Calculation of the Fermi contact integrals over Cartesian Gaussian-type functions. More...
Functions | |
| subroutine, public | fermi_contact (la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rac, rbc, dab, fcab, ldfc) |
| Purpose: Calculation of the two-center Fermi contact integrals 4/3*pi*[a|delta(r-c)|b] over Cartesian Gaussian-type functions. | |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'ai_fermi_contact' |
Detailed Description
Calculation of the Fermi contact integrals over Cartesian Gaussian-type functions.
- Literature
- S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986)
- History
- Parameters
- ax,ay,az : Angular momentum index numbers of orbital a.
- bx,by,bz : Angular momentum index numbers of orbital b.
- coset : Cartesian orbital set pointer.
- dab : Distance between the atomic centers a and b.
- l{a,b} : Angular momentum quantum number of shell a or b.
- l{a,b}_max: Maximum angular momentum quantum number of shell a or b.
- l{a,b}_min: Minimum angular momentum quantum number of shell a or b.
- rab : Distance vector between the atomic centers a and b.
- rpgf{a,b} : Radius of the primitive Gaussian-type function a or b.
- sab : Shell set of overlap integrals.
- zet{a,b} : Exponents of the Gaussian-type functions a or b.
- zetp : Reciprocal of the sum of the exponents of orbital a and b.
Function Documentation
| subroutine,public ai_fermi_contact::fermi_contact | ( | INTEGER,intent(in) | la_max, |
| INTEGER,intent(in) | la_min, | ||
| INTEGER,intent(in) | npgfa, | ||
| REAL(KIND=dp),dimension(:),intent(in) | rpgfa, | ||
| REAL(KIND=dp),dimension(:),intent(in) | zeta, | ||
| INTEGER,intent(in) | lb_max, | ||
| INTEGER,intent(in) | lb_min, | ||
| INTEGER,intent(in) | npgfb, | ||
| REAL(KIND=dp),dimension(:),intent(in) | rpgfb, | ||
| REAL(KIND=dp),dimension(:),intent(in) | zetb, | ||
| REAL(KIND=dp),dimension(3),intent(in) | rac, | ||
| REAL(KIND=dp),dimension(3),intent(in) | rbc, | ||
| REAL(KIND=dp) | dab, | ||
| REAL(KIND=dp),dimension(ldfc, *),intent(inout) | fcab, | ||
| INTEGER,intent(in) | ldfc | ||
| ) |
Purpose: Calculation of the two-center Fermi contact integrals 4/3*pi*[a|delta(r-c)|b] over Cartesian Gaussian-type functions.
- Date:
- 27.02.2009
- Version:
- 1.0
Definition at line 53 of file ai_fermi_contact.f90.
References orbital_pointers::coset, and mathconstants::pi.
Referenced by qs_fermi_contact::build_fermi_contact_matrix().
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Variable Documentation
| CHARACTER(len=*),parameter,private ai_fermi_contact::moduleN = 'ai_fermi_contact' |
Definition at line 39 of file ai_fermi_contact.f90.
