mirror of https://gitlab.com/QEF/q-e.git
441 lines
14 KiB
Fortran
441 lines
14 KiB
Fortran
!
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! Copyright (C) 2003-2007 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!----------------------------------------------------------------------------
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SUBROUTINE rotate_wfc_gamma( h_psi, s_psi, overlap, &
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npwx, npw, nstart, nbnd, psi, evc, e )
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!----------------------------------------------------------------------------
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!
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! ... Serial version of rotate_wfc for Gamma-only calculations
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! ... This version assumes real wavefunctions (k=0) with only
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! ... half plane waves stored: psi(-G)=psi*(G), except G=0
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!
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USE cg_param, ONLY : DP
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USE mp_bands_util, ONLY : intra_bgrp_comm, inter_bgrp_comm, root_bgrp_id, &
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nbgrp, my_bgrp_id
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USE mp_bands_util, ONLY : gstart ! index of the first nonzero G
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USE mp, ONLY : mp_sum
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!
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IMPLICIT NONE
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!
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! ... I/O variables
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!
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INTEGER :: npw, npwx, nstart, nbnd
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! dimension of the matrix to be diagonalized
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! leading dimension of matrix psi, as declared in the calling pgm unit
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! input number of states
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! output number of states
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LOGICAL :: overlap
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! if .FALSE. : S|psi> not needed
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COMPLEX(DP) :: psi(npwx,nstart), evc(npwx,nbnd)
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! input and output eigenvectors (may overlap)
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REAL(DP) :: e(nbnd)
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! eigenvalues
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!
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! ... local variables
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!
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INTEGER :: npw2, npwx2
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COMPLEX(DP), ALLOCATABLE :: aux(:,:)
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REAL(DP), ALLOCATABLE :: hr(:,:), sr(:,:), vr(:,:)
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REAL(DP), ALLOCATABLE :: en(:)
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INTEGER :: n_start, n_end, my_n
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!
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EXTERNAL h_psi, s_psi
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! h_psi(npwx,npw,nvec,psi,hpsi)
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! calculates H|psi>
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! s_psi(npwx,npw,nvec,spsi)
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! calculates S|psi> (if needed)
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! Vectors psi,hpsi,spsi are dimensioned (npwx,npol,nvec)
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npw2 = 2 * npw
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npwx2 = 2 * npwx
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IF ( gstart == -1 ) CALL errore( 'regter', 'gstart variable not initialized', 1 )
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!
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ALLOCATE( aux( npwx, nstart ) )
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ALLOCATE( hr( nstart, nstart ) )
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ALLOCATE( sr( nstart, nstart ) )
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ALLOCATE( vr( nstart, nstart ) )
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ALLOCATE( en( nstart ) )
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call start_clock('rotwfcg'); !write(*,*) 'start rotwfcg' ; FLUSH(6)
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!
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! ... Set up the Hamiltonian and Overlap matrix on the subspace :
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!
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! ... H_ij = <psi_i| H |psi_j> S_ij = <psi_i| S |psi_j>
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!
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! ... set Im[ psi(G=0) ] - needed for numerical stability
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!
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IF ( gstart == 2 ) &
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psi(1,1:nstart) = CMPLX( DBLE( psi(1,1:nstart) ), 0.D0,kind=DP)
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!
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call start_clock('rotwfcg:hpsi'); !write(*,*) 'start rotwfcg:hpsi' ; FLUSH(6)
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CALL h_psi( npwx, npw, nstart, psi, aux )
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call stop_clock('rotwfcg:hpsi'); !write(*,*) 'stop rotwfcg:hpsi' ; FLUSH(6)
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!
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call start_clock('rotwfcg:hc'); !write(*,*) 'start rotwfcg:hc' ; FLUSH(6)
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hr=0.D0
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CALL divide(inter_bgrp_comm,nstart,n_start,n_end)
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my_n = n_end - n_start + 1; !write (*,*) nstart,n_start,n_end
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if (n_start .le. n_end) &
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CALL DGEMM( 'T','N', nstart, my_n, npw2, 2.D0, psi, npwx2, aux(1,n_start), npwx2, 0.D0, hr(1,n_start), nstart )
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IF ( gstart == 2 ) call DGER( nstart, my_n, -1.D0, psi, npwx2, aux(1,n_start), npwx2, hr(1,n_start), nstart )
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CALL mp_sum( hr, inter_bgrp_comm )
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!
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CALL mp_sum( hr, intra_bgrp_comm )
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!
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sr=0.D0
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IF ( overlap ) THEN
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!
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CALL s_psi( npwx, npw, nstart, psi, aux )
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!
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if (n_start .le. n_end) &
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CALL DGEMM( 'T','N', nstart, my_n, npw2, 2.D0, psi, npwx2, aux(1,n_start), npwx2, 0.D0, sr(1,n_start), nstart )
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IF ( gstart == 2 ) CALL DGER( nstart, my_n, -1.D0, psi, npwx2, aux(1,n_start), npwx2, sr(1,n_start), nstart )
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!
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ELSE
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!
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if (n_start .le. n_end) &
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CALL DGEMM( 'T','N', nstart, my_n, npw2, 2.D0, psi, npwx2, psi(1,n_start), npwx2, 0.D0, sr(1,n_start), nstart )
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IF ( gstart == 2 ) CALL DGER( nstart, my_n, -1.D0, psi, npwx2, psi(1,n_start), npwx2, sr(1,n_start), nstart )
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!
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END IF
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CALL mp_sum( sr, inter_bgrp_comm )
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!
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CALL mp_sum( sr, intra_bgrp_comm )
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call stop_clock('rotwfcg:hc'); !write(*,*) 'stop rotwfcg:hc' ; FLUSH(6)
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!
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! ... Diagonalize
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!
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call start_clock('rotwfcg:diag'); !write(*,*) 'start rotwfcg:diag' ; FLUSH(6)
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CALL rdiaghg( nstart, nbnd, hr, sr, nstart, en, vr )
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call stop_clock('rotwfcg:diag'); !write(*,*) 'stop rotwfcg:diag' ; FLUSH(6)
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call start_clock('rotwfcg:evc'); !write(*,*) 'start rotwfcg:evc' ; FLUSH(6)
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!
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e(:) = en(1:nbnd)
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!
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! ... update the basis set
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!
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aux=(0.D0,0.D0)
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if (n_start .le. n_end) &
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CALL DGEMM( 'N','N', npw2, nbnd, my_n, 1.D0, psi(1,n_start), npwx2, vr(n_start,1), nstart, 0.D0, aux, npwx2 )
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CALL mp_sum( aux, inter_bgrp_comm )
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!
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evc(:,:) = aux(:,1:nbnd)
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call stop_clock('rotwfcg:evc'); !write(*,*) 'stop rotwfcg:evc' ; FLUSH(6)
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!
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DEALLOCATE( en )
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DEALLOCATE( vr )
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DEALLOCATE( sr )
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DEALLOCATE( hr )
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DEALLOCATE( aux )
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call stop_clock('rotwfcg'); !write(*,*) 'stop rotwfcg' ; FLUSH(6)
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!call print_clock('rotwfcg')
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!call print_clock('rotwfcg:hpsi')
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!call print_clock('rotwfcg:hc')
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!call print_clock('rotwfcg:diag')
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!call print_clock('rotwfcg:evc')
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!
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RETURN
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!
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END SUBROUTINE rotate_wfc_gamma
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!
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!
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!----------------------------------------------------------------------------
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SUBROUTINE protate_wfc_gamma( h_psi, s_psi, overlap, &
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npwx, npw, nstart, nbnd, psi, evc, e )
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!----------------------------------------------------------------------------
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!
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! ... Parallel version of rotate_wfc for Gamma-only calculations
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! ... Subroutine with distributed matrices, written by Carlo Cavazzoni
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! ... This version assumes real wavefunctions (k=0) with only
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! ... half plane waves stored: psi(-G)=psi*(G), except G=0
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!
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USE cg_param, ONLY : DP, gamma_only
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USE mp_bands_util, ONLY : intra_bgrp_comm, inter_bgrp_comm, root_bgrp_id,&
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nbgrp, my_bgrp_id
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USE mp_bands_util, ONLY : gstart ! index of the first nonzero G
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USE mp_diag, ONLY : ortho_comm, np_ortho, me_ortho, ortho_comm_id, leg_ortho, &
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ortho_parent_comm, ortho_cntx, do_distr_diag_inside_bgrp
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USE descriptors, ONLY : la_descriptor, descla_init
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USE parallel_toolkit, ONLY : dsqmsym
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USE mp, ONLY : mp_bcast, mp_root_sum, mp_sum, mp_barrier
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!
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IMPLICIT NONE
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!
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! ... I/O variables
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!
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INTEGER :: npw, npwx, nstart, nbnd
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! dimension of the matrix to be diagonalized
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! leading dimension of matrix psi, as declared in the calling pgm unit
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! input number of states
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! output number of states
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LOGICAL :: overlap
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! if .FALSE. : S|psi> not needed
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COMPLEX(DP) :: psi(npwx,nstart), evc(npwx,nbnd)
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! input and output eigenvectors (may overlap)
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REAL(DP) :: e(nbnd)
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! eigenvalues
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!
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! ... local variables:
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!
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INTEGER :: npw2, npwx2
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COMPLEX(DP), ALLOCATABLE :: aux(:,:)
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REAL(DP), ALLOCATABLE :: hr(:,:), sr(:,:), vr(:,:)
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REAL(DP), ALLOCATABLE :: en(:)
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!
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TYPE(la_descriptor) :: desc
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! matrix distribution descriptors
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INTEGER :: nx
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! maximum local block dimension
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LOGICAL :: la_proc
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! flag to distinguish procs involved in linear algebra
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TYPE(la_descriptor), ALLOCATABLE :: desc_ip( :, : )
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INTEGER, ALLOCATABLE :: rank_ip( :, : )
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!
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EXTERNAL h_psi, s_psi
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! h_psi(npwx,npw,nvec,psi,hpsi)
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! calculates H|psi>
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! s_psi(npwx,npw,nvec,spsi)
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! calculates S|psi> (if needed)
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! Vectors psi,hpsi,spsi are dimensioned (npwx,npol,nvec)
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call start_clock('protwfcg'); !write(*,*) 'start protwfcg' ; FLUSH(6)
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!
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ALLOCATE( desc_ip( np_ortho(1), np_ortho(2) ) )
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ALLOCATE( rank_ip( np_ortho(1), np_ortho(2) ) )
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!
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CALL desc_init( nstart, desc, desc_ip )
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!
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npw2 = 2 * npw
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npwx2 = 2 * npwx
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IF ( gstart == -1 ) CALL errore( 'regter', 'gstart variable not initialized', 1 )
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!
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ALLOCATE( aux( npwx, nstart ) )
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ALLOCATE( hr( nx, nx ) )
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ALLOCATE( sr( nx, nx ) )
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ALLOCATE( vr( nx, nx ) )
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ALLOCATE( en( nstart ) )
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aux=(0.0_DP,0.0_DP)
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!
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! ... Set up the Hamiltonian and Overlap matrix on the subspace :
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!
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! ... H_ij = <psi_i| H |psi_j> S_ij = <psi_i| S |psi_j>
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!
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! ... set Im[ psi(G=0) ] - needed for numerical stability
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IF ( gstart == 2 ) &
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psi(1,1:nstart) = CMPLX( DBLE( psi(1,1:nstart) ), 0.D0, kind=DP)
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!
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call start_clock('protwfcg:hpsi'); !write(*,*) 'start protwfcg:hpsi' ; FLUSH(6)
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CALL h_psi( npwx, npw, nstart, psi, aux )
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call stop_clock('protwfcg:hpsi'); !write(*,*) 'stop protwfcg:hpsi' ; FLUSH(6)
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!
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call start_clock('protwfcg:hc'); !write(*,*) 'start protwfcg:hc' ; FLUSH(6)
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CALL compute_distmat( hr, psi, aux )
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!
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IF ( overlap ) THEN
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!
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CALL s_psi( npwx, npw, nstart, psi, aux )
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CALL compute_distmat( sr, psi, aux )
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!
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ELSE
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!
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CALL compute_distmat( sr, psi, psi )
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!
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END IF
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call stop_clock('protwfcg:hc'); !write(*,*) 'stop protwfcg:hc' ; FLUSH(6)
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!
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! ... Diagonalize
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!
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call start_clock('protwfcg:diag'); !write(*,*) 'start protwfcg:diag' ; FLUSH(6)
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IF ( do_distr_diag_inside_bgrp ) THEN ! NB on output of prdiaghg en and vr are the same across ortho_parent_comm
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! only the first bgrp performs the diagonalization
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IF( my_bgrp_id == root_bgrp_id ) CALL prdiaghg( nstart, hr, sr, nx, en, vr, desc )
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IF( nbgrp > 1 ) THEN ! results must be brodcast to the other band groups
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CALL mp_bcast( vr, root_bgrp_id, inter_bgrp_comm )
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CALL mp_bcast( en, root_bgrp_id, inter_bgrp_comm )
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ENDIF
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ELSE
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CALL prdiaghg( nstart, hr, sr, nx, en, vr, desc )
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END IF
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call stop_clock('protwfcg:diag'); !write(*,*) 'stop protwfcg:diag' ; FLUSH(6)
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!
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e(:) = en(1:nbnd)
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!
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! ... update the basis set
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!
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call start_clock('protwfcg:evc'); !write(*,*) 'start protwfcg:evc' ; FLUSH(6)
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CALL refresh_evc( )
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!
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evc(:,:) = aux(:,1:nbnd)
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call stop_clock('protwfcg:evc'); !write(*,*) 'stop protwfcg:evc' ; FLUSH(6)
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!
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DEALLOCATE( en )
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DEALLOCATE( vr )
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DEALLOCATE( sr )
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DEALLOCATE( hr )
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DEALLOCATE( aux )
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!
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DEALLOCATE( desc_ip )
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DEALLOCATE( rank_ip )
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call stop_clock('protwfcg'); !write(*,*) 'stop protwfcg' ; FLUSH(6)
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!call print_clock('protwfcg')
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!call print_clock('protwfcg:hpsi')
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!call print_clock('protwfcg:hc')
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!call print_clock('protwfcg:diag')
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!call print_clock('protwfcg:evc')
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!
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RETURN
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!
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CONTAINS
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!
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SUBROUTINE desc_init( nsiz, desc, desc_ip )
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!
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INTEGER, INTENT(IN) :: nsiz
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TYPE(la_descriptor), INTENT(OUT) :: desc
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TYPE(la_descriptor), INTENT(OUT) :: desc_ip(:,:)
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INTEGER :: i, j, rank
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INTEGER :: coor_ip( 2 )
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!
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CALL descla_init( desc, nsiz, nsiz, np_ortho, me_ortho, ortho_comm, ortho_cntx, ortho_comm_id )
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!
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nx = desc%nrcx
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!
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DO j = 0, desc%npc - 1
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DO i = 0, desc%npr - 1
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coor_ip( 1 ) = i
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coor_ip( 2 ) = j
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CALL descla_init( desc_ip(i+1,j+1), desc%n, desc%nx, np_ortho, coor_ip, ortho_comm, ortho_cntx, 1 )
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CALL GRID2D_RANK( 'R', desc%npr, desc%npc, i, j, rank )
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rank_ip( i+1, j+1 ) = rank * leg_ortho
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END DO
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END DO
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!
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la_proc = .FALSE.
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IF( desc%active_node > 0 ) la_proc = .TRUE.
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!
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RETURN
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END SUBROUTINE desc_init
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!
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!
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SUBROUTINE compute_distmat( dm, v, w )
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!
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! This subroutine compute <vi|wj> and store the
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! result in distributed matrix dm
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!
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INTEGER :: ipc, ipr
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INTEGER :: nr, nc, ir, ic, root
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REAL(DP), INTENT(OUT) :: dm( :, : )
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COMPLEX(DP) :: v(:,:), w(:,:)
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REAL(DP), ALLOCATABLE :: work( :, : )
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!
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ALLOCATE( work( nx, nx ) )
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!
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work = 0.0d0
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!
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DO ipc = 1, desc%npc ! loop on column procs
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!
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nc = desc_ip( 1, ipc )%nc
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ic = desc_ip( 1, ipc )%ic
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!
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DO ipr = 1, ipc ! use symmetry for the loop on row procs
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!
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nr = desc_ip( ipr, ipc )%nr
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ir = desc_ip( ipr, ipc )%ir
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!
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! rank of the processor for which this block (ipr,ipc) is destinated
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!
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root = rank_ip( ipr, ipc )
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! use blas subs. on the matrix block
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CALL DGEMM( 'T', 'N', nr, nc, npw2, 2.D0, v(1,ir), npwx2, w(1,ic), npwx2, 0.D0, work, nx )
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IF ( gstart == 2 ) &
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CALL DGER( nr, nc, -1.D0, v(1,ir), npwx2, w(1,ic), npwx2, work, nx )
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! accumulate result on dm of root proc.
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CALL mp_root_sum( work, dm, root, ortho_parent_comm )
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END DO
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!
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END DO
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if (ortho_parent_comm.ne.intra_bgrp_comm .and. nbgrp > 1) dm = dm/nbgrp
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!
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CALL dsqmsym( nstart, dm, nx, desc )
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!
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DEALLOCATE( work )
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!
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RETURN
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END SUBROUTINE compute_distmat
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!
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!
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SUBROUTINE refresh_evc( )
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!
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INTEGER :: ipc, ipr
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INTEGER :: nr, nc, ir, ic, root
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REAL(DP), ALLOCATABLE :: vtmp( :, : )
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REAL(DP) :: beta
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ALLOCATE( vtmp( nx, nx ) )
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!
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DO ipc = 1, desc%npc
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!
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nc = desc_ip( 1, ipc )%nc
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ic = desc_ip( 1, ipc )%ic
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!
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IF( ic <= nbnd ) THEN
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!
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nc = min( nc, nbnd - ic + 1 )
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!
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beta = 0.0d0
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DO ipr = 1, desc%npr
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!
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nr = desc_ip( ipr, ipc )%nr
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ir = desc_ip( ipr, ipc )%ir
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!
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root = rank_ip( ipr, ipc )
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IF( ipr-1 == desc%myr .AND. ipc-1 == desc%myc .AND. la_proc ) THEN
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!
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! this proc sends his block
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!
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CALL mp_bcast( vr(:,1:nc), root, ortho_parent_comm )
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CALL DGEMM( 'N', 'N', npw2, nc, nr, 1.D0, psi(1,ir), npwx2, vr, nx, beta, aux(1,ic), npwx2 )
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ELSE
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!
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! all other procs receive
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!
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CALL mp_bcast( vtmp(:,1:nc), root, ortho_parent_comm )
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CALL DGEMM( 'N', 'N', npw2, nc, nr, 1.D0, psi(1,ir), npwx2, vtmp, nx, beta, aux(1,ic), npwx2 )
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END IF
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!
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|
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beta = 1.0d0
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END DO
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!
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END IF
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!
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END DO
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!
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DEALLOCATE( vtmp )
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RETURN
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END SUBROUTINE refresh_evc
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!
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END SUBROUTINE protate_wfc_gamma
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