orbitalset_utils.F90

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!! Copyright (C) 2016 N. Tancogne-Dejean
!!
!! This program is free software; you can redistribute it and/or modify
!! it under the terms of the GNU General Public License as published by
!! the Free Software Foundation; either version 2, or (at your option)
!! any later version.
!!
!! This program is distributed in the hope that it will be useful,
!! but WITHOUT ANY WARRANTY; without even the implied warranty of
!! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
!! GNU General Public License for more details.
!!
!! You should have received a copy of the GNU General Public License
!! along with this program; if not, write to the Free Software
!! Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
!! 02110-1301, USA.
#include "global.h"
 
module orbitalset_utils_oct_m
  use atomic_orbital_oct_m
  use comm_oct_m
  use debug_oct_m
  use derivatives_oct_m
  use distributed_oct_m
  use global_oct_m
  use io_function_oct_m
  use ions_oct_m
  use, intrinsic :: iso_fortran_env
  use lalg_basic_oct_m
  use lattice_vectors_oct_m
  use loct_oct_m
  use math_oct_m
  use mesh_oct_m
  use messages_oct_m
  use mpi_oct_m
  use namespace_oct_m
  use orbitalset_oct_m
  use poisson_oct_m
  use profiling_oct_m
  use space_oct_m
  use species_oct_m
  use submesh_oct_m
  use unit_oct_m
 
  implicit none
 
  private
 
  public ::                         &
    orbitalset_utils_count,         &
    dorbitalset_utils_getorbitals,  &
    zorbitalset_utils_getorbitals,  &
    orbitalset_init_intersite,      &
    dorbitalset_get_center_of_mass, &
    zorbitalset_get_center_of_mass
 
  integer, public, parameter ::     &
    SM_POISSON_DIRECT          = 0, &
    sm_poisson_isf             = 1, &
    sm_poisson_psolver         = 2, &
    sm_poisson_fft             = 3
 
 
contains
 
 
  integer function orbitalset_utils_count(species, iselect) result(norb)
    class(species_t),     intent(in) :: species
    integer, optional,    intent(in) :: iselect
 
    integer :: iorb, ii, ll, mm
 
    norb = 0
    do iorb = 1, species%get_niwfs()
      call species%get_iwf_ilm(iorb, 1, ii, ll, mm)
      if (present(iselect)) then
        if (ii == iselect) norb = norb + 1
      else
        norb = max(norb, ii)
      end if
    end do
  end function orbitalset_utils_count
 
  subroutine orbitalset_init_intersite(this, namespace, space, ind, ions, der, psolver, os, nos, maxnorbs, &
    rcut, kpt, has_phase, sm_poisson, basis_from_states, combine_j_orbitals)
    type(orbitalset_t),           intent(inout) :: this
    type(namespace_t),            intent(in)    :: namespace
    class(space_t),               intent(in)    :: space
    integer,                      intent(in)    :: ind
    type(ions_t),                 intent(in)    :: ions
    type(derivatives_t),          intent(in)    :: der
    type(poisson_t),              intent(in)    :: psolver
    type(orbitalset_t),           intent(inout) :: os(:)
    integer,                      intent(in)    :: nos, maxnorbs
    real(real64),                 intent(in)    :: rcut
    type(distributed_t),          intent(in)    :: kpt
    logical,                      intent(in)    :: has_phase
    integer,                      intent(in)    :: sm_poisson
    logical,                      intent(in)    :: basis_from_states
    logical,                      intent(in)    :: combine_j_orbitals
 
 
    type(lattice_iterator_t) :: latt_iter
    real(real64) :: xat(space%dim), xi(space%dim)
    real(real64) :: rr
    integer :: inn, ist, jst, nneighbors, norbs, ndim
    integer :: ip, ios, ip2, is1, is2
    type(submesh_t) :: sm
    real(real64), allocatable :: tmp(:), vv(:), nn(:)
    complex(real64), allocatable :: ztmp(:), zvv(:,:), znn(:)
    real(real64), allocatable :: dorb(:,:,:,:)
    complex(real64), allocatable :: zorb(:,:,:,:)
    real(real64), parameter :: TOL_INTERSITE = 1.e-5_real64
    type(distributed_t) :: dist
    integer :: sm_poisson_
 
    push_sub(orbitalset_init_intersite)
 
    call messages_print_with_emphasis(msg="Intersite Coulomb integrals", namespace=namespace)
 
    sm_poisson_ = sm_poisson
    ndim = this%ndim
 
    this%nneighbors = 0
    if (this%iatom /= -1) then
      xat = ions%pos(:, this%iatom)
    else
      xat = this%sphere%center
    end if
 
    latt_iter = lattice_iterator_t(ions%latt, rcut)
 
    !We first count first the number of neighboring atoms at a distance max rcut
    do ios = 1, nos
      do inn = 1, latt_iter%n_cells
 
        xi = os(ios)%sphere%center(1:space%dim) + latt_iter%get(inn)
        rr = norm2(xi - xat)
 
        !This atom is too far
        if( rr >rcut + tol_intersite ) cycle
        !Intra atomic interaction
        if( ios == ind .and. rr < tol_intersite) cycle
 
        this%nneighbors = this%nneighbors +1
      end do
    end do
 
    !The first three values are the position of the periodic copies
    !and the zero value one is used to store the actual value of V_ij
    safe_allocate(this%V_ij(1:this%nneighbors, 0:space%dim+1))
    this%V_ij(1:this%nneighbors, 0:space%dim+1) = m_zero
    safe_allocate(this%map_os(1:this%nneighbors))
    this%map_os(1:this%nneighbors) = 0
    if(has_phase) then
      safe_allocate(this%phase_shift(1:this%nneighbors, kpt%start:kpt%end))
    end if
 
    this%nneighbors = 0
    do ios = 1, nos
      do inn = 1, latt_iter%n_cells
        xi = os(ios)%sphere%center(1:space%dim) + latt_iter%get(inn)
        rr = norm2(xi - xat)
 
        if( rr > rcut + tol_intersite ) cycle
        if( ios == ind .and. rr < tol_intersite) cycle
 
        this%nneighbors = this%nneighbors +1
 
        this%V_ij(this%nneighbors, 1:space%dim) = xi(1:space%dim) -os(ios)%sphere%center(1:space%dim)
        this%V_ij(this%nneighbors, space%dim+1) = rr
 
        this%map_os(this%nneighbors) = ios
      end do
    end do
 
    write(message(1),'(a, i3, a)')    'Intersite interaction will be computed for ', this%nneighbors, ' neighboring atoms.'
    call messages_info(1, namespace=namespace)
 
    ! Local definitions to reduce the macro line length
    norbs = this%norbs
    nneighbors = this%nneighbors
 
    if (ndim == 1) then
      safe_allocate(this%coulomb_IIJJ(1:norbs,1:norbs,1:maxnorbs,1:maxnorbs,1:nneighbors))
      this%coulomb_IIJJ = m_zero
    else
      safe_allocate(this%zcoulomb_IIJJ(1:norbs,1:norbs,1:maxnorbs,1:maxnorbs, 1:ndim, 1:ndim, 1:nneighbors))
      this%zcoulomb_IIJJ = m_zero
    end if
 
    if(this%nneighbors == 0) then
      call messages_print_with_emphasis(namespace=namespace)
      pop_sub(orbitalset_init_intersite)
      return
    end if
 
    call distributed_nullify(dist, this%nneighbors)
#ifdef HAVE_MPI
    if(.not. der%mesh%parallel_in_domains) then
      call distributed_init(dist, this%nneighbors, mpi_comm_world, 'orbs')
    end if
#endif
 
    do inn = dist%start, dist%end
 
      ios = this%map_os(inn)
 
      if(.not. basis_from_states) then
        !Init a submesh from the union of two submeshes
        call submesh_merge(sm, space, der%mesh, this%sphere, os(ios)%sphere, &
          shift = this%V_ij(inn, 1:space%dim))
 
        write(message(1),'(a, i3, a, f6.3, a, i7, a)') 'Neighbor ', inn, ' is located at ', &
          this%V_ij(inn, space%dim+1), ' Bohr and has ', sm%np, ' grid points.'
        call messages_info(1, namespace=namespace)
 
        if (ndim == 1) then
          safe_allocate(dorb(1:sm%np, 1:1, 1:max(this%norbs, os(ios)%norbs), 1:2))
        else
          safe_allocate(zorb(1:sm%np, 1:2, 1:max(this%norbs, os(ios)%norbs), 1:2))
        end if
 
        ! Get the orbitals from the first set of orbitals
        if (ndim == 1) then
          do ist = 1, this%norbs
            call dget_orbital(this%spec, sm, this%ii, this%ll, this%jj, ist, 1, dorb(:, :, ist, 1), combine_j_orbitals)
          end do
        else
          do ist = 1, this%norbs
            call zget_orbital(this%spec, sm, this%ii, this%ll, this%jj, ist, 2, zorb(:, :, ist, 1), combine_j_orbitals)
          end do
        end if
 
        call submesh_shift_center(sm, space, this%V_ij(inn, 1:space%dim)+os(ios)%sphere%center(1:space%dim))
 
        ! Get the orbitals from the second set of orbitals
        if (ndim == 1) then
          do ist = 1, os(ios)%norbs
            call dget_orbital(os(ios)%spec, sm, os(ios)%ii, os(ios)%ll, os(ios)%jj, ist, 1, dorb(:, :, ist, 2), combine_j_orbitals)
          end do
        else
          do ist = 1, os(ios)%norbs
            call zget_orbital(os(ios)%spec, sm, os(ios)%ii, os(ios)%ll, os(ios)%jj, ist, 2, zorb(:, :, ist, 2), combine_j_orbitals)
          end do
        end if
 
      else
        ! TODO: Replace datomic_orbital_get_submesh_safe by the logic above
        assert(ndim == 1)
        !Init a submesh from the union of two submeshes
        call submesh_merge(sm, ions%space, der%mesh, this%sphere, os(ios)%sphere, &
          shift = this%V_ij(inn, 1:ions%space%dim))
 
        write(message(1),'(a, i3, a, f6.3, a, i5, a)') 'Neighbor ', inn, ' is located at ', &
          this%V_ij(inn, ions%space%dim+1), ' Bohr and has ', sm%np, ' grid points.'
        call messages_info(1, namespace=namespace)
 
        safe_allocate(dorb(1:sm%np, 1:1, 1:max(this%norbs,os(ios)%norbs), 1:2))
        dorb = m_zero
 
        ! All the points of the first submesh are included in the union of the submeshes
        do ist = 1, this%norbs
          if(allocated(this%dorb)) then
            dorb(1:this%sphere%np, 1, ist, 1) = this%dorb(:,1,ist)
          else
            dorb(1:this%sphere%np, 1, ist, 1) = real(this%zorb(:,1,ist), real64)
          end if
        end do
 
        call submesh_shift_center(sm, ions%space, this%V_ij(inn, 1:ions%space%dim)+os(ios)%sphere%center(1:ions%space%dim))
 
        ! TODO: This probably needs some optimization
        ! However, this is only done at initialization time
        do ist = 1, os(ios)%norbs
          if(allocated(this%dorb)) then
            !$omp parallel do private(ip)
            do ip2 = 1, sm%np
              do ip = 1, os(ios)%sphere%np
                if(all(abs(sm%rel_x(1:ions%space%dim, ip2)-os(ios)%sphere%rel_x(1:ions%space%dim, ip)) < 1e-6_real64)) then
                  dorb(ip2, 1, ist, 2) = os(ios)%dorb(ip, 1, ist)
                end if
              end do
            end do
          else
            !$omp parallel do private(ip)
            do ip2 = 1, sm%np
              do ip = 1, os(ios)%sphere%np
                if(all(abs(sm%rel_x(1:ions%space%dim, ip2)-os(ios)%sphere%rel_x(1:ions%space%dim, ip)) < 1e-6_real64)) then
                  dorb(ip2, 1, ist, 2) = real(os(ios)%zorb(ip, 1, ist), real64)
                end if
              end do
            end do
          end if
        end do
 
      end if
 
      select case (sm_poisson_)
      case(sm_poisson_direct)
        !Build information needed for the direct Poisson solver on the submesh
        call submesh_build_global(sm, space)
        call poisson_init_sm(this%poisson, namespace, space, psolver, der, sm, method = poisson_direct_sum)
      case(sm_poisson_isf)
        call poisson_init_sm(this%poisson, namespace, space, psolver, der, sm, method = poisson_isf)
      case(sm_poisson_psolver)
        call poisson_init_sm(this%poisson, namespace, space, psolver, der, sm, method = poisson_psolver)
      case(sm_poisson_fft)
        call poisson_init_sm(this%poisson, namespace, space, psolver, der, sm, method = poisson_fft, &
          force_cmplx=(ndim==2))
      end select
 
      if (ndim == 1) then ! Real orbitals
        safe_allocate(tmp(1:sm%np))
        safe_allocate(nn(1:sm%np))
        safe_allocate(vv(1:sm%np))
 
        do ist = 1, this%norbs
          !$omp parallel do
          do ip = 1, sm%np
            nn(ip) = dorb(ip, 1, ist, 1)*dorb(ip, 1, ist, 1)
          end do
          !$omp end parallel do
 
          ! Here it is important to use a non-periodic poisson solver, e.g. the direct solver,
          ! to not include contribution from periodic copies.
          call dpoisson_solve_sm(this%poisson, namespace, sm, vv, nn)
 
          do jst = 1, os(ios)%norbs
 
            !$omp parallel do
            do ip = 1, sm%np
              tmp(ip) = vv(ip)*dorb(ip, 1, jst, 2)*dorb(ip, 1, jst, 2)
            end do
            !$omp end parallel do
 
            this%coulomb_IIJJ(ist, ist, jst, jst, inn) = dsm_integrate(der%mesh, sm, tmp, reduce = .false.)
          end do !jst
        end do !ist
 
        safe_deallocate_a(nn)
        safe_deallocate_a(vv)
        safe_deallocate_a(tmp)
 
      else ! Complex orbitals
        safe_allocate(ztmp(1:sm%np))
        safe_allocate(znn(1:sm%np))
        safe_allocate(zvv(1:sm%np, 1:ndim))
 
        do ist = 1, this%norbs
          do is1 = 1, ndim
            !$omp parallel do
            do ip = 1, sm%np
              znn(ip) = conjg(zorb(ip, is1, ist, 1))*zorb(ip, is1, ist, 1)
            end do
            !$omp end parallel do
 
            ! Here it is important to use a non-periodic poisson solver, e.g. the direct solver,
            ! to not include contribution from periodic copies.
            call zpoisson_solve_sm(this%poisson, namespace, sm, zvv(:,is1), znn)
          end do !is1
 
          do jst = 1, os(ios)%norbs
 
            do is1 = 1, ndim
              do is2 = 1, ndim
                !$omp parallel do
                do ip = 1, sm%np
                  ztmp(ip) = zvv(ip, is1)*conjg(zorb(ip, is2, jst, 2))*zorb(ip, is2, jst, 2)
                end do
                !$omp end parallel do
 
                this%zcoulomb_IIJJ(ist, ist, jst, jst, is1, is2, inn) = zsm_integrate(der%mesh, sm, ztmp)
              end do
            end do
          end do !jst
        end do !ist
 
        safe_deallocate_a(znn)
        safe_deallocate_a(zvv)
        safe_deallocate_a(ztmp)
      end if
 
      call poisson_end(this%poisson)
 
 
      if (sm_poisson_ == sm_poisson_direct) call submesh_end_global(sm)
      call submesh_end_cube_map(sm)
      call submesh_end(sm)
      safe_deallocate_a(dorb)
      safe_deallocate_a(zorb)
    end do !inn
 
    if(this%ndim == 1) then
      call der%mesh%allreduce(this%coulomb_IIJJ)
    end if
 
    if(dist%parallel) then
      if (ndim == 1) then
        call comm_allreduce(dist%mpi_grp, this%coulomb_IIJJ)
      else
        do inn = 1, this%nneighbors
          do is2 = 1, ndim
            do is1 = 1, ndim
              call comm_allreduce(dist%mpi_grp, this%zcoulomb_IIJJ(:,:,:,:, is1, is2, inn))
            end do
          end do
        end do
      end if
    end if
 
    call distributed_end(dist)
 
    call messages_print_with_emphasis(namespace=namespace)
 
    pop_sub(orbitalset_init_intersite)
  end subroutine orbitalset_init_intersite
 
#include "undef.F90"
#include "real.F90"
#include "orbitalset_utils_inc.F90"
 
#include "undef.F90"
#include "complex.F90"
#include "orbitalset_utils_inc.F90"
 
end module orbitalset_utils_oct_m