quantum system representation (currently can only be one per simulation)
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | id | id of the quantum fragment |
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| integer, | public | :: | num_nuclei | number of nuclei |
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| real(kind=dp), | public | :: | charge | total charge |
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| real(kind=dp), | public | :: | nuclear_charge | nuclear charge |
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| real(kind=dp), | public | :: | electronic_charge | electron charge |
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| type(nucleus_type), | public, | dimension(:), allocatable | :: | nuclei | array of nuclei |
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| type(cell_type), | public | :: | cell | simulation cell data |
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| type(density_type), | public | :: | density | grid representation of the electron density |
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| type(potential_type), | public | :: | potential | grid representation of the external potential |
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| type(multipoles_type), | public | :: | nuclear_multipoles | nuclear multipole moments |
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| type(multipoles_type), | public | :: | electronic_multipoles | electronic multipole moments |
Initialize quantum fragment
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(quantum_fragment_type), | intent(inout) | :: | this | |||
| integer, | intent(in) | :: | id | |||
| type(nucleus_type), | intent(in), | dimension(:) | :: | nuclei | ||
| type(cell_type), | intent(in) | :: | cell | |||
| type(density_type), | intent(in) | :: | density | |||
| type(potential_type), | intent(in), | optional | :: | potential |
compute multipole expansion of the electrostatic potential from a set of nuclei around an origin
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(quantum_fragment_type), | intent(inout) | :: | this | |||
| real(kind=dp), | intent(in), | dimension(3) | :: | origin | origin of the multipole expansion |
|
| integer, | intent(in) | :: | order | order of the multipole expansion |
compute multipole expansion of the electrostatic potential from an electronic density (which is represented on a grid) around an origin
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(quantum_fragment_type), | intent(inout) | :: | this | |||
| real(kind=dp), | intent(in), | dimension(3) | :: | expansion_origin | origin of the multipole expansion |
|
| integer, | intent(in) | :: | expansion_order | order of the multipole expansion |
||
| integer, | intent(in) | :: | a_start | start index of real space mesh of lattice vector a |
||
| integer, | intent(in) | :: | a_end | end index of real space mesh of lattice vector a |
compute quantum-fragment centroid
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(quantum_fragment_type), | intent(in) | :: | this |
compute quantum-fragment center-of-mass
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(quantum_fragment_type), | intent(in) | :: | this |
compute quantum-fragment center-of-charge
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(quantum_fragment_type), | intent(in) | :: | this |
type :: quantum_fragment_type
private
!> id of the quantum fragment
integer, public :: id
!> number of nuclei
integer, public :: num_nuclei
!> total charge
real(dp), public :: charge
!> nuclear charge
real(dp), public :: nuclear_charge
!> electron charge
real(dp), public :: electronic_charge
!> array of nuclei
type(nucleus_type), dimension(:), allocatable, public :: nuclei
!> simulation cell data
type(cell_type), public :: cell
!> grid representation of the electron density
type(density_type), public :: density
!> grid representation of the external potential
type(potential_type), public :: potential
!> nuclear multipole moments
type(multipoles_type), public :: nuclear_multipoles
!> electronic multipole moments
type(multipoles_type), public :: electronic_multipoles
contains
private
procedure, public :: init => init_quantum_fragment
procedure, public :: compute_nuclear_multipoles
procedure, public :: compute_electronic_multipoles
procedure, public :: centroid => quantum_fragment_centroid
procedure, public :: center_of_mass => quantum_fragment_center_of_mass
procedure, public :: center_of_charge => quantum_fragment_center_of_charge
end type quantum_fragment_type