interface	bwint_i::bwint
interface	bwzeta_i::bwzeta
interface	ca_i::ca
interface	cb_i::cb
interface	data_i::data
interface	de_i::de
interface	dev_i::dev
interface	dyk_i::dyk
interface	ekin_i::ekin
interface	energy_i::energy
interface	enexpr_i::enexpr
interface	eptr_i::eptr
interface	factrl_i::factrl
interface	fk_i::fk
interface	gk_i::gk
interface	grange_i::grange
interface	help_i::help
interface	hl_i::hl
interface	hnorm_i::hnorm
interface	hwf_i::hwf
interface	init_i::init
interface	la_i::la
interface	looktm_i::looktm
interface	lookup_i::lookup
interface	lval_i::lval
interface	menu_i::menu
interface	methd1_i::methd1
interface	nmrvs_i::nmrvs
interface	nodec_i::nodec
interface	orthog_i::orthog
interface	output_i::output
interface	potl_i::potl
interface	quad_i::quad
interface	quadr_i::quadr
interface	quads_i::quads
interface	reform_i::reform
interface	reord_i::reord
interface	rk_i::rk
interface	rlshft_i::rlshft
interface	rme_i::rme
interface	rotate_i::rotate
interface	scale_i::scale
interface	scf_i::scf
interface	search_i::search
interface	sn_i::sn
interface	solve_i::solve
interface	summry_i::summry
interface	vk_i::vk
interface	wavefn_i::wavefn
interface	xch_i::xch
interface	ykf_i::ykf
interface	zk_i::zk

Modules
module	vast_kind_param
module	blume_c
module	coeff_c
module	de_c
module	eav_c
module	estp_c
module	fact_c
module	inout_c
module	label_c
module	param_c
module	radial_c
module	test_c
module	wave_c
module	a_i
module	add_i
module	array_i
module	b_i
module	bwint_i
module	bwzeta_i
module	ca_i
module	cb_i
module	data_i
module	de_i
module	dev_i
module	dyk_i
module	ekin_i
module	energy_i
module	enexpr_i
module	eptr_i
module	factrl_i
module	fk_i
module	gk_i
module	grange_i
module	help_i
module	hl_i
module	hnorm_i
module	hwf_i
module	init_i
module	la_i
module	looktm_i
module	lookup_i
module	lval_i
module	menu_i
module	methd1_i
module	nmrvs_i
module	nodec_i
module	orthog_i
module	output_i
module	potl_i
module	quad_i
module	quadr_i
module	quads_i
module	reform_i
module	reord_i
module	rk_i
module	rlshft_i
module	rme_i
module	rotate_i
module	scale_i
module	scf_i
module	search_i
module	sn_i
module	solve_i
module	summry_i
module	vk_i
module	wavefn_i
module	xch_i
module	ykf_i
module	zk_i

Functions/Subroutines
program	main
real(kind(0.0d0)) function	a (I, J, K)
subroutine	add (C, K, I, J, FIRST)
subroutine	array
real(kind(0.0d0)) function	b (I, J, K)
subroutine	bwint (LC, LO)
real(kind(0.0d0)) function	bwzeta (I1)
real(kind(0.0d0)) function	ca (L, K)
real(kind(0.0d0)) function	cb (L, LP, K)
subroutine	data
subroutine	de (I1)
subroutine	dev (IEL, L, Q, I, DONE)
subroutine	dyk (I, J, K)
real(kind(0.0d0)) function	ekin (I, II, REL)
subroutine	energy (ETOTAL)
subroutine	enexpr (TERM, DONE)
subroutine	eptr (EL, ELSYMB, IEL, J2)
subroutine	factrl (NFACT)
real(kind(0.0d0)) function	fk (I, J, K, REL)
real(kind(0.0d0)) function	gk (I, J, K, REL)
subroutine	grange
subroutine	help (CASE)
real(kind(0.0d0)) function	hl (EL, I, J, REL)
real(kind(0.0d0)) function	hnorm (N, L, ZZ)
real(kind(0.0d0)) function	hwf (N, L, ZZ, R)
subroutine	init
subroutine	looktm (L, SL, SEN, Q, IP, NSL)
subroutine	lookup (TAB, P1, P2, IND, NO, KEY)
integer function	lval (SYMBOL)
subroutine	menu
subroutine	methd1 (I)
subroutine	nmrvs (NJ, DELTA, MM, PDE, F)
integer function	nodec (M)
subroutine	orthog
subroutine	output (PRINT)
subroutine	potl (I, REL)
real(kind(0.0d0)) function	quad (I, M, F, G)
real(kind(0.0d0)) function	quadr (I, J, KK)
real(kind(0.0d0)) function	quads (I, J, KK)
subroutine	reform (STR1, STR2)
subroutine	reord (OF, ELC, NWF, IERR)
real(kind(0.0d0)) function	rk (I, J, II, JJ, K, REL)
real(kind(0.0d0)) function	rme (L, LP, K)
subroutine	rotate (I, J)
real(kind(0.0d0)) function	rlshft (I1, I2)
subroutine	scale (ZZ)
subroutine	scf (ETOTAL, SCFTOL, EREL)
subroutine	search (NJ, I)
real(kind(0.0d0)) function	sn (I, J, II, JJ, K)
subroutine	solve (I, FIRST, REL)
subroutine	summry (ET, EREL)
real(kind(0.0d0)) function	vk (I, J, II, JJ, K)
subroutine	wavefn
subroutine	xch (I, IOPT)
subroutine	ykf (I, J, K, REL)
subroutine	zk (I, J, K)

Variables
integer, parameter	vast_kind_param::byte_log = selected_int_kind(2)
integer, parameter	vast_kind_param::short_log = selected_int_kind(4)
integer, parameter	vast_kind_param::long_log = selected_int_kind(18)
integer, parameter	vast_kind_param::byte = selected_int_kind(2)
integer, parameter	vast_kind_param::short = selected_int_kind(4)
integer, parameter	vast_kind_param::long = selected_int_kind(18)
integer, parameter	vast_kind_param::double = selected_real_kind(13)
integer, parameter	vast_kind_param::extended = selected_real_kind(30)
integer, parameter	vast_kind_param::double_ext = selected_real_kind(50)
integer, parameter	vast_kind_param::dble_complex = selected_real_kind(13)
integer, parameter	vast_kind_param::ext_complex = selected_real_kind(30)
real(double), dimension(4)	blume_c::coefn2
real(double), dimension(4)	blume_c::coefnk
real(double), dimension(4)	blume_c::coefvk
integer, dimension(5, 5)	coeff_c::ijptr
real(double), dimension(200)	coeff_c::coef
integer, parameter	de_c::nwfd = 20
integer, parameter	de_c::nod = 220
integer, dimension(nwfd)	de_c::ind
integer	de_c::m
integer	de_c::node
integer	de_c::mk
integer	de_c::kk
integer	de_c::nj
real(double), dimension(nod)	de_c::p2
real(double), dimension(nod)	de_c::hq
real(double), dimension(nod)	de_c::xx
real(double)	de_c::v
real(double)	de_c::b4
real(double)	de_c::cn
real(double)	de_c::c
real(double)	de_c::xy
real(double)	de_c::xp
real(double)	de_c::azz
real(double)	de_c::pp
real(double)	de_c::fn
real(double)	de_c::em
real(double)	de_c::fm
real(double)	de_c::eu
real(double)	de_c::fu
real(double)	de_c::deltae
real(double), dimension(10)	eav_c::cca
real(double), dimension(35)	eav_c::ccb
integer, parameter	estp_c::nwfd = 20
integer, dimension(nwfd)	estp_c::ind
real(double), dimension(nwfd)	estp_c::zz
real(double), dimension(100)	fact_c::gam
integer	inout_c::iuf
integer	inout_c::ouf
integer, parameter	label_c::nwfd = 20
character, dimension(nwfd)	label_c::el
character	label_c::config
character	label_c::atom
character	label_c::term
integer	param_c::no
integer	param_c::nd
integer	param_c::nwf
integer	param_c::np
integer	param_c::ncfg
integer	param_c::ib
integer	param_c::ic
integer	param_c::id
integer	param_c::nscf
integer	param_c::nclosd
real(double)	param_c::h
real(double)	param_c::h1
real(double)	param_c::h3
real(double)	param_c::ch
real(double)	param_c::eh
real(double)	param_c::rho
real(double)	param_c::z
real(double)	param_c::tol
real(double)	param_c::d0
real(double)	param_c::d1
real(double)	param_c::d2
real(double)	param_c::d3
real(double)	param_c::d4
real(double)	param_c::d5
real(double)	param_c::d6
real(double)	param_c::d8
real(double)	param_c::d10
real(double)	param_c::d12
real(double)	param_c::d16
real(double)	param_c::d30
real(double)	param_c::fine
integer, parameter	radial_c::nod = 220
integer, parameter	radial_c::nwfd = 20
integer, dimension(nwfd)	radial_c::l
integer, dimension(nwfd)	radial_c::max
integer, dimension(nwfd)	radial_c::n
real(double), dimension(nod)	radial_c::r
real(double), dimension(nod)	radial_c::rr
real(double), dimension(nod)	radial_c::r2
real(double), dimension(nod, nwfd)	radial_c::p
real(double), dimension(nod)	radial_c::yk
real(double), dimension(nod)	radial_c::yr
real(double), dimension(nod)	radial_c::x
real(double), dimension(nwfd)	radial_c::az
logical	test_c::fail
logical	test_c::omit
logical	test_c::rel
logical	test_c::all
logical	test_c::trace
integer, parameter	wave_c::nod = 220
integer, parameter	wave_c::nwfd = 20
integer, dimension(nwfd)	wave_c::meth
integer, dimension(nwfd)	wave_c::iord
integer	wave_c::ipr
real(double), dimension(nod)	wave_c::pde
real(double), dimension(nwfd)	wave_c::ek
real(double), dimension(nwfd, nwfd)	wave_c::e
real(double), dimension(nwfd)	wave_c::sum
real(double), dimension(nwfd)	wave_c::s
real(double), dimension(nwfd)	wave_c::dpm
real(double), dimension(nwfd)	wave_c::acc
real(double)	wave_c::ed
real(double)	wave_c::azd

Function/Subroutine Documentation

a()

real(kind(0.0d0)) function a	(	integer, intent(in)	I,
		integer, intent(in)	J,
		integer	K
	)

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add()

subroutine add	(	real(double), intent(in)	C,
		integer, intent(in)	K,
		integer, intent(in)	I,
		integer, intent(in)	J,
		logical, intent(in)	FIRST
	)

array()

subroutine array

(

)

b()

real(kind(0.0d0)) function b	(	integer, intent(in)	I,
		integer, intent(in)	J,
		integer	K
	)

bwint()

subroutine bwint	(	integer, intent(in)	LC,
		integer, intent(in)	LO
	)

bwzeta()

real(kind(0.0d0)) function bwzeta

(

integer

I1

)

ca()

real(kind(0.0d0)) function ca	(	integer	L,
		integer	K
	)

cb()

real(kind(0.0d0)) function cb	(	integer	L,
		integer	LP,
		integer	K
	)

data()

subroutine data

(

)

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de()

subroutine de

(

integer, intent(in)

I1

)

dev()

subroutine dev	(	integer	IEL,
		integer, intent(in)	L,
		real(double), intent(in)	Q,
		integer, intent(inout)	I,
		logical, intent(out)	DONE
	)

dyk()

subroutine dyk	(	integer, intent(in)	I,
		integer, intent(in)	J,
		integer, intent(in)	K
	)

ekin()

real(kind(0.0d0)) function ekin	(	integer	I,
		integer	II,
		logical	REL
	)

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energy()

subroutine energy

(

real(double), intent(out)

ETOTAL

)

enexpr()

subroutine enexpr	(	character, intent(in)	TERM,
		logical	DONE
	)

eptr()

subroutine eptr	(	character, dimension(*), intent(in)	EL,
		character, intent(in)	ELSYMB,
		integer, intent(out)	IEL,
		integer	J2
	)

factrl()

subroutine factrl

(

integer, intent(in)

NFACT

)

fk()

real(kind(0.0d0)) function fk	(	integer	I,
		integer	J,
		integer	K,
		logical	REL
	)

gk()

real(kind(0.0d0)) function gk	(	integer	I,
		integer	J,
		integer	K,
		logical	REL
	)

grange()

subroutine grange

(

)

help()

subroutine help

(

integer, intent(in)

CASE

)

hl()

real(kind(0.0d0)) function hl	(	character, dimension(*), intent(in)	EL,
		integer	I,
		integer	J,
		logical, intent(in)	REL
	)

hnorm()

real(kind(0.0d0)) function hnorm	(	integer, intent(in)	N,
		integer, intent(in)	L,
		real(double), intent(in)	ZZ
	)

hwf()

real(kind(0.0d0)) function hwf	(	integer, intent(in)	N,
		integer, intent(in)	L,
		real(double), intent(in)	ZZ,
		real(double), intent(in)	R
	)

init()

subroutine init

(

)

looktm()

subroutine looktm	(	integer, intent(in)	L,
		character, intent(in)	SL,
		character, intent(in)	SEN,
		real(double), intent(in)	Q,
		integer, intent(out)	IP,
		integer, intent(out)	NSL
	)

lookup()

subroutine lookup	(	integer, dimension(*), intent(in)	TAB,
		integer, intent(in)	P1,
		integer, intent(in)	P2,
		integer, intent(out)	IND,
		integer, intent(inout)	NO,
		integer, intent(in)	KEY
	)

lval()

integer function lval

(

character, intent(in)

SYMBOL

)

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main()

program main

(

)

menu()

subroutine menu

(

)

methd1()

subroutine methd1

(

integer

I

)

nmrvs()

subroutine nmrvs	(	integer, intent(in)	NJ,
		real(double), intent(out)	DELTA,
		integer, intent(out)	MM,
		real(double), dimension(nod), intent(inout)	PDE,
		real(double), dimension(nod), intent(in)	F
	)

nodec()

integer function nodec

(

integer, intent(inout)

M

)

orthog()

subroutine orthog

(

)

output()

subroutine output

(

logical, intent(in)

PRINT

)

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potl()

subroutine potl	(	integer	I,
		logical	REL
	)

quad()

real(kind(0.0d0)) function quad	(	integer, intent(in)	I,
		integer, intent(in)	M,
		real(double), dimension(nod), intent(in)	F,
		real(double), dimension(nod), intent(in)	G
	)

quadr()

real(kind(0.0d0)) function quadr	(	integer, intent(in)	I,
		integer, intent(in)	J,
		integer, intent(in)	KK
	)

quads()

real(kind(0.0d0)) function quads	(	integer, intent(in)	I,
		integer, intent(in)	J,
		integer, intent(in)	KK
	)

reform()

subroutine reform	(	character	STR1,
		character, intent(out)	STR2
	)

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reord()

subroutine reord	(	character(len=3), dimension(:)	OF,
		character(len=3)	ELC,
		integer, intent(in)	NWF,
		integer, intent(out)	IERR
	)

rk()

real(kind(0.0d0)) function rk	(	integer	I,
		integer	J,
		integer	II,
		integer	JJ,
		integer	K,
		logical	REL
	)

rlshft()

real(kind(0.0d0)) function rlshft	(	integer, intent(in)	I1,
		integer, intent(in)	I2
	)

rme()

real(kind(0.0d0)) function rme	(	integer, intent(in)	L,
		integer, intent(in)	LP,
		integer, intent(in)	K
	)

rotate()

subroutine rotate	(	integer	I,
		integer	J
	)

scale()

subroutine scale

(

real(double), intent(in)

ZZ

)

scf()

subroutine scf	(	real(double)	ETOTAL,
		real(double), intent(in)	SCFTOL,
		real(double), intent(out)	EREL
	)

search()

subroutine search	(	integer, intent(out)	NJ,
		integer, intent(in)	I
	)

sn()

real(kind(0.0d0)) function sn	(	integer	I,
		integer	J,
		integer	II,
		integer	JJ,
		integer	K
	)

solve()

subroutine solve	(	integer	I,
		logical, intent(in)	FIRST,
		logical	REL
	)

summry()

subroutine summry	(	real(double), intent(in)	ET,
		real(double), intent(in)	EREL
	)

vk()

real(kind(0.0d0)) function vk	(	integer	I,
		integer	J,
		integer	II,
		integer	JJ,
		integer	K
	)

wavefn()

subroutine wavefn

(

)

xch()

subroutine xch	(	integer	I,
		integer, intent(in)	IOPT
	)

ykf()

subroutine ykf	(	integer	I,
		integer	J,
		integer	K,
		logical, intent(in)	REL
	)

zk()

subroutine zk	(	integer, intent(in)	I,
		integer, intent(in)	J,
		integer, intent(in)	K
	)

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