parameters.F90 File Reference

Global variable declarations. More...

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Data Types
type	at
type	mol
type	ring
type	pixel
type	lattice

Modules
module	parameters

Variables
logical	pbc =.false.
logical	frac =.false.
logical	nohp =.false.
logical	abab =.false.
logical	aaaa =.false.
logical	acac =.false.
logical	isolated =.false.
logical	tomo =.false.
logical	calc_rings =.false.
logical	calc_r0 =.false.
logical	calc_r1 =.false.
logical	calc_r2 =.false.
logical	calc_r3 =.false.
logical	calc_r4 =.false.
logical	calc_prings =.false.
logical	calc_strings =.false.
logical	ring_p1 =.false.
logical	ring_p2 =.false.
logical	ring_p3 =.false.
logical	ring_p4 =.false.
logical	ring_p5 =.false.
logical	overall_cubic =.false.
logical	factatring =.false.
logical	factatpna =.false.
logical	factatrmax =.false.
logical	factatrmin =.false.
logical	runsearch
logical	addspec
logical	doampat =.false.
logical	saut
logical	ssaut
logical	found
logical	pathout
logical	firr
logical	pirr
logical	homo
logical	dosearch
logical	tbr =.false.
logical	alc =.false.
logical	no_homo =.false.
logical	allrings =.false.
integer	h =0
integer	i =0
integer	j =0
integer	k =0
integer	l =0
integer	m =0
integer	n =0
integer	o =0
integer	p =0
integer	r =0
integer	t =0
integer	u =0
integer	v =0
integer	noa
integer	nob
integer	noc
integer	nod
integer	noe
integer	counter
integer	rate_count
integer	max_count
integer	nsub
integer	ntsub
integer	tsub
integer	err
integer	nl
integer	nc
integer	nsi
integer	nsj
integer	number_of_i
integer	dtv
integer	nbonds
integer	anbonds
integer	ndx
integer	nbx
integer	idr
integer	gr_index
integer	sum_index
integer	ang_i
integer	finish
integer	indexmsf
integer	id1
integer	id2
integer	id
integer	gtbsize
integer	spirr
integer	l_tot
integer	la_tot
integer	numa
integer	sc
integer	path
integer	nnp
integer	nna
integer	loa
integer	lob
integer	loc
integer	maxat
integer	minat
integer	maxst
integer	minst
integer	grnum
integer	sqnum
integer	sknum
integer	gqnum
integer	bdnum
integer	annum
integer	rinum
integer	chnum
integer	shnum
integer	msnum
integer	ab
integer	abc
integer	na
integer	number_of_a
integer	nsp
integer	nsp_by_step
integer	ns
integer	nos
integer	nstp
integer	nsbg
integer	taillr
integer	tailld
integer	taille
integer	taillh
integer	taillt
integer	taillc
integer	tlt
integer	ntlt
integer	number_of_qmod
integer	number_of_qvect
integer	ltlt
integer	ncells
integer	idgr =0
integer	idsq =1
integer	idsk =2
integer	idgrfft =3
integer	idbd =4
integer	idan =5
integer	idri =6
integer	idch =7
integer	idsp =8
integer	idmsd =9
integer	maxn =20
integer	molats
integer	molstep
integer	molcounter
integer	tmbs
integer, dimension(:), allocatable	lot
integer, dimension(:), allocatable	nbspbs
integer, dimension(:), allocatable	atomid
integer, dimension(3)	isize
integer, dimension(:), allocatable	degeneracy
integer, dimension(:), allocatable	mibs
integer, dimension(:), allocatable	tot_gsa
integer, dimension(:), allocatable	ntetra
integer, dimension(:), allocatable	lp_geom
integer, dimension(:), allocatable	togl
integer, dimension(:), allocatable	tigl
integer, dimension(:), allocatable	lgsa
integer, dimension(:), allocatable	ngsa
integer, dimension(:), allocatable	rpat
integer, dimension(:), allocatable	cpat
integer, dimension(:), allocatable	mol_atoms
integer, dimension(:), allocatable	res_list
integer, dimension(:), allocatable	apna
integer, dimension(:), allocatable	spna
integer, dimension(:), allocatable	valid
integer, dimension(:), allocatable	queue
integer, dimension(:), allocatable	ringstat
integer, dimension(:), allocatable	npring
integer, dimension(:), allocatable	matdist
integer, dimension(:,:), allocatable	lt_geom
integer, dimension(:,:), allocatable	geom_la
integer, dimension(:,:), allocatable	tot_geomsa
integer, dimension(:,:), allocatable	tetra
integer, dimension(:,:), allocatable	tiida
integer, dimension(:,:), allocatable	tisp
integer, dimension(:,:), allocatable	contj
integer, dimension(:,:), allocatable	cort
integer, dimension(:,:), allocatable	edget
integer, dimension(:,:), allocatable	deft
integer, dimension(:,:), allocatable	corta
integer, dimension(:,:), allocatable	edgeta
integer, dimension(:,:), allocatable	defta
integer, dimension(:,:), allocatable	tda
integer, dimension(:,:), allocatable, target	indr
integer, dimension(:,:), allocatable, target	nring
integer, dimension(:,:), allocatable	vpat
integer, dimension(:,:), allocatable	indrat
integer, dimension(:,:), allocatable	nirrat
integer, dimension(:,:), allocatable	nirr
integer, dimension(:,:), allocatable	atrmsx
integer, dimension(:,:), allocatable	atrmsn
integer, dimension(:,:), allocatable	ampat
integer, dimension(:,:), allocatable	atrmax
integer, dimension(:,:), allocatable	atrmin
integer, dimension(:,:), allocatable	maxpna
integer, dimension(:,:), allocatable	minpna
integer, dimension(:,:), allocatable	pring
integer, dimension(:,:), allocatable	querng
integer, dimension(:,:), allocatable	vref
integer, dimension(:,:), allocatable	pringord
integer, dimension(:,:,:), allocatable	la_count
integer, dimension(:,:,:), allocatable	corner
integer, dimension(:,:,:), allocatable	edge
integer, dimension(:,:,:), allocatable	def
integer, dimension(:,:,:), allocatable	cornera
integer, dimension(:,:,:), allocatable	edgea
integer, dimension(:,:,:), allocatable	defa
integer, dimension(:,:,:), allocatable	tdsa
integer, dimension(:,:,:), allocatable	voisj
integer, dimension(:,:,:), allocatable	statbd
integer, dimension(:,:,:), allocatable	indring
integer, dimension(:,:,:), allocatable	indsring
integer, dimension(:,:,:), allocatable	lirr
integer, dimension(:,:,:), allocatable	atring
integer, dimension(:,:,:), allocatable	atpna
integer, dimension(:,:,:), allocatable	matpna
integer, dimension(:,:,:), allocatable	stpna
integer, dimension(:,:,:), allocatable	pna
integer, dimension(:,:,:), allocatable	sna
integer, dimension(:,:,:), allocatable, target	ringsaved
integer, dimension(:,:,:), allocatable, target	sringsaved
integer, dimension(:,:,:,:), allocatable, target	ringord
integer, dimension(:,:,:,:), allocatable, target	sringord
character(len=15)	sdate
character(len=15)	stime
character(len=15)	szone
character(len=15)	edate
character(len=15)	etime
character(len=15)	ezone
character(len=9)	progname ="ATOMES"
character(len=2)	choose
character(len=2)	a1
character(len=2)	a2
character(len=2)	atot
character(len=20)	nom_tmp
character(len=15)	ntmp
character(len=15)	ntmp2
character(len=15)	ntmp3
character(len=15)	nstep
character(len=15)	nomx
character(len=15)	nomy
character(len=15)	nom
character(len=15)	nom1
character(len=15)	nom2
character(len=15)	nom3
character(len=15)	nom4
character(len=40)	nomsys
character(len=40)	noms
character(len=16)	spind
character(len=20)	alc_tab
character(len=2), dimension(:), allocatable	tl
character(len=2), dimension(:), allocatable	ftab
character(len=2), dimension(:), allocatable	tab_of_type
character(len=2), dimension(:), allocatable	label
character(len=15), dimension(:), allocatable	elemid
character(len=12), dimension(:,:), allocatable	liste_geoms
character(len=12), dimension(:,:,:), allocatable	lgeo
double precision	ltemp
double precision	w =0.0d0
double precision	x =0.0d0
double precision	y =0.0d0
double precision	z =0.0d0
double precision, parameter	pi =acos(-1.0)
double precision, parameter	avogadro =6.02214179d0
double precision, parameter	angtobohr =0.52917721
double precision	p1
double precision	p2
double precision	p3
double precision	time_tot
double precision	tstat
double precision	mbox
double precision	boxs2
double precision	base
double precision	teta
double precision	dc
double precision	delta_ang
double precision	meanvol
double precision	total_density
double precision	real_density
double precision	freevol
double precision	ecfreev
double precision	dij
double precision	dil
double precision	vij
double precision	gr_cutoff
double precision	cutf
double precision	phi
double precision	sinus_phi
double precision	norm_tot
double precision	delta_q
double precision	rmax
double precision	sinus_fact_rmax
double precision	fact_rmax
double precision	sigma_liss
double precision	qvmod
double precision	qvmax
double precision	qvmin
double precision, dimension(3)	rij
double precision, dimension(3)	ril
double precision, dimension(3)	rim
double precision, dimension(3)	dab
double precision, dimension(3)	var
double precision, dimension(3)	r2ij
double precision, dimension(3)	r2cor
double precision, dimension(3)	rcm
double precision, dimension(3)	rcm2
double precision, dimension(:), allocatable	s_length
double precision, dimension(:), allocatable	mass
double precision, dimension(:), allocatable	m_ss
double precision, dimension(:), allocatable	rvdw
double precision, dimension(:), allocatable	r_dw
double precision, dimension(:), allocatable	dcte
double precision, dimension(:), allocatable	dist_ij
double precision, dimension(:), allocatable	dist_ji
double precision, dimension(:), allocatable	cmoy
double precision, dimension(:), allocatable	xi
double precision, dimension(:), allocatable	mtabl
double precision, dimension(3)	cutfv
double precision, dimension(3)	pmin
double precision, dimension(3)	pmax
double precision, dimension(:), allocatable	mac
double precision, dimension(:), allocatable	sa_count
double precision, dimension(:), allocatable	eabl
double precision, dimension(:), allocatable	cabl
double precision, dimension(:), allocatable	dabl
double precision, dimension(:), allocatable	etabl
double precision, dimension(:), allocatable	ctabl
double precision, dimension(:), allocatable	dtabl
double precision, dimension(:), allocatable	ectabl
double precision, dimension(:), allocatable	tdtabl
double precision, dimension(:), allocatable	r_point
double precision, dimension(:), allocatable	grtab
double precision, dimension(:), allocatable	grtot
double precision, dimension(:), allocatable	ggrtot
double precision, dimension(:), allocatable	drn
double precision, dimension(:), allocatable	trn
double precision, dimension(:), allocatable	xgrtot
double precision, dimension(:), allocatable	xggrtot
double precision, dimension(:), allocatable	drx
double precision, dimension(:), allocatable	trx
double precision, dimension(:), allocatable	shell_vol
double precision, dimension(2)	gd
double precision, dimension(2)	gn
double precision, dimension(2)	go
double precision, dimension(2)	c_box
double precision, dimension(:), allocatable	nscattl
double precision, dimension(:), allocatable	xscattl
double precision, dimension(:), allocatable	s
double precision, dimension(:), allocatable	xs
double precision, dimension(:), allocatable	gr_t
double precision, dimension(:), allocatable	q_point
double precision, dimension(:), allocatable	k_point
double precision, dimension(:), allocatable	fnbspbs
double precision, dimension(:), allocatable	modq
double precision, dimension(:), allocatable	qvectx
double precision, dimension(:), allocatable	qvecty
double precision, dimension(:), allocatable	qvectz
double precision, dimension(:), allocatable	cij
double precision, dimension(:), allocatable	sik
double precision, dimension(:), allocatable	gfft
double precision, dimension(:), allocatable	dfft
double precision, dimension(:), allocatable	r_pfft
double precision, dimension(:), allocatable	tdfft
double precision, dimension(:), allocatable	moypur
double precision, dimension(:), allocatable	moyred
double precision, dimension(:), allocatable	moypat
double precision, dimension(:), allocatable	moyrat
double precision, dimension(:), allocatable	ectype
double precision, dimension(:), allocatable	ectyp
double precision, dimension(:), allocatable	ectypat
double precision, dimension(:), allocatable	ectat
double precision, dimension(:), allocatable	irred
double precision, dimension(:), allocatable	red
double precision, dimension(:), allocatable	redat
double precision, dimension(:), allocatable	irrat
double precision, dimension(:), allocatable	totpstep
double precision, dimension(:), allocatable	rnamax
double precision, dimension(:), allocatable	rnamin
double precision, dimension(:), allocatable	evmax
double precision, dimension(:), allocatable	evmin
double precision, dimension(:,:), allocatable	epna
double precision, dimension(:,:), allocatable	poa
double precision, dimension(:,:), allocatable	pob
double precision, dimension(:,:), allocatable	ma_count
double precision, dimension(:,:), allocatable	num_gsa
double precision, dimension(:,:), allocatable	gr_cut
double precision, dimension(:,:), allocatable	gr_tmp
double precision, dimension(:,:), allocatable	btij
double precision, dimension(:,:), allocatable	etype
double precision, dimension(:,:), allocatable	ctype
double precision, dimension(:,:), allocatable	detype
double precision, dimension(:,:), allocatable	etypea
double precision, dimension(:,:), allocatable	ctypea
double precision, dimension(:,:), allocatable	detypea
double precision, dimension(:,:), allocatable	etda
double precision, dimension(:,:), allocatable	qvect
double precision, dimension(:,:), allocatable	drift
double precision, dimension(:,:), allocatable	cor
double precision, dimension(:,:), allocatable	d2i
double precision, dimension(:,:), allocatable	d2inac
double precision, dimension(:,:,:), allocatable	fullpos
double precision, dimension(:,:,:), allocatable	fullvel
double precision, dimension(:,:,:), allocatable	nfullpos
double precision, dimension(:,:,:), allocatable	nfpos
double precision, dimension(:,:,:), allocatable	ecart_type
double precision, dimension(:,:,:), allocatable	gr_ij
double precision, dimension(:,:,:), allocatable	ggr_ij
double precision, dimension(:,:,:), allocatable	dn_ij
double precision, dimension(:,:,:), allocatable	gqbt
double precision, dimension(:,:,:), allocatable	sij
double precision, dimension(:,:,:), allocatable	spij
double precision, dimension(:,:,:), allocatable	ss_ij
double precision, dimension(:,:,:), allocatable	fzsij
double precision, dimension(:,:,:), allocatable	d2ij
double precision, dimension(:,:,:), allocatable	d2ijnac
double precision, dimension(:,:,:), allocatable	d2dir
double precision, dimension(:,:,:), allocatable	d2dirnac
double precision, dimension(:,:,:), allocatable	cornac
double precision, dimension(:,:,:,:), allocatable	gij
double precision, dimension(:,:,:,:), allocatable	dn
type(pixel), dimension(:), allocatable	thepix
type(pixel), dimension(:), allocatable	testpix
type(lattice), dimension(:), allocatable, target	the_box
type(lattice), pointer	nbox

Detailed Description

Global variable declarations.

Author

Sébastien Le Roux sebas.nosp@m.tien.nosp@m..lero.nosp@m.ux@i.nosp@m.pcms..nosp@m.unis.nosp@m.tra.f.nosp@m.r

Definition in file parameters.F90.