C++ Backend API

Class Hierarchy

• • Struct libint_arg_t
  • Class GB1DMGridDensityFn
  • Class GB1DMGridFn
  • Class GB1DMGridGGAFn
  • Class GB1DMGridGradientFn
  • Class GB1DMGridHessianFn
  • Class GB1DMGridKineticFn
  • Class GB1DMGridMGGAFn
  • Class GB1ExpGridFn
  • Class GB1ExpGridOrbGradientFn
  • Class GB1ExpGridOrbitalFn
  • Class GB1GridFn
  • Class GB2AttractionIntegral
  • Class GB2DMGridFn
  • Class GB2DMGridHartreeFn
  • Class GB2ErfAttractionIntegral
  • Class GB2GaussAttractionIntegral
  • Class GB2Integral
  • Class GB2KineticIntegral
  • Class GB2MomentIntegral
  • Class GB2NuclearAttractionIntegral
  • Class GB2OverlapIntegral
  • Class GB4DeltaIntegralLibInt
  • Class GB4DIntegralLibInt
  • Class GB4ElectronRepulsionIntegralLibInt
  • Class GB4ErfIntegralLibInt
  • Class GB4GaussIntegralLibInt
  • Class GB4Integral
  • Class GB4IntegralLibInt
  • Class GB4IntegralWrapper
  • Class GB4IntraDensIntegralLibInt
  • Class GB4RAlphaIntegralLibInt
  • Class GBasis
  • Class GBCalculator
  • Class GOBasis
  • Class IterGB1
  • Class IterGB2
  • Class IterGB4
  • Class IterPow1
  • Class IterPow2

File Hierarchy

• • Directory gbasis
    • File boys.h
    • File calc.h
    • File cartpure.h
    • File cholesky.h
    • File common.h
    • File fns.h
    • File gbasis.h
    • File gbw.h
    • File ints.h
    • File iter_gb.h
    • File iter_pow.h
    • File nucpot.h

Full API

Classes and Structs

• Struct libint_arg_t
  • Struct Documentation

• Class GB1DMGridDensityFn
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB1DMGridFn
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation

• Class GB1DMGridGGAFn
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB1DMGridGradientFn
  • Inheritance Relationships
    • Base Type
    • Derived Type
  • Class Documentation

• Class GB1DMGridHessianFn
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB1DMGridKineticFn
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB1DMGridMGGAFn
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB1ExpGridFn
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation

• Class GB1ExpGridOrbGradientFn
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB1ExpGridOrbitalFn
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB1GridFn
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation

• Class GB2AttractionIntegral
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation

• Class GB2DMGridFn
  • Inheritance Relationships
    • Base Type
    • Derived Type
  • Class Documentation

• Class GB2DMGridHartreeFn
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB2ErfAttractionIntegral
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB2GaussAttractionIntegral
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB2Integral
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation

• Class GB2KineticIntegral
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB2MomentIntegral
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB2NuclearAttractionIntegral
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB2OverlapIntegral
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB4DeltaIntegralLibInt
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB4DIntegralLibInt
  • Inheritance Relationships
    • Base Type
    • Derived Type
  • Class Documentation

• Class GB4ElectronRepulsionIntegralLibInt
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB4ErfIntegralLibInt
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB4GaussIntegralLibInt
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB4Integral
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation

• Class GB4IntegralLibInt
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation

• Class GB4IntegralWrapper
  • Class Documentation

• Class GB4IntraDensIntegralLibInt
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GB4RAlphaIntegralLibInt
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class GBasis
  • Inheritance Relationships
    • Derived Type
  • Class Documentation

• Class GBCalculator
  • Inheritance Relationships
    • Derived Types
  • Class Documentation

• Class GOBasis
  • Inheritance Relationships
    • Base Type
  • Class Documentation

• Class IterGB1
  • Class Documentation

• Class IterGB2
  • Class Documentation

• Class IterGB4
  • Class Documentation

• Class IterPow1
  • Class Documentation

• Class IterPow2
  • Class Documentation

Functions

• Function binom
  • Function Documentation

• Function boys_function
  • Function Documentation

• Function boys_function_array
  • Function Documentation

• Function cart_to_pure_low
  • Function Documentation

• Function cholesky
  • Function Documentation

• Function cit
  • Function Documentation

• Function compute_gpt_center
  • Function Documentation

• Function compute_grid_nucpot
  • Function Documentation

• Function dist_sq
  • Function Documentation

• Function dtaylor
  • Function Documentation

• Function fac
  • Function Documentation

• Function fac2
  • Function Documentation

• Function gb_overlap_int1d
  • Function Documentation

• Function get_max_shell_type
  • Function Documentation

• Function get_shell_nbasis
  • Function Documentation

• Function gob_cart_normalization
  • Function Documentation

• Function gob_pure_normalization
  • Function Documentation

• Function gpt_coeff
  • Function Documentation

• Function iter_pow1_inc
  • Function Documentation

• Function jfac
  • Function Documentation

• Function nuclear_attraction_helper
  • Function Documentation

Defines

• Define BOYS_MAX_M
  • Define Documentation

• Define MAX_NCART_CUMUL
  • Define Documentation

• Define MAX_NCART_CUMUL_D
  • Define Documentation

• Define MAX_NCART_CUMUL_DD
  • Define Documentation

• Define MAX_SHELL_TYPE
  • Define Documentation

Directories

• Directory gbasis
  • Files

Files

• File boys.h
  • Definition (gbasis/boys.h)
    • Program Listing for File boys.h
  • Includes
  • Functions
  • Defines

• File calc.h
  • Definition (gbasis/calc.h)
    • Program Listing for File calc.h
  • Included By
  • Classes

• File cartpure.h
  • Definition (gbasis/cartpure.h)
    • Program Listing for File cartpure.h
  • Functions

• File cholesky.h
  • Definition (gbasis/cholesky.h)
    • Program Listing for File cholesky.h
  • Includes
  • Functions

• File common.h
  • Definition (gbasis/common.h)
    • Program Listing for File common.h
  • Included By
  • Functions
  • Defines

• File fns.h
  • Definition (gbasis/fns.h)
    • Program Listing for File fns.h
  • Detailed Description
  • Includes
  • Included By
  • Classes

• File gbasis.h
  • Definition (gbasis/gbasis.h)
    • Program Listing for File gbasis.h
  • Includes
  • Included By
  • Classes
  • Functions

• File gbw.h
  • Definition (gbasis/gbw.h)
    • Program Listing for File gbw.h
  • Includes
  • Included By
  • Classes

• File ints.h
  • Definition (gbasis/ints.h)
    • Program Listing for File ints.h
  • Detailed Description
  • Includes
  • Included By
  • Classes

• File iter_gb.h
  • Definition (gbasis/iter_gb.h)
    • Program Listing for File iter_gb.h
  • Includes
  • Classes

• File iter_pow.h
  • Definition (gbasis/iter_pow.h)
    • Program Listing for File iter_pow.h
  • Included By
  • Classes
  • Functions

• File nucpot.h
  • Definition (gbasis/nucpot.h)
    • Program Listing for File nucpot.h
  • Functions