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| 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. More...
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| 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. More...
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| integer, parameter | molden_const_gbl::max_molden_l = 4 |
| | Maximum GTO L supported by the Molden format. More...
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| 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. More...
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| 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. More...
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| 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. More...
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| character(len= *), parameter | molden_const_gbl::header_molden = '[Molden Format]' |
| | Header defining the Molden file. More...
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| character(len= *), parameter | molden_const_gbl::header_atoms = '[Atoms]' |
| | Header for the Nuclear data section. More...
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| character(len= *), parameter | molden_const_gbl::str_angs = 'Angs' |
| | Units switch. More...
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| character(len= *), parameter | molden_const_gbl::str_au = 'AU' |
| | Units switch. More...
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| character(len= *), parameter | molden_const_gbl::header_gto = '[GTO]' |
| | Header for the GTO basis set section. More...
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| character(len= *), parameter | molden_const_gbl::str_sp = 'sp' |
| | Flag for mixed sp basis set types. More...
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| character(len= *), parameter | molden_const_gbl::header_mo = '[MO]' |
| | Header for the Molecular orbital section. More...
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| character(len= *), parameter | molden_const_gbl::str_ene = 'Ene=' |
| | String defining the line containing the orbital energy. More...
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| character(len= *), parameter | molden_const_gbl::str_sym = 'Sym=' |
| | String defining the line containing the orbital symmetry. More...
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| character(len= *), parameter | molden_const_gbl::str_spin = 'Spin=' |
| | String defining the line containing the particle's spin in the orbital. More...
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| character(len= *), parameter | molden_const_gbl::str_occ = 'Occup=' |
| | String defining the line containing the orbital occupation number. More...
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| character(len= *), parameter | molden_const_gbl::str_5d = '[5D]' |
| | Flag for spherical GTO basis functions of the D-type. More...
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| 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. More...
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| character(len= *), parameter | molden_const_gbl::str_7f = '[7F]' |
| | Flag for spherical GTO basis functions of the F-type. More...
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| character(len= *), parameter | molden_const_gbl::str_5d7f = '[5D7F]' |
| | Flag for spherical GTO basis functions of the D and F-types. More...
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| character(len= *), parameter | molden_const_gbl::str_9g = '[9G]' |
| | Flag for spherical GTO basis functions of the G-type. More...
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| character(len= *), parameter | molden_const_gbl::str_alpha = 'Alpha' |
| | Flag specifying spin up in a given orbital. More...
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| character(len= *), parameter | molden_const_gbl::str_beta = 'Beta' |
| | Flag specifying spin down in a given orbital. More...
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| character(len= *), parameter | molden_const_gbl::form_ene = '(1x,"' // str_ene // '",3x,f10.4)' |
| | Line containing the orbital energy energy. More...
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| character(len= *), parameter | molden_const_gbl::form_sym = '(1x,"' // str_sym // '",3x,i4,".",i1)' |
| | Line containing the orbital symmetry. More...
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| character(len= *), parameter | molden_const_gbl::form_spin = '(1x,"' // str_spin // '",1x,a)' |
| | Line containing the spin of the particle in the orbital. More...
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| character(len= *), parameter | molden_const_gbl::form_occ = '(1x,"' // str_occ // '",3x,f8.6)' |
| | Line containing the orbital occupation number. More...
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| 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. More...
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| character(len= *), parameter | molden_const_gbl::form_gto_prim = '(d18.10,d18.10)' |
| | Line containing the primitive GTO exponent and contraction coefficient. More...
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| 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. More...
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| character(len= *), parameter | molden_const_gbl::form_atom_id = '(1x,i2,1x,i1)' |
| | Line in the GTO basis section containing the nucleus index. More...
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| 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. More...
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