orbitals_base::makehybridatomicorbital Interface Reference
Public Member Functions | |
| subroutine | makehybridatomicorbital_from_array_noid (coefs, atom, hybridOrbital) |
| Creates a new hybrid orbital with the expansion coefficients (in an array). More... | |
| subroutine | makehybridatomicorbital_from_array_ptr_noid (coefs, atom, hybridOrbital) |
| Creates a new hybrid orbital with the expansion coefficients pointing to the given data locations. More... | |
| subroutine | makehybridatomicorbital_from_array (id, coefs, atom, hybridOrbital) |
Creates a new hybrid orbital with the given expansion coefficients (in an array). Contains an id field for backwards compatibility. More... | |
| subroutine | makehybridatomicorbital_from_vals (id, s, px, py, pz, atom, hybridOrbital) |
Creates a new hybrid orbital with the given expansion coefficients. Contains an id field for backwards compatibility. More... | |
Member Function/Subroutine Documentation
◆ makehybridatomicorbital_from_array()
| subroutine orbitals_base::makehybridatomicorbital::makehybridatomicorbital_from_array | ( | integer, intent(in) | id, |
| real, dimension(0:3), intent(in) | coefs, | ||
| type(particle), intent(in), target | atom, | ||
| type(orbital), intent(out) | hybridOrbital | ||
| ) |
Creates a new hybrid orbital with the given expansion coefficients (in an array). Contains an id field for backwards compatibility.
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◆ makehybridatomicorbital_from_array_noid()
| subroutine orbitals_base::makehybridatomicorbital::makehybridatomicorbital_from_array_noid | ( | real, dimension(0:3), intent(in) | coefs, |
| type(particle), intent(in), target | atom, | ||
| type(orbital), intent(out) | hybridOrbital | ||
| ) |
Creates a new hybrid orbital with the expansion coefficients (in an array).
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◆ makehybridatomicorbital_from_array_ptr_noid()
| subroutine orbitals_base::makehybridatomicorbital::makehybridatomicorbital_from_array_ptr_noid | ( | type(real_ptr), dimension(0:3), intent(in) | coefs, |
| type(particle), intent(in), target | atom, | ||
| type(orbital), intent(out) | hybridOrbital | ||
| ) |
Creates a new hybrid orbital with the expansion coefficients pointing to the given data locations.
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◆ makehybridatomicorbital_from_vals()
| subroutine orbitals_base::makehybridatomicorbital::makehybridatomicorbital_from_vals | ( | integer, intent(in) | id, |
| real, intent(in) | s, | ||
| real, intent(in) | px, | ||
| real, intent(in) | py, | ||
| real, intent(in) | pz, | ||
| type(particle), intent(in), target | atom, | ||
| type(orbital), intent(out) | hybridOrbital | ||
| ) |
Creates a new hybrid orbital with the given expansion coefficients. Contains an id field for backwards compatibility.
- Todo:
- Finish commenting for hybrid atomic orbitals.
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The documentation for this interface was generated from the following file:
