allocates quantum fragment (at the moment one per simulation)
too many arguments - consider factory
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(quantum_fragment_type), | intent(inout) | :: | quantum_fragment | quantum subsystem |
||
| integer, | intent(in), | dimension(:) | :: | n_sp_atoms | number of atoms per quantum species |
|
| real(kind=dp), | intent(in), | dimension(:) | :: | charges | ionic charges |
|
| real(kind=dp), | intent(in), | dimension(3) | :: | origin | point of origin of quantum box |
|
| real(kind=dp), | intent(in), | dimension(3,3) | :: | box | quantum box vectors |
|
| integer, | intent(in), | dimension(3) | :: | n_points | number of points in the electronic grid in each direction |
|
| integer, | intent(in), | dimension(3) | :: | n_points_r | real number of points in the electronic grid in each direction |
|
| real(kind=dp), | intent(in), | dimension(:,:,:) | :: | rho | electronic density matrix |
|
| real(kind=dp), | intent(in), | dimension(:,:,:) | :: | extf | external field on the electronic grid |
|
| real(kind=dp), | intent(in), | dimension(:,:,:) | :: | tau | coordinate matrix of CPMD |
|
| real(kind=dp), | intent(in), | dimension(:,:,:) | :: | force | force matrix of CPMD |
subroutine mimic_allocate_qm_struct(quantum_fragment, n_sp_atoms, charges, origin, &
box, n_points, n_points_r, rho, extf, tau, force)
!> quantum subsystem
type(quantum_fragment_type), intent(inout) :: quantum_fragment
!> number of atoms per quantum species
integer, dimension(:), intent(in) :: n_sp_atoms
!> number of points in the electronic grid in each direction
integer, dimension(3), intent(in) :: n_points
!> real number of points in the electronic grid in each direction
integer, dimension(3), intent(in) :: n_points_r
!> ionic charges
real(dp), dimension(:), intent(in) :: charges
!> point of origin of quantum box
real(dp), dimension(3), intent(in) :: origin
!> quantum box vectors
real(dp), dimension(3,3), intent(in) :: box
!> electronic density matrix
real(dp), dimension(:,:,:), intent(in) :: rho
!> external field on the electronic grid
real(dp), dimension(:,:,:), intent(in) :: extf
!> coordinate matrix of CPMD
real(dp), dimension(:,:,:), intent(in) :: tau
!> force matrix of CPMD
real(dp), dimension(:,:,:), intent(in) :: force
integer :: n_species
integer :: species, atom, offset
integer :: alloc_stat
type(nucleus_type), dimension(:), allocatable :: nuclei
type(density_type) :: density
type(potential_type) :: potential
type(cell_type) :: cell
integer :: nuclei_count
call timer_start("mimic_allocate_qm_struct")
nuclei_count = 0
n_species = size(n_sp_atoms)
do species = 1, n_species
nuclei_count = nuclei_count + n_sp_atoms(species)
end do
allocate(nuclei(nuclei_count), stat=alloc_stat)
if (alloc_stat /= 0) then
call handle_error(SEVERITY_FATAL, &
TYPE_MEM, &
"nuclei", &
__FILE__, __LINE__)
endif
offset = 0
do species = 1, n_species
do atom = 1, n_sp_atoms(species)
offset = offset + 1
call nuclei(offset)%init(offset, species, atom, charges(species), &
tau(:, atom, species), force(:, atom, species), .false.)
end do ! atom
end do ! species
call cell%init(1, n_points, n_points_r, origin, box)
call density%init(1, rho)
call potential%init(1, extf)
call quantum_fragment%init(1, nuclei, cell, density, potential)
call timer_stop
end subroutine mimic_allocate_qm_struct