mirror of https://gitlab.com/QEF/q-e.git
Harmonization of the three h*psi routines (two were contain-ed, one
was not: now none is contain-ed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5409 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
77396eb935
commit
017abc0fd8
539
PW/h_psi.f90
539
PW/h_psi.f90
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@ -22,9 +22,64 @@ SUBROUTINE h_psi( lda, n, m, psi, hpsi )
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! ... hpsi H*psi
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!
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USE kinds, ONLY : DP
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USE bp, ONLY : lelfield,l3dstring,gdir, efield, efield_cry
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USE control_flags, ONLY : gamma_only
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USE noncollin_module, ONLY: npol, noncolin
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: lda, n, m
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COMPLEX(DP), INTENT(INOUT) :: psi(lda*npol,m)
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COMPLEX(DP), INTENT(OUT) :: hpsi(lda*npol,m)
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!
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INTEGER :: ipol
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!
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CALL start_clock( 'h_psi' )
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!
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IF ( gamma_only ) THEN
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!
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CALL h_psi_gamma( lda, n, m, psi, hpsi )
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!
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ELSE IF ( noncolin ) THEN
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!
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CALL h_psi_nc( lda, n, m, psi, hpsi )
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!
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ELSE
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!
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CALL h_psi_k ( lda, n, m, psi, hpsi )
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!
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END IF
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!
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! ... electric enthalpy if required
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!
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IF ( lelfield ) THEN
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!
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IF ( .NOT.l3dstring ) THEN
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CALL h_epsi_her_apply( lda, n, m, psi, hpsi,gdir, efield )
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ELSE
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DO ipol=1,3
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CALL h_epsi_her_apply( lda, n, m, psi, hpsi,ipol,efield_cry(ipol) )
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END DO
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END IF
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!
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END IF
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!
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CALL stop_clock( 'h_psi' )
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!
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RETURN
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!
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END SUBROUTINE h_psi
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!
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!-----------------------------------------------------------------------
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SUBROUTINE h_psi_gamma ( lda, n, m, psi, hpsi )
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!-----------------------------------------------------------------------
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!
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! ... gamma version
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!
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USE kinds, ONLY : DP
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USE becmod, ONLY : rbecp, calbec
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USE uspp, ONLY : vkb, nkb
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USE wvfct, ONLY : igk, g2kin
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USE gsmooth, ONLY : nls, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, nrxxs
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USE ldaU, ONLY : lda_plus_u
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USE lsda_mod, ONLY : current_spin
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USE scf, ONLY : vrs
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@ -34,299 +89,237 @@ SUBROUTINE h_psi( lda, n, m, psi, hpsi )
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USE funct, ONLY : exx_is_active
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#endif
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USE funct, ONLY : dft_is_meta
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USE bp, ONLY : lelfield,l3dstring,gdir, efield, efield_cry
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USE control_flags, ONLY : gamma_only
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USE noncollin_module, ONLY: npol, noncolin
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!
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IMPLICIT NONE
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!
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! ... input/output arguments
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INTEGER, INTENT(IN) :: lda, n, m
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COMPLEX(DP), INTENT(INOUT) :: psi(lda,m)
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COMPLEX(DP), INTENT(OUT) :: hpsi(lda,m)
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!
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INTEGER :: lda, n, m
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COMPLEX(DP) :: psi(lda*npol,m)
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COMPLEX(DP) :: hpsi(lda*npol,m)
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INTEGER :: ipol
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INTEGER :: ibnd, j
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!
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!
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CALL start_clock( 'h_psi' )
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!
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IF ( gamma_only ) THEN
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!
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#if defined __PGI
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CALL h_psi_gamma( psi )
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#else
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CALL h_psi_gamma( )
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#endif
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!
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ELSE IF ( noncolin ) THEN
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!
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! ... Unlike h_psi_gamma and h_psi_k, this is an external routine
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!
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CALL h_psi_nc( lda, n, m, psi, hpsi )
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!
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ELSE
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!
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#if defined __PGI
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CALL h_psi_k( psi )
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#else
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CALL h_psi_k( )
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#endif
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!
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END IF
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CALL start_clock( 'h_psi:init' )
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!
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! ... electric enthalpy if required
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! ... Here we apply the kinetic energy (k+G)^2 psi
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!
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DO ibnd = 1, m
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!
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! ... set to zero the imaginary part of psi at G=0
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! ... absolutely needed for numerical stability
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!
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IF ( gstart == 2 ) psi(1,ibnd) = CMPLX( DBLE( psi(1,ibnd) ), 0.D0 )
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!
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hpsi(1:n,ibnd) = g2kin(1:n) * psi(1:n,ibnd)
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!
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END DO
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!
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CALL stop_clock( 'h_psi:init' )
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!
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if (dft_is_meta()) call h_psi_meta (lda, n, m, psi, hpsi)
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!
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! ... Here we add the Hubbard potential times psi
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!
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IF ( lda_plus_u ) CALL vhpsi( lda, n, m, psi, hpsi )
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!
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! ... the local potential V_Loc psi
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!
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CALL vloc_psi( lda, n, m, psi, vrs(1,current_spin), hpsi )
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!
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! ... Here the product with the non local potential V_NL psi
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!
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IF ( nkb > 0 ) THEN
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!
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CALL calbec ( n, vkb, psi, rbecp, m )
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!
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CALL add_vuspsi( lda, n, m, psi, hpsi )
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!
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IF ( lelfield ) THEN
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if(.not.l3dstring) then
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CALL h_epsi_her_apply( lda, n, m, psi, hpsi,gdir, efield )
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else
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do ipol=1,3
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CALL h_epsi_her_apply( lda, n, m, psi, hpsi,ipol,efield_cry(ipol) )
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enddo
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endif
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END IF
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!
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CALL stop_clock( 'h_psi' )
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#ifdef EXX
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IF ( exx_is_active() ) CALL vexx( lda, n, m, psi, hpsi )
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#endif
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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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!-----------------------------------------------------------------------
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#if defined __PGI
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SUBROUTINE h_psi_gamma( psi )
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#else
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SUBROUTINE h_psi_gamma( )
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#endif
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!-----------------------------------------------------------------------
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!
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! ... gamma version
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!
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USE becmod, ONLY : rbecp, calbec
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!
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IMPLICIT NONE
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!
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#if defined __PGI
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COMPLEX(DP) :: psi(:,:)
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#endif
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INTEGER :: ibnd, j
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!
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!
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CALL start_clock( 'h_psi:init' )
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!
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! ... Here we apply the kinetic energy (k+G)^2 psi
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!
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DO ibnd = 1, m
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!
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! ... set to zero the imaginary part of psi at G=0
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! ... absolutely needed for numerical stability
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!
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IF ( gstart == 2 ) psi(1,ibnd) = CMPLX( DBLE( psi(1,ibnd) ), 0.D0 )
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!
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hpsi(1:n,ibnd) = g2kin(1:n) * psi(1:n,ibnd)
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!
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END DO
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!
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CALL stop_clock( 'h_psi:init' )
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if (dft_is_meta()) call h_psi_meta (lda, n, m, psi, hpsi)
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!
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! ... Here we add the Hubbard potential times psi
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!
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IF ( lda_plus_u ) CALL vhpsi( lda, n, m, psi, hpsi )
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!
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! ... the local potential V_Loc psi
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!
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CALL vloc_psi( lda, n, m, psi, vrs(1,current_spin), hpsi )
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!
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! ... Here the product with the non local potential V_NL psi
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!
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IF ( nkb > 0 ) THEN
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!
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CALL calbec ( n, vkb, psi, rbecp, m )
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!
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CALL add_vuspsi( lda, n, m, psi, hpsi )
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!
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END IF
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!
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END SUBROUTINE h_psi_gamma
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!
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!-----------------------------------------------------------------------
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SUBROUTINE h_psi_k ( lda, n, m, psi, hpsi )
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!-----------------------------------------------------------------------
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!
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! ... k-points version
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!
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USE wavefunctions_module, ONLY : psic
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USE becmod, ONLY : becp, calbec
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USE control_flags, ONLY : use_task_groups
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USE task_groups, ONLY : tg_gather
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USE fft_parallel, ONLY : tg_cft3s
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USE fft_base, ONLY : dffts
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USE mp_global, ONLY : nogrp, me_pool
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USE kinds, ONLY : DP
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USE uspp, ONLY : vkb, nkb
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USE wvfct, ONLY : igk, g2kin
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USE gsmooth, ONLY : nls, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, nrxxs
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USE ldaU, ONLY : lda_plus_u
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USE lsda_mod, ONLY : current_spin
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USE scf, ONLY : vrs
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#ifdef EXX
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IF ( exx_is_active() ) CALL vexx( lda, n, m, psi, hpsi )
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USE exx, ONLY : vexx
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USE funct, ONLY : exx_is_active
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#endif
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!
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RETURN
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!
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END SUBROUTINE h_psi_gamma
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USE funct, ONLY : dft_is_meta
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USE bp, ONLY : lelfield,l3dstring,gdir, efield, efield_cry
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: lda, n, m
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COMPLEX(DP), INTENT(IN) :: psi(lda,m)
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COMPLEX(DP), INTENT(OUT):: hpsi(lda,m)
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!
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INTEGER :: ibnd, j, incr, v_siz, ioff, idx
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!
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COMPLEX(DP), ALLOCATABLE :: tg_psi(:)
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REAL(DP), ALLOCATABLE :: tg_vrs(:)
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LOGICAL :: use_tg
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!
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CALL start_clock( 'h_psi:init' )
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!
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use_tg = ( use_task_groups ) .AND. ( m >= nogrp )
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!
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incr = 1
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!
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IF( use_tg ) THEN
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v_siz = dffts%nnrx * nogrp
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ALLOCATE( tg_vrs( v_siz ) )
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ALLOCATE( tg_psi( v_siz ) )
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CALL tg_gather( dffts, vrs(:,current_spin), tg_vrs )
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incr = nogrp
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END IF
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!
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! ... Here we apply the kinetic energy (k+G)^2 psi
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!
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DO ibnd = 1, m
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!
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hpsi(1:n,ibnd) = g2kin(1:n) * psi(1:n,ibnd)
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!
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!-----------------------------------------------------------------------
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#if defined __PGI
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SUBROUTINE h_psi_k( psi )
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#else
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SUBROUTINE h_psi_k( )
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#endif
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!-----------------------------------------------------------------------
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!
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! ... k-points version
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!
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USE wavefunctions_module, ONLY : psic
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USE becmod, ONLY : becp, calbec
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USE control_flags, ONLY : use_task_groups
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USE task_groups, ONLY : tg_gather
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USE fft_parallel, ONLY : tg_cft3s
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USE fft_base, ONLY : dffts
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USE mp_global, ONLY : nogrp, me_pool
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END DO
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!
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CALL stop_clock( 'h_psi:init' )
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!
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if (dft_is_meta()) call h_psi_meta (lda, n, m, psi, hpsi)
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!
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! ... Here we add the Hubbard potential times psi
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!
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IF ( lda_plus_u ) CALL vhpsi( lda, n, m, psi, hpsi )
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!
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! ... the local potential V_Loc psi. First the psi in real space
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!
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DO ibnd = 1, m, incr
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!
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CALL start_clock( 'h_psi:firstfft' )
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!
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IF( use_tg ) THEN
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!
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tg_psi = ( 0.D0, 0.D0 )
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ioff = 0
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!
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DO idx = 1, nogrp
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!
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IF( idx + ibnd - 1 <= m ) THEN
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DO j = 1, n
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tg_psi( nls( igk(j) ) + ioff ) = psi(j,idx+ibnd-1)
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END DO
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END IF
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!
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IMPLICIT NONE
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!
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#if defined __PGI
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COMPLEX(DP) :: psi(:,:)
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#endif
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INTEGER :: ibnd, j, incr, v_siz, ioff, idx
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! counters
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COMPLEX(DP), ALLOCATABLE :: tg_psi(:)
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REAL(DP), ALLOCATABLE :: tg_vrs(:)
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LOGICAL :: use_tg
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!
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CALL start_clock( 'h_psi:init' )
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!
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use_tg = ( use_task_groups ) .AND. ( m >= nogrp )
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!
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incr = 1
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!
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IF( use_tg ) THEN
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v_siz = dffts%nnrx * nogrp
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ALLOCATE( tg_vrs( v_siz ) )
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ALLOCATE( tg_psi( v_siz ) )
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CALL tg_gather( dffts, vrs(:,current_spin), tg_vrs )
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incr = nogrp
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END IF
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!
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! ... Here we apply the kinetic energy (k+G)^2 psi
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!
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DO ibnd = 1, m
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!
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hpsi(1:n,ibnd) = g2kin(1:n) * psi(1:n,ibnd)
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!
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END DO
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!
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CALL stop_clock( 'h_psi:init' )
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if (dft_is_meta()) call h_psi_meta (lda, n, m, psi, hpsi)
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!
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! ... Here we add the Hubbard potential times psi
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!
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IF ( lda_plus_u ) CALL vhpsi( lda, n, m, psi, hpsi )
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!
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! ... the local potential V_Loc psi. First the psi in real space
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!
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DO ibnd = 1, m, incr
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!
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CALL start_clock( 'h_psi:firstfft' )
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!
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IF( use_tg ) THEN
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!
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tg_psi = ( 0.D0, 0.D0 )
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ioff = 0
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!
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DO idx = 1, nogrp
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!
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IF( idx + ibnd - 1 <= m ) THEN
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DO j = 1, n
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tg_psi( nls( igk(j) ) + ioff ) = psi(j,idx+ibnd-1)
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END DO
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END IF
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ioff = ioff + dffts%nnrx
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ioff = ioff + dffts%nnrx
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END DO
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!
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call tg_cft3s ( tg_psi, dffts, 2, use_tg )
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!
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ELSE
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!
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psic(1:nrxxs) = ( 0.D0, 0.D0 )
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!
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psic(nls(igk(1:n))) = psi(1:n,ibnd)
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!
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CALL cft3s( psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, 2 )
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!
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ENDIF
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!
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CALL stop_clock( 'h_psi:firstfft' )
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!
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! ... product with the potential vrs = (vltot+vr) on the smooth grid
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!
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IF( use_tg ) THEN
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do j = 1, nrx1s * nrx2s * dffts%tg_npp( me_pool + 1 )
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tg_psi (j) = tg_psi (j) * tg_vrs(j)
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enddo
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ELSE
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psic(1:nrxxs) = psic(1:nrxxs) * vrs(1:nrxxs,current_spin)
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END IF
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!
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! ... back to reciprocal space
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!
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CALL start_clock( 'h_psi:secondfft' )
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!
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IF( use_tg ) THEN
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!
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call tg_cft3s ( tg_psi, dffts, -2, use_tg )
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!
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ioff = 0
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!
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DO idx = 1, nogrp
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!
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IF( idx + ibnd - 1 <= m ) THEN
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DO j = 1, n
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hpsi (j, ibnd+idx-1) = hpsi (j, ibnd+idx-1) + tg_psi( nls(igk(j)) + ioff )
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END DO
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!
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call tg_cft3s ( tg_psi, dffts, 2, use_tg )
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!
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ELSE
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!
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psic(1:nrxxs) = ( 0.D0, 0.D0 )
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!
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psic(nls(igk(1:n))) = psi(1:n,ibnd)
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!
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CALL cft3s( psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, 2 )
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!
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ENDIF
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!
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CALL stop_clock( 'h_psi:firstfft' )
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!
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! ... product with the potential vrs = (vltot+vr) on the smooth grid
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!
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IF( use_tg ) THEN
|
||||
do j = 1, nrx1s * nrx2s * dffts%tg_npp( me_pool + 1 )
|
||||
tg_psi (j) = tg_psi (j) * tg_vrs(j)
|
||||
enddo
|
||||
ELSE
|
||||
psic(1:nrxxs) = psic(1:nrxxs) * vrs(1:nrxxs,current_spin)
|
||||
END IF
|
||||
!
|
||||
! ... back to reciprocal space
|
||||
!
|
||||
CALL start_clock( 'h_psi:secondfft' )
|
||||
!
|
||||
IF( use_tg ) THEN
|
||||
!
|
||||
call tg_cft3s ( tg_psi, dffts, -2, use_tg )
|
||||
!
|
||||
ioff = 0
|
||||
!
|
||||
DO idx = 1, nogrp
|
||||
!
|
||||
IF( idx + ibnd - 1 <= m ) THEN
|
||||
DO j = 1, n
|
||||
hpsi (j, ibnd+idx-1) = hpsi (j, ibnd+idx-1) + tg_psi( nls(igk(j)) + ioff )
|
||||
END DO
|
||||
END IF
|
||||
!
|
||||
ioff = ioff + dffts%nr3x * dffts%nsw( me_pool + 1 )
|
||||
!
|
||||
END DO
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
CALL cft3s( psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, -2 )
|
||||
!
|
||||
! ... addition to the total product
|
||||
!
|
||||
hpsi(1:n,ibnd) = hpsi(1:n,ibnd) + psic(nls(igk(1:n)))
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL stop_clock( 'h_psi:secondfft' )
|
||||
!
|
||||
END DO
|
||||
!
|
||||
IF( use_tg ) THEN
|
||||
!
|
||||
DEALLOCATE( tg_vrs )
|
||||
DEALLOCATE( tg_psi )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
! ... Here the product with the non local potential V_NL psi
|
||||
!
|
||||
IF ( nkb > 0 ) THEN
|
||||
!
|
||||
CALL calbec( n, vkb, psi, becp, m )
|
||||
!
|
||||
CALL add_vuspsi( lda, n, m, psi, hpsi )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
#ifdef EXX
|
||||
IF ( exx_is_active() ) CALL vexx( lda, n, m, psi, hpsi )
|
||||
#endif
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE h_psi_k
|
||||
END IF
|
||||
!
|
||||
ioff = ioff + dffts%nr3x * dffts%nsw( me_pool + 1 )
|
||||
!
|
||||
END DO
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
CALL cft3s( psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, -2 )
|
||||
!
|
||||
! ... addition to the total product
|
||||
!
|
||||
hpsi(1:n,ibnd) = hpsi(1:n,ibnd) + psic(nls(igk(1:n)))
|
||||
!
|
||||
END IF
|
||||
!
|
||||
END SUBROUTINE h_psi
|
||||
CALL stop_clock( 'h_psi:secondfft' )
|
||||
!
|
||||
END DO
|
||||
!
|
||||
IF( use_tg ) THEN
|
||||
!
|
||||
DEALLOCATE( tg_vrs )
|
||||
DEALLOCATE( tg_psi )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
! ... Here the product with the non local potential V_NL psi
|
||||
!
|
||||
IF ( nkb > 0 ) THEN
|
||||
!
|
||||
CALL calbec( n, vkb, psi, becp, m )
|
||||
!
|
||||
CALL add_vuspsi( lda, n, m, psi, hpsi )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
#ifdef EXX
|
||||
IF ( exx_is_active() ) CALL vexx( lda, n, m, psi, hpsi )
|
||||
#endif
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE h_psi_k
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine h_psi_nc (lda, n, m, psi, hpsi)
|
||||
|
|
|
|||
Loading…
Reference in New Issue