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PhononSED.f90
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!-------------------------------------------------------------------------
!-- PhononSED : Phonon Spectral Energy Density calculator
!-- Ref: Jason M. Larkin "Vibrational Mode Properties of Disordered Solids
!-- from High-Performance Atomistic Simulations and Calculations", Ph.D. thesis,
!-- Carnegie Melon University, 2013
!-------------------------------------------------------------------------
! Copyright (c) 2017-2018 Daniel C. Elton
!
! This software is licensed under The MIT License (MIT)
! Permission is hereby granted, free of charge, to any person obtaining a copy of this
! software and associated documentation files (the "Software"), to deal in the Software
! without restriction, including without limitation the rights to use, copy, modify, merge,
! publish, distribute, sublicense, and/or sell copies of the Software, and to permit
! persons to whom the Software is furnished to do so, subject to the following conditions:
!
! The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
!
! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING
! BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
! NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,
! DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
!-------------------------------------------------------------------------------------
Program PhononSED
#ifdef parallel
use mpi
#endif
use main_vars
use lun_management
use dans_timer
use eig_project
use InputOutput
implicit none
integer :: k
!---------------------- Start MPI and find number of nodes and pid --------------
#ifdef parallel
call MPI_Init(ierr)
if (.not. (ierr .eq. 0)) write(*,*) "WARNING: MPI did not intialize correctly."
call MPI_Comm_size(MPI_COMM_WORLD, Nnodes, ierr)
call MPI_Comm_rank(MPI_COMM_WORLD, pid, ierr)
if (pid .eq. 0) write(*, '(a,i4,a)') "running on ", Nnodes, " nodes"
#endif
if(pid .eq. 0) call start_timer("total")
call read_input_files
if(pid .eq. 0) call stop_timer("reading files")
!calculate/allocate variables
call calculate_frequencies_and_smoothing
!Calculate SEDs for different eigenvectors
#ifdef parallel
Nbatches = Neig/Nnodes
if (.not. (pid .eq. 0)) then
allocate(a_eig_vec(3, Natoms))
allocate(a_SED_smoothed(NPointsOut))
endif
do ik = 1, Nk
if (pid .eq. 0) write(*,*) "doing k vector", ik, "of", Nk
do bat = 0, Nbatches - 1
if (pid .eq. 0) then
!-------- masternode send out jobs -----------------------------------
do i = 1, Nnodes - 1
ie = bat*Nnodes + i
write(*,*) "proccessor ", i, " doing eigenvector", ie, " of ", Neig
Call MPI_Send(eig_vecs(ik, ie, :, :), 3*Natoms, MPI_DOUBLE_COMPLEX, i, 0, MPI_COMM_WORLD, ierr)
enddo
!-------- masternode job ---------------------------------------------
ie = bat*Nnodes + Nnodes
write(*, *) "proccessor ", pid, " doing eigenvector", ie, " of ", Neig
call eigen_projection_and_SED(eig_vecs(ik, ie, :, :), all_SED_smoothed(ik, ie, :), ik)
!-------- masternode recieve work done ------------------------------
do i = 1, Nnodes - 1
ie = bat*Nnodes + i
call MPI_Recv(all_SED_smoothed(ik, ie, :), NPointsOut, MPI_DOUBLE_PRECISION, i, 0, MPI_COMM_WORLD, status2, ierr)
enddo
else
!--------- slavenode part ---------------------------------------------
call MPI_Recv(a_eig_vec, 3*Natoms, MPI_DOUBLE_COMPLEX, 0, 0, MPI_COMM_WORLD, status2, ierr)
call eigen_projection_and_SED(a_eig_vec, a_SED_smoothed, ik)
call MPI_Send(a_SED_smoothed, NPointsOut, MPI_DOUBLE_PRECISION, 0, 0, MPI_COMM_WORLD, ierr)
endif !pid .eq. 0
!Call MPI_Barrier(MPI_COMM_WORLD, ierr)
enddo !bat =0, Nbatches - 1
enddo !ik = 1, Nk
#else
!-----------------------------------------------------------------------------------------------
!--------------------------------------- serial version ---------------------------------------
!-----------------------------------------------------------------------------------------------
!Calculate SEDs for different eigenvectors
do ik = 1, Nk
do ie = 1, Neig
write(*, '(a,i4,a,i4,a,i4,a,i4)') "Doing k vector", ik, " of ", Nk, " and eigenvector", ie, " of ", Neig
if (BTEMD) then
call BTE_MD(eig_vecs(ik, ie, :, :), all_SED_smoothed(ik, ie, :), ik, ie, all_corr_fns(ik, ie, :))
else
call eigen_projection_and_SED(eig_vecs(ik, ie, :, :), all_SED_smoothed(ik, ie, :), ik)
endif
enddo
enddo
#endif
!print SED
if(pid .eq. 0) then
call print_SED()
if (BTEMD) call print_corr_fns()
call print_timing_report(6)
endif
call io_close_all() !close ALL open file units
#ifdef parallel
call MPI_Barrier(MPI_COMM_WORLD, ierr)
call MPI_Finalize(ierr)
#endif
end program PhononSED