OCaml Design Frames/Basis Function Domain

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Entity Name[edit]

  • Basisfunction Set

to be continued by ~~

  • Abbreviation Bfs
  • Acronym Hilbert Space Basis Function Set
  • Symbol \varphi
  • Context Function Basis

Description[edit]

the Domain where Basis Function are defined

OCaml Design steps[edit]

function and prototype

Label types[edit]

Label types for Basis Function Set
Label type abbreviation description
basisfunction_set_m_indexed
bfs_m

Szabo's notation {\varphi}^i_{c,n,l,m}(\vec r,\vec R_c)
Set of AO function. Belongs to Tree Closure
indexed by m in basisfunction_set_l_indexed

basisfunction_set_l_indexed
bfs_l

gathers all magnetic quantum number m
belongs to Tree Body
indexed by l in basisfunction_set_n_indexed

basisfunction_set_n_indexed
bfs_n

gathers all azimuth quantum number l
belongs to Tree Body
indexed by n in basisfunction_set_c_indexed

basisfunction_set_c_indexed
bfs_c

gathers all principal quantum number n
belongs to Tree Body
indexed by c the center index in basisfunction_set_full.

basisfunction_set_full

bfs_full

The whole molecular set of Hilbert Space Basis Functions
belongs to Tree Body
gathers all center indices c indexed by basisset symbol



Note
the basissets are organized with the following indices sequence : c, l, n, m

Container types[edit]

Value type[edit]

  • its value is ...

Domain membership properties[edit]

  • to be a Complex or Real function of 1 particle coordinates used to span a Functional Hilbert Space or any Set of them.
  • no spin

Notations[edit]

Szabo's notation {\varphi}^i_{c,n,l,m}(\vec r,\vec R_c)
individual AO
indexed by m in hsbf_m

Linked Obsolete Documents[edit]

  {[          Characteristic           Composition                                           OCaml Label Type
   Pack    <-> c ( Center )            loop on all n of basisset of c                        Basisfunction_body_set_centered_c_indexed
   Cluster <-> n ( Shell Ordinal )     loop on all l of with l = 0,.., n-1 in basisset of c  Basisfunction_body_set_centered_l_indexed
   Bundle  <-> n,l ( Shell Name )      loop on all m : -l to +l                              basisfunction_body_set_centered_m_indexed
   Single  <-> l,m ( Quantum Numbers ) loop on all expanded_xfp of basisset of c,l,n         basisfunction_body_set_centered_full
   ]}

Examples[edit]

to Tree Hsbf Sto 3g Oh2

                                                        Oh2 example Sto_3g
   
mol                                                         molecule
                                                              Oh2                                                     Sh2
                                         /                                            \
bas                           basisset                                                  basisset
                               Sto_3g                                                     Vtz 
                              molbasis                            
                      /                       \       \
c                  pack                       pack      pack     
                     o                          h1       h2        
            /               \                   |        |
l        cluster            cluster           cluster  cluster 
           o_s                o_p              h1_s     h2_s
         /     \                |                |        |
n     bundle  bundle          bundle           bundle   bundle
      o_1s    o_2s             o_2p            h1_1s    h2_1s
       |       |            /   |    \           |        |
m     single  single  single  single  single  single   single
      o_1s    o_2s    o_2p+1  o_2p_0  o_2p-1  h1_1s    h2_1s

Comments[edit]

?

PNG Diagrams[edit]

  • Types hierarchy for the Top of Basisfunction Set
  • Types hierarchy for the Body of Basisfunction Set
  • Types hierarchy for the Closure of Basisfunction Set

UML diagram[edit]

Bibliography[edit]

Related Entities[edit]

Functionnalities[edit]

Qualities[edit]

Critics[edit]

Tests[edit]

src/test/tx.ml

Links[edit]

Frames files[edit]

First OCaml Version[edit]

Last OCaml Version[edit]

  • by ~~~~

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