Functions/Subroutines
subroutine, public	process_ang_fact (ang_fact, i, j, k)
	This routine takes a single character string of the type ang_fact and returns the powers of the x, y, z factors in it. More...

Variables
real(kind=cfp), parameter	angstrom_to_au =1.889726131421507_cfp
	Conversion constant from angstroms to a.u. This is the value which Molpro uses when writing the molden file. More...

real(kind=cfp), parameter	cms_thrs = 10e-10_cfp
	Threshold for distance of the CMS from the origin which will trigger recentering of the molecule to the actual center of mass in molden_mod. More...

integer, parameter	max_molden_l = 4
	Maximum GTO L supported by the Molden format. More...

character(len=1), dimension(0:max_molden_l), parameter	gto_typ = (/'s','p','d','f','g'/)
	Supported (by the Molden format) angular types of GTO basis functions. More...

character(len=len_ang_fact), dimension(0:max_molden_l, 1:15), protected	ang_fact
	Definitions of the angular parts of the cartesian gaussians. The order of the angular factors is given by the Molden format. More...

integer, dimension(0:max_molden_l), parameter	cart_shell = (/1,3,6,10,15/)
	How many cartesian functions correspond to the cartesian shell with angular momentum L, i.e. the number of nonzero elements in each row of ang_fact. These numbers can be obtained using the nshell function from the cgto_hgp module. However, we prefer to spell the numbers out explicitly since Molden format can handle only a limited number of L values. These are given by the array gto_typ above: the gto_typ array and cart_shell must always be compatible. More...

character(len= *), parameter	header_molden = '[Molden Format]'
	Header defining the Molden file. More...

character(len= *), parameter	header_atoms = '[Atoms]'
	Header for the Nuclear data section. More...

character(len= *), parameter	str_angs = 'Angs'
	Units switch. More...

character(len= *), parameter	str_au = 'AU'
	Units switch. More...

character(len= *), parameter	header_gto = '[GTO]'
	Header for the GTO basis set section. More...

character(len= *), parameter	str_sp = 'sp'
	Flag for mixed sp basis set types. More...

character(len= *), parameter	header_mo = '[MO]'
	Header for the Molecular orbital section. More...

character(len= *), parameter	str_ene = 'Ene='
	String defining the line containing the orbital energy. More...

character(len= *), parameter	str_sym = 'Sym='
	String defining the line containing the orbital symmetry. More...

character(len= *), parameter	str_spin = 'Spin='
	String defining the line containing the particle's spin in the orbital. More...

character(len= *), parameter	str_occ = 'Occup='
	String defining the line containing the orbital occupation number. More...

character(len= *), parameter	str_5d = '[5D]'
	Flag for spherical GTO basis functions of the D-type. More...

character(len= *), parameter	str_5d10f = '[5D10F]'
	Flag for spherical GTO basis functions of the D-type and cartesian functions of the F-type. More...

character(len= *), parameter	str_7f = '[7F]'
	Flag for spherical GTO basis functions of the F-type. More...

character(len= *), parameter	str_5d7f = '[5D7F]'
	Flag for spherical GTO basis functions of the D and F-types. More...

character(len= *), parameter	str_9g = '[9G]'
	Flag for spherical GTO basis functions of the G-type. More...

character(len= *), parameter	str_alpha = 'Alpha'
	Flag specifying spin up in a given orbital. More...

character(len= *), parameter	str_beta = 'Beta'
	Flag specifying spin down in a given orbital. More...

character(len= *), parameter	form_ene = '(1x,"' // str_ene // '",3x,f10.4)'
	Line containing the orbital energy energy. More...

character(len= *), parameter	form_sym = '(1x,"' // str_sym // '",3x,i4,".",i1)'
	Line containing the orbital symmetry. More...

character(len= *), parameter	form_spin = '(1x,"' // str_spin // '",1x,a)'
	Line containing the spin of the particle in the orbital. More...

character(len= *), parameter	form_occ = '(1x,"' // str_occ // '",3x,f8.6)'
	Line containing the orbital occupation number. More...

character(len= *), parameter	form_gto_head = '(1x,a1,3x,i2,1x,f5.2)'
	Line containing the information on the shell of GTOs: contracted GTO angular type, no. of primitives, 1.00. More...

character(len= *), parameter	form_gto_prim = '(d18.10,d18.10)'
	Line containing the primitive GTO exponent and contraction coefficient. More...

character(len= *), parameter	form_atom = '(a2,1x,i4,1x,i4,1x,3f20.10)'
	Line containing the nuclear data: element name, number, charge, center. More...

character(len= *), parameter	form_atom_id = '(1x,i2,1x,i1)'
	Line in the GTO basis section containing the nucleus index. More...

real(kind=cfp), parameter	s_p_conv_tol = 10e-13_cfp
	The cartesian and the corresponding spherical orbital coefficients for l .le. 1 must be the same (up to a rounding error) since the cartesian GTOs and the spherical GTOs for these shells are the same. This constant defines the precision required on the s,p orbital coefficients when the conversion between the cartesian/spherical representation is performed. It is used to perform sanity checks that the transformation was done correctly. More...

Function/Subroutine Documentation

◆ process_ang_fact()

subroutine, public molden_const_gbl::process_ang_fact	(	character(len=len_ang_fact), intent(in)	ang_fact,
		integer, intent(out)	i,
		integer, intent(out)	j,
		integer, intent(out)	k
	)

This routine takes a single character string of the type ang_fact and returns the powers of the x, y, z factors in it.

Variable Documentation

◆ ang_fact

character(len=len_ang_fact), dimension(0:max_molden_l,1:15), protected molden_const_gbl::ang_fact

Definitions of the angular parts of the cartesian gaussians. The order of the angular factors is given by the Molden format.

◆ angstrom_to_au

real(kind=cfp), parameter molden_const_gbl::angstrom_to_au =1.889726131421507_cfp

Conversion constant from angstroms to a.u. This is the value which Molpro uses when writing the molden file.

Todo:: move this constant to phys_const module?

◆ cart_shell

integer, dimension(0:max_molden_l), parameter molden_const_gbl::cart_shell = (/1,3,6,10,15/)

How many cartesian functions correspond to the cartesian shell with angular momentum L, i.e. the number of nonzero elements in each row of ang_fact. These numbers can be obtained using the nshell function from the cgto_hgp module. However, we prefer to spell the numbers out explicitly since Molden format can handle only a limited number of L values. These are given by the array gto_typ above: the gto_typ array and cart_shell must always be compatible.

◆ cms_thrs

real(kind=cfp), parameter molden_const_gbl::cms_thrs = 10e-10_cfp

Threshold for distance of the CMS from the origin which will trigger recentering of the molecule to the actual center of mass in molden_mod.

◆ form_atom

character(len=*), parameter molden_const_gbl::form_atom = '(a2,1x,i4,1x,i4,1x,3f20.10)'

Line containing the nuclear data: element name, number, charge, center.

◆ form_atom_id

character(len=*), parameter molden_const_gbl::form_atom_id = '(1x,i2,1x,i1)'

Line in the GTO basis section containing the nucleus index.

◆ form_ene

character(len=*), parameter molden_const_gbl::form_ene = '(1x,"' // str_ene // '",3x,f10.4)'

Line containing the orbital energy energy.

◆ form_gto_head

character(len=*), parameter molden_const_gbl::form_gto_head = '(1x,a1,3x,i2,1x,f5.2)'

Line containing the information on the shell of GTOs: contracted GTO angular type, no. of primitives, 1.00.

◆ form_gto_prim

character(len=*), parameter molden_const_gbl::form_gto_prim = '(d18.10,d18.10)'

Line containing the primitive GTO exponent and contraction coefficient.

◆ form_occ

character(len=*), parameter molden_const_gbl::form_occ = '(1x,"' // str_occ // '",3x,f8.6)'

Line containing the orbital occupation number.

◆ form_spin

character(len=*), parameter molden_const_gbl::form_spin = '(1x,"' // str_spin // '",1x,a)'

Line containing the spin of the particle in the orbital.

◆ form_sym

character(len=*), parameter molden_const_gbl::form_sym = '(1x,"' // str_sym // '",3x,i4,".",i1)'

Line containing the orbital symmetry.

◆ gto_typ

character(len=1), dimension(0:max_molden_l), parameter molden_const_gbl::gto_typ = (/'s','p','d','f','g'/)

Supported (by the Molden format) angular types of GTO basis functions.

◆ header_atoms

character(len=*), parameter molden_const_gbl::header_atoms = '[Atoms]'

Header for the Nuclear data section.

◆ header_gto

character(len=*), parameter molden_const_gbl::header_gto = '[GTO]'

Header for the GTO basis set section.

◆ header_mo

character(len=*), parameter molden_const_gbl::header_mo = '[MO]'

Header for the Molecular orbital section.

◆ header_molden

character(len=*), parameter molden_const_gbl::header_molden = '[Molden Format]'

Header defining the Molden file.

◆ max_molden_l

integer, parameter molden_const_gbl::max_molden_l = 4

Maximum GTO L supported by the Molden format.

◆ s_p_conv_tol

real(kind=cfp), parameter molden_const_gbl::s_p_conv_tol = 10e-13_cfp

The cartesian and the corresponding spherical orbital coefficients for l .le. 1 must be the same (up to a rounding error) since the cartesian GTOs and the spherical GTOs for these shells are the same. This constant defines the precision required on the s,p orbital coefficients when the conversion between the cartesian/spherical representation is performed. It is used to perform sanity checks that the transformation was done correctly.

◆ str_5d

character(len=*), parameter molden_const_gbl::str_5d = '[5D]'

Flag for spherical GTO basis functions of the D-type.

◆ str_5d10f

character(len=*), parameter molden_const_gbl::str_5d10f = '[5D10F]'

Flag for spherical GTO basis functions of the D-type and cartesian functions of the F-type.

◆ str_5d7f

character(len=*), parameter molden_const_gbl::str_5d7f = '[5D7F]'

Flag for spherical GTO basis functions of the D and F-types.

◆ str_7f

character(len=*), parameter molden_const_gbl::str_7f = '[7F]'

Flag for spherical GTO basis functions of the F-type.

◆ str_9g

character(len=*), parameter molden_const_gbl::str_9g = '[9G]'

Flag for spherical GTO basis functions of the G-type.

◆ str_alpha

character(len=*), parameter molden_const_gbl::str_alpha = 'Alpha'

Flag specifying spin up in a given orbital.

◆ str_angs

character(len=*), parameter molden_const_gbl::str_angs = 'Angs'

Units switch.

◆ str_au

character(len=*), parameter molden_const_gbl::str_au = 'AU'

Units switch.

◆ str_beta

character(len=*), parameter molden_const_gbl::str_beta = 'Beta'

Flag specifying spin down in a given orbital.

◆ str_ene

character(len=*), parameter molden_const_gbl::str_ene = 'Ene='

String defining the line containing the orbital energy.

◆ str_occ

character(len=*), parameter molden_const_gbl::str_occ = 'Occup='

String defining the line containing the orbital occupation number.

◆ str_sp

character(len=*), parameter molden_const_gbl::str_sp = 'sp'

Flag for mixed sp basis set types.

◆ str_spin

character(len=*), parameter molden_const_gbl::str_spin = 'Spin='

String defining the line containing the particle's spin in the orbital.

◆ str_sym

character(len=*), parameter molden_const_gbl::str_sym = 'Sym='

String defining the line containing the orbital symmetry.

Functions/Subroutines

Variables