mirror of https://gitlab.com/QEF/q-e.git
Merge remote-tracking branch 'gitlab/develop' into develop01
This commit is contained in:
Samuel Ponce
commit
198915453e
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|
@ -98,7 +98,7 @@ CONTAINS
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! no command-line argument -ndiag N or -northo N is present
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||||
! insert here custom architecture specific default definitions
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#if defined __SCALAPACK
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nproc_ortho_try = MAX( parent_nproc/2, 1 )
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nproc_ortho_try = MAX( parent_nproc, 1 )
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#else
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nproc_ortho_try = 1
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#endif
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|
|
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|
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@ -417,6 +417,10 @@ SUBROUTINE tpsscx_spin( rhoup, rhodw, grhoup2, grhodw2, tauup, taudw, sx, &
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!! up gradient of the charge
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REAL(DP), INTENT(IN) :: grhodw2
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!! down gradient of the charge
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REAL(DP), INTENT(IN) :: tauup
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!! up kinetic energy density
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REAL(DP), INTENT(IN) :: taudw
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!! down kinetic energy density
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REAL(DP), INTENT(OUT) :: sx
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!! exchange energy
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REAL(DP), INTENT(OUT) :: v1xup
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@ -427,10 +431,6 @@ SUBROUTINE tpsscx_spin( rhoup, rhodw, grhoup2, grhodw2, tauup, taudw, sx, &
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!! derivatives of exchange wr. grho - up
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REAL(DP), INTENT(OUT) :: v2xdw
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!! derivatives of exchange wr. grho - down
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REAL(DP), INTENT(OUT) :: tauup
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!! up kinetic energy density
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REAL(DP), INTENT(OUT) :: taudw
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!! down kinetic energy density
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REAL(DP), INTENT(OUT) :: v3xup
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!! derivatives of exchange wr. tau - up
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REAL(DP), INTENT(OUT) :: v3xdw
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@ -1252,7 +1252,7 @@ SUBROUTINE m06lc( rhoa, rhob, grho2a, grho2b, taua, taub, ec, v1c_up, v2c_up, &
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REAL(DP) :: vc_v(2)
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!
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REAL(DP), PARAMETER :: zero = 0._dp, one = 1.0_dp, two = 2.0_dp, three = 3.0_dp, &
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four = 4.0_dp, five = 5.0_dp, six = 6.0_dp, eight = 0.0_dp, &
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four = 4.0_dp, five = 5.0_dp, six = 6.0_dp, eight = 8.0_dp, &
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f12 = one/two, f13 = one/three, f23 = two/three, &
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f53 = five/three, f83 = eight/three, f43 = four/three, &
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pi34 = three/(four*pi), pi2 = pi*pi, f35 = three/five, &
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|
|
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@ -53,7 +53,7 @@ function w0gauss (x, n)
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return
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endif
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! cold smearing (Marzari-Vanderbilt)
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! cold smearing (Marzari-Vanderbilt-DeVita-Payne)
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if (n.eq. - 1) then
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arg = min (200.d0, (x - 1.0d0 / sqrt (2.0d0) ) **2)
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w0gauss = sqrtpm1 * exp ( - arg) * (2.0d0 - sqrt ( 2.0d0) * x)
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|
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@ -15,7 +15,7 @@ function w1gauss (x, n)
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!
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! --> (n>=0) : Methfessel-Paxton case
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!
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! --> (n=-1): Cold smearing (Marzari-Vanderbilt)
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! --> (n=-1): Cold smearing (Marzari-Vanderbilt-DeVita-Payne)
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! w1gauss = 1/sqrt(2*pi)*(x-1/sqrt(2))*exp(-(x-1/sqrt(2))**2)
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!
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! --> (n=-99): Fermi-Dirac case. In this case w1gauss corresponds
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|
|
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@ -15,7 +15,8 @@ function wgauss (x, n)
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!
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! --> (n>=0) : Methfessel-Paxton case. See PRB 40, 3616 (1989).
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!
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! --> (n=-1 ): Cold smearing (Marzari-Vanderbilt). See PRL 82, 3296 (1999)
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! --> (n=-1 ): Cold smearing (Marzari-Vanderbilt-DeVita-Payne).
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! See PRL 82, 3296 (1999)
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! 1/2*erf(x-1/sqrt(2)) + 1/sqrt(2*pi)*exp(-(x-1/sqrt(2))**2) + 1/2
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!
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! --> (n=-99): Fermi-Dirac case: 1.0/(1.0+exp(-x)).
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|
|
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@ -355,6 +355,7 @@ SUBROUTINE tau_xc_spin( length, rho, grho, tau, ex, ec, v1x, v2x, v3x, v1c, v2c,
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!
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INTEGER :: k, ipol, imeta
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REAL(DP) :: rh, zeta, atau, grho2(2), ggrho2
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REAL(DP) :: v2cup, v2cdw
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!
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imeta = get_meta()
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!
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@ -387,8 +388,11 @@ SUBROUTINE tau_xc_spin( length, rho, grho, tau, ex, ec, v1x, v2x, v3x, v1c, v2c,
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CASE( 2 )
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!
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CALL m06lxc_spin( rho(k,1), rho(k,2), grho2(1), grho2(2), tau(k,1), tau(k,2), ex(k), ec(k), &
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v1x(k,1), v1x(k,2), v2x(k,1), v2x(k,2), v3x(k,1), v3x(k,2), &
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v1c(k,1), v1c(k,2), v2c(:,k,1), v2c(:,k,2), v3c(k,1), v3c(k,2) )
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v1x(k,1), v1x(k,2), v2x(k,1), v2x(k,2), v3x(k,1), v3x(k,2), &
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v1c(k,1), v1c(k,2), v2cup , v2cdw , v3c(k,1), v3c(k,2) )
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!
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v2c(:,k,1) = v2cup*grho(:,k,1)
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v2c(:,k,2) = v2cdw*grho(:,k,2)
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!
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CASE DEFAULT
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!
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|
|
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|
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@ -74,7 +74,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program dos.x
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= 1 Methfessel-Paxton of order 1
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= -1 Marzari-Vanderbilt "cold smearing"
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= -1 "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
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=-99 Fermi-Dirac function
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}
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|
|
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@ -43,7 +43,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program projw
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Type of gaussian broadening:
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0 ... Simple Gaussian (default)
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1 ... Methfessel-Paxton of order 1
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-1 ... Marzari-Vanderbilt "cold smearing"
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-1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
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-99 ... Fermi-Dirac function
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}
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}
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|
|
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@ -111,7 +111,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program molec
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Type of gaussian broadening:
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0 ... Simple Gaussian (default)
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1 ... Methfessel-Paxton of order 1
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-1 ... Marzari-Vanderbilt "cold smearing"
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-1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
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-99 ... Fermi-Dirac function
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}
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}
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|
|
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@ -16,7 +16,7 @@ PROGRAM benchmark_libxc
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!! * derivative of LDA (dmxc) ;
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!! * GGA ;
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!! * derivative of GGA (dgcxc) ;
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!! * metaGGA (some discrepancies with the m06_L functional only for correlation potential).
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!! * metaGGA.
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!
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!------------------------------------------------------------------------------------!
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! To be run on a single processor
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|
|
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@ -315,7 +315,6 @@ SUBROUTINE write_lowdin ( filproj, nat, lmax_wfc, nspin, charges, charges_lm )
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!
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DO na = 1, nat
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DO is = 1, nspin
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WRITE(stdout, *) is, nspin, charges(na,0:lmax_wfc,is)
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totcharge(is) = SUM(charges(na,0:lmax_wfc,is))
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ENDDO
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IF ( nspin == 1) THEN
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|
@ -401,12 +400,12 @@ SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
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USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
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USE basis, ONLY : natomwfc, swfcatom
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USE fft_base, ONLY : dfftp
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USE klist, ONLY: xk, nks, nkstot, nelec, ngk, igk_k
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USE lsda_mod, ONLY: nspin
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USE wvfct, ONLY: npwx, nbnd, et
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USE uspp, ONLY: nkb, vkb
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USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
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USE io_files, ONLY: prefix, tmp_dir, nwordwfc, iunwfc
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USE klist, ONLY : xk, nks, nkstot, nelec, ngk, igk_k
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USE lsda_mod, ONLY : nspin
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USE wvfct, ONLY : npwx, nbnd, et
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USE uspp, ONLY : nkb, vkb
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USE becmod, ONLY : bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
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USE io_files, ONLY : prefix, tmp_dir, nwordwfc, iunwfc
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USE control_flags, ONLY: gamma_only
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USE wavefunctions, ONLY: evc
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!
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@ -416,16 +415,15 @@ SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
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!
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CHARACTER (len=*) :: filproj
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LOGICAL :: lwrite_ovp, lbinary
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!
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INTEGER :: npw, ik, ibnd, i, j, k, na, nb, nt, isym, n, m, l, nwfc,&
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nwfc1, lmax_wfc, is
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REAL(DP), ALLOCATABLE :: e (:)
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COMPLEX(DP), ALLOCATABLE :: wfcatom (:,:)
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COMPLEX(DP), ALLOCATABLE :: overlap(:,:), work(:,:), proj0(:,:)
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! Some workspace for k-point calculation ...
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REAL (DP), ALLOCATABLE ::roverlap(:,:), rproj0(:,:)
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! ... or for gamma-point.
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REAL(DP) :: psum
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lmax_wfc, is
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REAL(DP), ALLOCATABLE :: e (:)
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COMPLEX(DP), ALLOCATABLE :: wfcatom (:,:), proj0(:,:)
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! Some workspace for gamma-point calculation ...
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REAL (DP), ALLOCATABLE :: rproj0(:,:)
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COMPLEX(DP), ALLOCATABLE :: overlap(:,:), work(:,:)
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REAL (DP), ALLOCATABLE ::roverlap(:,:)
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!
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INTEGER :: nksinit, nkslast
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LOGICAL :: lsym
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LOGICAL :: freeswfcatom
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@ -442,12 +440,13 @@ SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
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CALL fill_nlmchi ( natomwfc, nwfc, lmax_wfc )
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!
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ALLOCATE( proj (natomwfc, nbnd, nkstot) )
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!
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ALLOCATE( proj_aux (natomwfc, nbnd, nkstot) )
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!
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IF ( lwrite_ovp ) THEN
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ALLOCATE( ovps_aux(natomwfc, natomwfc, nkstot) )
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ALLOCATE( ovps_aux(natomwfc, natomwfc, nkstot) )
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ELSE
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ALLOCATE( ovps_aux(1,1,1) )
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ALLOCATE( ovps_aux(1,1,1) )
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ENDIF
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ovps_aux = (0.d0, 0.d0)
|
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!
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|
|
@ -458,15 +457,14 @@ SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
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freeswfcatom = .false.
|
||||
ENDIF
|
||||
ALLOCATE(wfcatom (npwx, natomwfc) )
|
||||
ALLOCATE(e (natomwfc) )
|
||||
!
|
||||
ALLOCATE(overlap (natomwfc, natomwfc) )
|
||||
overlap= (0.d0,0.d0)
|
||||
!
|
||||
IF ( gamma_only ) THEN
|
||||
ALLOCATE(roverlap (natomwfc, natomwfc) )
|
||||
roverlap= 0.d0
|
||||
ENDIF
|
||||
CALL allocate_bec_type (nkb, natomwfc, becp )
|
||||
ALLOCATE(e (natomwfc) )
|
||||
!
|
||||
! loop on k points
|
||||
!
|
||||
|
|
@ -477,10 +475,14 @@ SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
|
||||
CALL atomic_wfc (ik, wfcatom)
|
||||
|
||||
CALL allocate_bec_type (nkb, natomwfc, becp )
|
||||
!
|
||||
CALL init_us_2 (npw, igk_k(1,ik), xk (1, ik), vkb)
|
||||
CALL calbec ( npw, vkb, wfcatom, becp)
|
||||
CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom)
|
||||
!
|
||||
CALL deallocate_bec_type (becp)
|
||||
!
|
||||
! wfcatom = |phi_i> , swfcatom = \hat S |phi_i>
|
||||
! calculate overlap matrix O_ij = <phi_i|\hat S|\phi_j>
|
||||
!
|
||||
|
|
@ -499,8 +501,6 @@ SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
ovps_aux(1:natomwfc,1:natomwfc,ik) = overlap(1:natomwfc,1:natomwfc)
|
||||
!
|
||||
ENDIF
|
||||
|
||||
|
||||
!
|
||||
! calculate O^{-1/2}
|
||||
!
|
||||
|
|
@ -531,14 +531,13 @@ SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
CALL ZGEMM ('n', 't', npw, natomwfc, natomwfc, (1.d0, 0.d0) , &
|
||||
swfcatom, npwx, overlap, natomwfc, (0.d0, 0.d0), wfcatom, npwx)
|
||||
ENDIF
|
||||
|
||||
!
|
||||
! make the projection <psi_i| O^{-1/2} \hat S | phi_j>,
|
||||
! symmetrize the projections if required
|
||||
!
|
||||
IF ( gamma_only ) THEN
|
||||
!
|
||||
ALLOCATE(rproj0(natomwfc,nbnd) )
|
||||
ALLOCATE( rproj0(natomwfc,nbnd) )
|
||||
CALL calbec ( npw, wfcatom, evc, rproj0)
|
||||
proj_aux(:,:,ik) = cmplx( rproj0(:,:), 0.0_dp, kind=dp )
|
||||
IF (lsym) THEN
|
||||
|
|
@ -550,11 +549,11 @@ SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
!
|
||||
ELSE
|
||||
!
|
||||
ALLOCATE(proj0(natomwfc,nbnd) )
|
||||
ALLOCATE( proj0(natomwfc,nbnd) )
|
||||
CALL calbec ( npw, wfcatom, evc, proj0)
|
||||
proj_aux(:,:,ik) = proj0(:,:)
|
||||
IF (lsym) THEN
|
||||
CALL sym_proj_k ( proj0, proj(:,:,ik))
|
||||
CALL sym_proj_k (proj0, proj(:,:,ik))
|
||||
ELSE
|
||||
proj(:,:,ik)=abs(proj0(:,:))**2
|
||||
ENDIF
|
||||
|
|
@ -565,25 +564,23 @@ SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
ENDDO
|
||||
!
|
||||
DEALLOCATE (e)
|
||||
DEALLOCATE (wfcatom)
|
||||
IF (freeswfcatom) DEALLOCATE (swfcatom)
|
||||
IF ( gamma_only ) THEN
|
||||
DEALLOCATE (roverlap)
|
||||
ENDIF
|
||||
CALL deallocate_bec_type (becp)
|
||||
DEALLOCATE (overlap)
|
||||
DEALLOCATE (wfcatom)
|
||||
IF (freeswfcatom) DEALLOCATE (swfcatom)
|
||||
!
|
||||
! vectors et and proj are distributed across the pools
|
||||
! collect data for all k-points to the first pool
|
||||
!
|
||||
CALL poolrecover (et, nbnd, nkstot, nks)
|
||||
CALL poolrecover (proj, nbnd * natomwfc, nkstot, nks)
|
||||
CALL poolrecover (proj_aux, 2 * nbnd * natomwfc, nkstot, nks)
|
||||
!
|
||||
CALL poolrecover (proj_aux, 2 * nbnd * natomwfc, nkstot, nks)
|
||||
IF ( lwrite_ovp ) THEN
|
||||
CALL poolrecover (ovps_aux, 2 * natomwfc * natomwfc, nkstot, nks)
|
||||
ENDIF
|
||||
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
|
|
@ -600,7 +597,7 @@ SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
!
|
||||
! write to standard output
|
||||
!
|
||||
CALL write_proj( lmax_wfc, filproj )
|
||||
CALL write_proj( lmax_wfc, filproj, proj )
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
|
|
@ -773,10 +770,10 @@ SUBROUTINE sym_proj_so (domag, proj0, proj_out )
|
|||
COMPLEX(DP), INTENT(IN) :: proj0 (natomwfc, nbnd)
|
||||
REAL (DP), INTENT(OUT):: proj_out(natomwfc, nbnd)
|
||||
!
|
||||
INTEGER :: na, nb, n, l, m, m1, ind, ind0, jj, isym, nwfc, nwfc1, ibnd
|
||||
INTEGER :: na, nb, n, l, m, m1, ind, ind0, isym, nwfc, nwfc1, ibnd
|
||||
REAL(DP) :: jj
|
||||
COMPLEX(DP), ALLOCATABLE :: work1(:)
|
||||
COMPLEX(DP) :: d12(2, 2, 48), d32(4, 4, 48), d52(6, 6, 48), &
|
||||
d72(8, 8, 48)
|
||||
COMPLEX(DP) :: d12(2, 2, 48), d32(4, 4, 48), d52(6, 6, 48), d72(8, 8, 48)
|
||||
!
|
||||
! initialize D_Sj for j=1/2, j=3/2, j=5/2 and j=7/2
|
||||
!
|
||||
|
|
@ -952,7 +949,7 @@ SUBROUTINE sym_proj_nc ( proj0, proj_out )
|
|||
!
|
||||
END SUBROUTINE sym_proj_nc
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE write_proj ( lmax_wfc, filproj )
|
||||
SUBROUTINE write_proj ( lmax_wfc, filproj, proj )
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
|
|
@ -960,19 +957,24 @@ SUBROUTINE write_proj ( lmax_wfc, filproj )
|
|||
USE constants, ONLY : rytoev, eps4
|
||||
USE basis, ONLY : natomwfc
|
||||
USE lsda_mod, ONLY : nspin, isk, current_spin
|
||||
USE noncollin_module, ONLY : noncolin
|
||||
USE spin_orb, ONLY : lspinorb
|
||||
USE klist, ONLY : nkstot, xk
|
||||
USE ions_base, ONLY : nat, ityp, atm
|
||||
USE wvfct, ONLY : et, wg, nbnd
|
||||
USE projections,ONLY : nlmchi, proj
|
||||
USE projections,ONLY : nlmchi
|
||||
!
|
||||
IMPLICIT NONE
|
||||
INTEGER, INTENT(in) :: lmax_wfc
|
||||
CHARACTER (len=*), INTENT(in) :: filproj
|
||||
INTEGER :: nwfc, ibnd, i, j, ik, na, l, m
|
||||
REAL(DP), INTENT(IN) :: proj(natomwfc,nbnd,nkstot)
|
||||
!
|
||||
INTEGER :: nspin0, nwfc, ibnd, i, j, ik, na, l, m
|
||||
INTEGER, ALLOCATABLE :: idx(:)
|
||||
REAL(DP) :: psum
|
||||
REAL(DP), ALLOCATABLE :: proj1 (:)
|
||||
REAL(DP), ALLOCATABLE :: charges(:,:,:), charges_lm(:,:,:,:)
|
||||
REAL (DP), EXTERNAL :: compute_mj
|
||||
!
|
||||
INTERFACE
|
||||
SUBROUTINE write_lowdin ( filproj, nat, lmax_wfc, nspin, charges, charges_lm )
|
||||
|
|
@ -988,12 +990,24 @@ SUBROUTINE write_proj ( lmax_wfc, filproj )
|
|||
WRITE( stdout,'(/5x,"Atomic states used for projection")')
|
||||
WRITE( stdout,'( 5x,"(read from pseudopotential files):"/)')
|
||||
DO nwfc = 1, natomwfc
|
||||
WRITE(stdout,1000) &
|
||||
WRITE(stdout,1000, ADVANCE="no" ) &
|
||||
nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
|
||||
nlmchi(nwfc)%n, nlmchi(nwfc)%l, nlmchi(nwfc)%m
|
||||
nlmchi(nwfc)%n, nlmchi(nwfc)%l
|
||||
IF ( lspinorb ) THEN
|
||||
WRITE(stdout,1001) nlmchi(nwfc)%jj, &
|
||||
compute_mj(nlmchi(nwfc)%jj,nlmchi(nwfc)%l,nlmchi(nwfc)%m)
|
||||
ELSE IF ( noncolin ) THEN
|
||||
WRITE(stdout,1002) nlmchi(nwfc)%m, &
|
||||
0.5d0-int(nlmchi(nwfc)%ind/(2*nlmchi(nwfc)%l+2))
|
||||
ELSE
|
||||
WRITE(stdout,1003) nlmchi(nwfc)%m
|
||||
END IF
|
||||
ENDDO
|
||||
1000 FORMAT (5x,"state #",i4,": atom ",i3," (",a3,"), wfc ",i2, &
|
||||
" (l=",i1," m=",i2,")")
|
||||
" (l=",i1)
|
||||
1001 FORMAT (" j=",f3.1," m_j=",f4.1,")")
|
||||
1002 FORMAT (" m=",i2," s_z=",f4.1,")")
|
||||
1003 FORMAT (" m=",i2,")")
|
||||
!
|
||||
ALLOCATE(idx(natomwfc), proj1 (natomwfc) )
|
||||
DO ik = 1, nkstot
|
||||
|
|
@ -1024,10 +1038,12 @@ SUBROUTINE write_proj ( lmax_wfc, filproj )
|
|||
!
|
||||
! fancy (?!?) formatting
|
||||
!
|
||||
WRITE( stdout, '(5x,"psi = ",5(f5.3,"*[#",i4,"]+"))') &
|
||||
(proj1 (i), idx(i), i = 1, min(5,nwfc))
|
||||
WRITE( stdout,'(5x,"psi = ",f5.3,"*[#",i4,"]"))',advance='no') &
|
||||
proj1 (1), idx(1)
|
||||
WRITE( stdout, '("+",5(f5.3,"*[#",i4,"]"))') &
|
||||
(proj1 (i), idx(i), i = 2, min(5,nwfc))
|
||||
DO j = 1, (nwfc-1)/5
|
||||
WRITE( stdout, '(10x,"+",5(f5.3,"*[#",i4,"]+"))') &
|
||||
WRITE( stdout, '(10x,"+",5(f5.3,"*[#",i4,"]"))') &
|
||||
(proj1 (i), idx(i), i = 5*j+1, min(5*(j+1),nwfc))
|
||||
ENDDO
|
||||
psum = SUM ( proj(1:natomwfc, ibnd, ik) )
|
||||
|
|
@ -1039,34 +1055,54 @@ SUBROUTINE write_proj ( lmax_wfc, filproj )
|
|||
!
|
||||
! estimate partial charges (Loewdin) on each atom
|
||||
!
|
||||
ALLOCATE ( charges (nat, 0:lmax_wfc, nspin ) )
|
||||
ALLOCATE ( charges_lm (nat, 0:lmax_wfc, 1:2*lmax_wfc+1, nspin ) )
|
||||
IF ( lspinorb ) THEN
|
||||
nspin0 = 1
|
||||
ELSE IF ( noncolin ) THEN
|
||||
nspin0 = 2
|
||||
ELSE
|
||||
nspin0 = nspin
|
||||
END IF
|
||||
ALLOCATE ( charges (nat, 0:lmax_wfc, nspin0 ) )
|
||||
charges = 0.0d0
|
||||
charges_lm = 0.d0
|
||||
IF ( nspin /= 4 ) THEN
|
||||
ALLOCATE ( charges_lm (nat, 0:lmax_wfc, 1:2*lmax_wfc+1, nspin ) )
|
||||
charges_lm = 0.d0
|
||||
END IF
|
||||
DO ik = 1, nkstot
|
||||
IF ( nspin == 1 ) THEN
|
||||
current_spin = 1
|
||||
ELSEIF ( nspin == 2 ) THEN
|
||||
IF ( nspin == 2 ) THEN
|
||||
current_spin = isk ( ik )
|
||||
ELSE
|
||||
CALL errore ('write_proj',' called in the wrong case ',1)
|
||||
current_spin = 1
|
||||
ENDIF
|
||||
DO ibnd = 1, nbnd
|
||||
DO nwfc = 1, natomwfc
|
||||
na= nlmchi(nwfc)%na
|
||||
l = nlmchi(nwfc)%l
|
||||
m = nlmchi(nwfc)%m
|
||||
IF ( noncolin .AND. .NOT. lspinorb ) THEN
|
||||
IF (nlmchi(nwfc)%ind<=(2*l+1)) THEN
|
||||
current_spin = 1
|
||||
ELSE
|
||||
current_spin = 2
|
||||
ENDIF
|
||||
END IF
|
||||
charges(na,l,current_spin) = charges(na,l,current_spin) + &
|
||||
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
|
||||
charges_lm(na,l,m,current_spin) = charges_lm(na,l,m,current_spin) + &
|
||||
IF ( nspin /= 4 ) THEN
|
||||
m = nlmchi(nwfc)%m
|
||||
charges_lm(na,l,m,current_spin) = charges_lm(na,l,m,current_spin) + &
|
||||
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
|
||||
END IF
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
CALL write_lowdin ( filproj, nat, lmax_wfc, nspin, charges, charges_lm )
|
||||
!
|
||||
DEALLOCATE (charges, charges_lm)
|
||||
IF ( nspin /= 4 ) THEN
|
||||
CALL write_lowdin ( filproj, nat, lmax_wfc, nspin, charges, charges_lm )
|
||||
DEALLOCATE (charges_lm)
|
||||
ELSE
|
||||
CALL write_lowdin ( filproj, nat, lmax_wfc, nspin0, charges )
|
||||
END IF
|
||||
DEALLOCATE (charges)
|
||||
!
|
||||
END SUBROUTINE write_proj
|
||||
!
|
||||
|
|
@ -1088,7 +1124,7 @@ SUBROUTINE projwave_nc(filproj, lsym, lwrite_ovp, lbinary, ef_0 )
|
|||
USE uspp, ONLY: nkb, vkb
|
||||
USE uspp_param, ONLY: upf
|
||||
USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
|
||||
USE io_files, ONLY: prefix, tmp_dir, nwordwfc, iunwfc
|
||||
USE io_files, ONLY: prefix, nwordwfc, iunwfc
|
||||
USE wavefunctions, ONLY: evc
|
||||
USE mp, ONLY : mp_sum
|
||||
USE mp_pools, ONLY : inter_pool_comm, intra_pool_comm
|
||||
|
|
@ -1105,30 +1141,18 @@ SUBROUTINE projwave_nc(filproj, lsym, lwrite_ovp, lbinary, ef_0 )
|
|||
LOGICAL :: freeswfcatom
|
||||
!
|
||||
INTEGER :: ik, ibnd, i, j, k, na, nb, nt, isym, ind, n, m, m1, n1, &
|
||||
n2, l, nwfc, nwfc1, lmax_wfc, is, nspin0, npw, ind0
|
||||
n2, l, nwfc, lmax_wfc, is, npw
|
||||
REAL(DP) :: jj, ef_0, eband_proj_tot, eband_tot
|
||||
REAL(DP), ALLOCATABLE :: e (:)
|
||||
COMPLEX(DP), ALLOCATABLE :: wfcatom (:,:)
|
||||
COMPLEX(DP), ALLOCATABLE :: overlap(:,:), work(:,:), proj0(:,:)
|
||||
! Some workspace for k-point calculation ...
|
||||
REAL(DP), ALLOCATABLE :: charges(:,:,:), proj1 (:), eband_proj(:)
|
||||
REAL(DP) :: psum, fact(2), compute_mj
|
||||
INTEGER, ALLOCATABLE :: idx(:)
|
||||
REAL(DP), ALLOCATABLE :: eband_proj(:)
|
||||
REAL(DP) :: psum
|
||||
|
||||
!
|
||||
!
|
||||
INTERFACE
|
||||
SUBROUTINE write_lowdin ( filproj, nat, lmax_wfc, nspin, charges, charges_lm )
|
||||
IMPORT :: DP
|
||||
CHARACTER (len=*), INTENT(in) :: filproj
|
||||
INTEGER, INTENT(IN) :: nat, lmax_wfc, nspin
|
||||
REAL(DP), INTENT(in) :: charges (nat, 0:lmax_wfc, nspin )
|
||||
REAL(DP), INTENT(in), OPTIONAL :: charges_lm (nat, 0:lmax_wfc, 1:2*lmax_wfc+1, nspin )
|
||||
END SUBROUTINE write_lowdin
|
||||
END INTERFACE
|
||||
!
|
||||
IF (.not.noncolin) CALL errore('projwave_nc','called in the wrong case',1)
|
||||
IF (gamma_only) CALL errore('projwave_nc','gamma_only not yet implemented',1)
|
||||
WRITE( stdout, '(/5x,"Calling projwave .... ")')
|
||||
IF ( natomwfc <= 0 ) CALL errore &
|
||||
('projwave_nc', 'Cannot project on zero atomic wavefunctions!', 1)
|
||||
!
|
||||
|
|
@ -1369,108 +1393,7 @@ ENDIF
|
|||
!
|
||||
! write on the standard output file
|
||||
!
|
||||
WRITE( stdout,'(/5x,"Atomic states used for projection")')
|
||||
WRITE( stdout,'( 5x,"(read from pseudopotential files):"/)')
|
||||
IF (lspinorb) THEN
|
||||
DO nwfc = 1, natomwfc
|
||||
WRITE(stdout,1000) &
|
||||
nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
|
||||
nlmchi(nwfc)%n, nlmchi(nwfc)%jj, nlmchi(nwfc)%l, &
|
||||
compute_mj(nlmchi(nwfc)%jj,nlmchi(nwfc)%l,nlmchi(nwfc)%m)
|
||||
ENDDO
|
||||
1000 FORMAT (5x,"state #",i4,": atom ",i3," (",a3,"), wfc ",i2, &
|
||||
" (j=",f3.1," l=",i1," m_j=",f4.1,")")
|
||||
ELSE
|
||||
DO nwfc = 1, natomwfc
|
||||
WRITE(stdout,1500) &
|
||||
nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
|
||||
nlmchi(nwfc)%n, nlmchi(nwfc)%l, nlmchi(nwfc)%m, &
|
||||
0.5d0-int(nlmchi(nwfc)%ind/(2*nlmchi(nwfc)%l+2))
|
||||
ENDDO
|
||||
1500 FORMAT (5x,"state #",i4,": atom ",i3," (",a3,"), wfc ",i2, &
|
||||
" (l=",i1," m=",i2," s_z=",f4.1,")")
|
||||
ENDIF
|
||||
!
|
||||
ALLOCATE(idx (natomwfc), proj1 (natomwfc) )
|
||||
DO ik = 1, nkstot
|
||||
WRITE( stdout, '(/" k = ",3f14.10)') (xk (i, ik) , i = 1, 3)
|
||||
DO ibnd = 1, nbnd
|
||||
WRITE( stdout, '("==== e(",i4,") = ",f11.5," eV ==== ")') &
|
||||
ibnd, et (ibnd, ik) * rytoev
|
||||
!
|
||||
! sort projections by magnitude, in decreasing order
|
||||
!
|
||||
DO nwfc = 1, natomwfc
|
||||
idx (nwfc) = 0
|
||||
proj1 (nwfc) = - proj (nwfc, ibnd, ik)
|
||||
ENDDO
|
||||
CALL hpsort_eps (natomwfc, proj1, idx, eps4)
|
||||
!
|
||||
! only projections that are larger than 0.001 are written
|
||||
!
|
||||
DO nwfc = 1, natomwfc
|
||||
proj1 (nwfc) = - proj1(nwfc)
|
||||
IF ( abs (proj1(nwfc)) < 0.001d0 ) GOTO 20
|
||||
ENDDO
|
||||
nwfc = natomwfc + 1
|
||||
20 nwfc = nwfc -1
|
||||
!
|
||||
! fancy (?!?) formatting
|
||||
!
|
||||
WRITE( stdout, '(5x,"psi = ",5(f5.3,"*[#",i4,"]+"))') &
|
||||
(proj1 (i), idx(i), i = 1, min(5,nwfc))
|
||||
DO j = 1, (nwfc-1)/5
|
||||
WRITE( stdout, '(10x,"+",5(f5.3,"*[#",i4,"]+"))') &
|
||||
(proj1 (i), idx(i), i = 5*j+1, min(5*(j+1),nwfc))
|
||||
ENDDO
|
||||
psum = SUM ( proj(1:natomwfc, ibnd, ik) )
|
||||
WRITE( stdout, '(4x,"|psi|^2 = ",f5.3)') psum
|
||||
!
|
||||
ENDDO
|
||||
ENDDO
|
||||
DEALLOCATE (idx, proj1)
|
||||
!
|
||||
! estimate partial charges (Loewdin) on each atom
|
||||
!
|
||||
IF (lspinorb) THEN
|
||||
nspin0 = 1
|
||||
ELSE
|
||||
nspin0 = 2
|
||||
ENDIF
|
||||
ALLOCATE ( charges (nat, 0:lmax_wfc, nspin0 ) )
|
||||
charges = 0.0d0
|
||||
IF (lspinorb) THEN
|
||||
DO ik = 1, nkstot
|
||||
DO ibnd = 1, nbnd
|
||||
DO nwfc = 1, natomwfc
|
||||
na= nlmchi(nwfc)%na
|
||||
l = nlmchi(nwfc)%l
|
||||
charges(na,l,1) = charges(na,l,1) + &
|
||||
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ELSE
|
||||
DO ik = 1, nkstot
|
||||
DO ibnd = 1, nbnd
|
||||
DO nwfc = 1, natomwfc
|
||||
na= nlmchi(nwfc)%na
|
||||
l = nlmchi(nwfc)%l
|
||||
IF ( nlmchi(nwfc)%ind<=(2*l+1)) THEN
|
||||
charges(na,l,1) = charges(na,l,1) + &
|
||||
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
|
||||
ELSE
|
||||
charges(na,l,2) = charges(na,l,2) + &
|
||||
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDIF
|
||||
!
|
||||
CALL write_lowdin ( filproj, nat, lmax_wfc, nspin0, charges )
|
||||
!
|
||||
DEALLOCATE (charges)
|
||||
CALL write_proj( lmax_wfc, filproj, proj )
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
|
|
@ -1497,7 +1420,7 @@ SUBROUTINE projwave_paw( filproj)
|
|||
USE uspp, ONLY: nkb, vkb
|
||||
USE uspp_param, ONLY : upf
|
||||
USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
|
||||
USE io_files, ONLY: prefix, tmp_dir, nwordwfc, iunwfc
|
||||
USE io_files, ONLY: prefix, nwordwfc, iunwfc
|
||||
USE wavefunctions, ONLY: evc
|
||||
!
|
||||
USE projections
|
||||
|
|
@ -1508,7 +1431,7 @@ SUBROUTINE projwave_paw( filproj)
|
|||
LOGICAL :: lwrite_ovp, lbinary
|
||||
!
|
||||
INTEGER :: npw, ik, ibnd, i, j, k, na, nb, nt, isym, n, m, l, nwfc,&
|
||||
nwfc1, lmax_wfc, is, ndm, mr,nbp
|
||||
nwfc1, is, ndm, mr,nbp
|
||||
REAL(DP), ALLOCATABLE :: e (:), aux(:), pcharge(:,:,:)
|
||||
COMPLEX(DP), ALLOCATABLE :: wfcatom (:,:)
|
||||
COMPLEX(DP), ALLOCATABLE :: overlap(:,:), work(:,:),work1(:), proj0(:,:)
|
||||
|
|
@ -1863,53 +1786,49 @@ SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
USE io_global, ONLY : stdout, ionode
|
||||
USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
|
||||
USE basis, ONLY : natomwfc, swfcatom
|
||||
USE cell_base
|
||||
USE constants, ONLY: rytoev
|
||||
USE fft_base, ONLY : dfftp
|
||||
USE klist, ONLY: xk, nks, nkstot, nelec, ngk, igk_k
|
||||
USE lsda_mod, ONLY: nspin, isk, current_spin
|
||||
USE wvfct, ONLY: npwx, nbnd, et, wg
|
||||
USE fft_base, ONLY : dfftp
|
||||
USE klist, ONLY : xk, nks, nkstot, nelec, ngk, igk_k
|
||||
USE lsda_mod, ONLY : nspin
|
||||
USE wvfct, ONLY : npwx, nbnd, et
|
||||
USE uspp, ONLY : nkb, vkb
|
||||
USE becmod, ONLY : bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
|
||||
USE io_files, ONLY : prefix, tmp_dir, nwordwfc, iunwfc
|
||||
USE control_flags, ONLY: gamma_only
|
||||
USE uspp, ONLY: nkb, vkb
|
||||
USE uspp_param, ONLY: upf
|
||||
USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
|
||||
USE io_files, ONLY: nd_nmbr, prefix, tmp_dir, nwordwfc, iunwfc
|
||||
USE spin_orb, ONLY: lspinorb
|
||||
USE mp, ONLY: mp_bcast
|
||||
USE mp_pools, ONLY: root_pool, intra_pool_comm
|
||||
USE mp_diag, ONLY: ortho_comm, np_ortho, me_ortho, ortho_comm_id, &
|
||||
leg_ortho, ortho_cntx
|
||||
USE wavefunctions, ONLY: evc
|
||||
!
|
||||
USE projections
|
||||
!
|
||||
USE io_files, ONLY: nd_nmbr
|
||||
USE mp, ONLY: mp_bcast
|
||||
USE mp_pools, ONLY: root_pool, intra_pool_comm
|
||||
USE mp_diag, ONLY: ortho_comm, np_ortho, me_ortho, ortho_comm_id, &
|
||||
leg_ortho, ortho_cntx
|
||||
USE parallel_toolkit, ONLY : zsqmred, zsqmher, zsqmdst, zsqmcll, dsqmsym
|
||||
USE zhpev_module, ONLY : pzhpev_drv, zhpev_drv
|
||||
USE descriptors, ONLY : la_descriptor, descla_init
|
||||
USE projections
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER, EXTERNAL :: find_free_unit
|
||||
!
|
||||
COMPLEX(DP), PARAMETER :: zero = ( 0.0d0, 0.0d0 )
|
||||
COMPLEX(DP), PARAMETER :: one = ( 1.0d0, 0.0d0 )
|
||||
|
||||
CHARACTER (len=*) :: filproj
|
||||
LOGICAL :: lwrite_ovp, lbinary
|
||||
!
|
||||
INTEGER :: npw, ik, ibnd, i, j, na, nb, nt, isym, n, m, l, nwfc,&
|
||||
nwfc1, lmax_wfc, is, iunproj, iunaux
|
||||
LOGICAL :: lwrite_ovp, lbinary
|
||||
INTEGER :: npw, ik, ibnd, i, j, k, na, nb, nt, isym, n, m, l, nwfc,&
|
||||
lmax_wfc, is
|
||||
REAL(DP), ALLOCATABLE :: e (:)
|
||||
COMPLEX(DP), ALLOCATABLE :: wfcatom (:,:)
|
||||
COMPLEX(DP), ALLOCATABLE :: proj0(:,:)
|
||||
COMPLEX(DP), ALLOCATABLE :: overlap_d(:,:), work_d(:,:), diag(:,:), vv(:,:)
|
||||
COMPLEX(DP), ALLOCATABLE :: wfcatom (:,:), proj0(:,:)
|
||||
COMPLEX(DP), ALLOCATABLE :: e_work_d(:,:)
|
||||
! Some workspace for k-point calculation ...
|
||||
! Some workspace for gamma-point calculation ...
|
||||
REAL (DP), ALLOCATABLE :: rproj0(:,:)
|
||||
COMPLEX(DP), ALLOCATABLE :: overlap_d(:,:), work_d(:,:), diag(:,:), vv(:,:)
|
||||
REAL (DP), ALLOCATABLE ::roverlap_d(:,:)
|
||||
! ... or for gamma-point.
|
||||
!
|
||||
INTEGER :: nksinit, nkslast
|
||||
CHARACTER(len=256) :: auxname
|
||||
LOGICAL :: lsym
|
||||
LOGICAL :: freeswfcatom
|
||||
!
|
||||
INTEGER :: iunaux
|
||||
INTEGER, EXTERNAL :: find_free_unit
|
||||
CHARACTER(len=256) :: auxname
|
||||
!
|
||||
TYPE(la_descriptor) :: desc
|
||||
TYPE(la_descriptor), ALLOCATABLE :: desc_ip( :, : )
|
||||
INTEGER, ALLOCATABLE :: rank_ip( :, : )
|
||||
|
|
@ -1921,19 +1840,43 @@ SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
INTEGER, ALLOCATABLE :: notcnv_ip( : )
|
||||
INTEGER, ALLOCATABLE :: ic_notcnv( : )
|
||||
!
|
||||
!
|
||||
IF ( natomwfc <= 0 ) CALL errore &
|
||||
('pprojwave', 'Cannot project on zero atomic wavefunctions!', 1)
|
||||
WRITE( stdout, '(/5x,"Calling pprojwave .... ")')
|
||||
('projwave', 'Cannot project on zero atomic wavefunctions!', 1)
|
||||
WRITE( stdout, '(/5x,"Calling projwave .... ")')
|
||||
IF ( gamma_only ) &
|
||||
WRITE( stdout, '(5x,"gamma-point specific algorithms are used")')
|
||||
!
|
||||
! fill structure nlmchi
|
||||
!
|
||||
CALL fill_nlmchi ( natomwfc, nwfc, lmax_wfc )
|
||||
!
|
||||
ALLOCATE( proj (natomwfc, nbnd, nkstot) )
|
||||
!
|
||||
IF ( lwrite_ovp ) lwrite_ovp = .FALSE. ! not implemented?
|
||||
!
|
||||
IF ( lwrite_ovp ) THEN
|
||||
ALLOCATE( ovps_aux(natomwfc, natomwfc, nkstot) )
|
||||
ELSE
|
||||
ALLOCATE( ovps_aux(1, 1, 1) )
|
||||
ENDIF
|
||||
ovps_aux = (0.d0, 0.d0)
|
||||
!
|
||||
IF (.not. ALLOCATED(swfcatom)) THEN
|
||||
ALLOCATE(swfcatom (npwx , natomwfc ) )
|
||||
freeswfcatom = .true.
|
||||
ELSE
|
||||
freeswfcatom = .false.
|
||||
ENDIF
|
||||
ALLOCATE(wfcatom (npwx, natomwfc) )
|
||||
ALLOCATE(e (natomwfc) )
|
||||
!
|
||||
! Open file as temporary storage
|
||||
!
|
||||
iunaux = find_free_unit()
|
||||
auxname = TRIM(tmp_dir) // TRIM(ADJUSTL(prefix)) // '.AUX' // TRIM(nd_nmbr)
|
||||
OPEN( unit=iunaux, file=trim(auxname), status='unknown', form='unformatted')
|
||||
!
|
||||
!
|
||||
ALLOCATE( ic_notcnv( np_ortho(2) ) )
|
||||
ALLOCATE( notcnv_ip( np_ortho(2) ) )
|
||||
ALLOCATE( desc_ip( np_ortho(1), np_ortho(2) ) )
|
||||
|
|
@ -1941,10 +1884,6 @@ SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
!
|
||||
CALL desc_init( natomwfc, desc, desc_ip )
|
||||
!
|
||||
! fill structure nlmchi
|
||||
!
|
||||
CALL fill_nlmchi ( natomwfc, nwfc, lmax_wfc )
|
||||
!
|
||||
IF( ionode ) THEN
|
||||
WRITE( stdout, * )
|
||||
WRITE( stdout, * ) ' Problem Sizes '
|
||||
|
|
@ -1956,26 +1895,6 @@ SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
WRITE( stdout, * )
|
||||
ENDIF
|
||||
!
|
||||
ALLOCATE( proj (natomwfc, nbnd, nkstot) )
|
||||
!
|
||||
IF ( lwrite_ovp .AND. .FALSE. ) THEN
|
||||
ALLOCATE( ovps_aux (natomwfc, natomwfc, nkstot) )
|
||||
ELSE
|
||||
ALLOCATE( ovps_aux (1, 1, 1) )
|
||||
ENDIF
|
||||
ovps_aux = (0.d0, 0.d0)
|
||||
|
||||
|
||||
IF (.not. ALLOCATED(swfcatom)) THEN
|
||||
ALLOCATE(swfcatom (npwx , natomwfc ) )
|
||||
freeswfcatom = .true.
|
||||
ELSE
|
||||
freeswfcatom = .false.
|
||||
ENDIF
|
||||
ALLOCATE(wfcatom (npwx, natomwfc) )
|
||||
!
|
||||
ALLOCATE(e (natomwfc) )
|
||||
!
|
||||
! loop on k points
|
||||
!
|
||||
DO ik = 1, nks
|
||||
|
|
@ -1985,13 +1904,12 @@ SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
|
||||
CALL atomic_wfc (ik, wfcatom)
|
||||
|
||||
CALL allocate_bec_type (nkb, natomwfc, becp )
|
||||
!
|
||||
CALL init_us_2 (npw, igk_k(1,ik), xk (1, ik), vkb)
|
||||
|
||||
CALL allocate_bec_type ( nkb, natomwfc, becp )
|
||||
CALL calbec ( npw, vkb, wfcatom, becp)
|
||||
|
||||
CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom)
|
||||
|
||||
!
|
||||
CALL deallocate_bec_type (becp)
|
||||
!
|
||||
! wfcatom = |phi_i> , swfcatom = \hat S |phi_i>
|
||||
|
|
@ -2058,7 +1976,8 @@ SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
e_work_d( i, j ) = e( j + desc%ic - 1 ) * work_d( i, j )
|
||||
ENDDO
|
||||
ENDDO
|
||||
CALL sqr_zmm_cannon( 'N', 'C', natomwfc, ONE, e_work_d, nx, work_d, nx, ZERO, overlap_d, nx, desc )
|
||||
CALL sqr_zmm_cannon( 'N', 'C', natomwfc, (1.0_dp,0.0_dp), e_work_d, &
|
||||
nx, work_d, nx, (0.0_dp, 0.0_dp), overlap_d, nx, desc )
|
||||
CALL zsqmher( natomwfc, overlap_d, nx, desc )
|
||||
DEALLOCATE( e_work_d )
|
||||
ENDIF
|
||||
|
|
@ -2076,7 +1995,6 @@ SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
CALL wf_times_overlap( swfcatom, overlap_d, wfcatom )
|
||||
ENDIF
|
||||
IF( ALLOCATED( overlap_d ) ) DEALLOCATE( overlap_d )
|
||||
|
||||
!
|
||||
! make the projection <psi_i| O^{-1/2} \hat S | phi_j>,
|
||||
! symmetrize the projections if required
|
||||
|
|
@ -2106,28 +2024,24 @@ SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
DEALLOCATE (proj0)
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
! on k-points
|
||||
ENDDO
|
||||
!
|
||||
DEALLOCATE (e)
|
||||
!
|
||||
DEALLOCATE (wfcatom)
|
||||
IF (freeswfcatom) DEALLOCATE (swfcatom)
|
||||
!
|
||||
CLOSE( unit=iunaux )
|
||||
!
|
||||
!
|
||||
! vectors et and proj are distributed across the pools
|
||||
! collect data for all k-points to the first pool
|
||||
!
|
||||
CALL poolrecover (et, nbnd, nkstot, nks)
|
||||
CALL poolrecover (proj, nbnd * natomwfc, nkstot, nks)
|
||||
|
||||
!
|
||||
! Recover proj_aux
|
||||
!
|
||||
OPEN( unit=iunaux, file=trim(auxname), status='old', form='unformatted')
|
||||
|
||||
ALLOCATE( proj_aux (natomwfc, nbnd, nkstot) )
|
||||
proj_aux = (0.d0, 0.d0)
|
||||
!
|
||||
|
|
@ -2156,13 +2070,14 @@ SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
|
|||
!
|
||||
! write projections to file using iotk
|
||||
!
|
||||
CALL write_proj_iotk( "atomic_proj", lbinary, proj_aux, .FALSE., ovps_aux )
|
||||
CALL write_proj_iotk( "atomic_proj", lbinary, proj_aux, lwrite_ovp, &
|
||||
ovps_aux )
|
||||
!
|
||||
DEALLOCATE( proj_aux, ovps_aux )
|
||||
!
|
||||
! write on the standard output file
|
||||
! write to standard output
|
||||
!
|
||||
CALL write_proj( lmax_wfc, filproj )
|
||||
CALL write_proj( lmax_wfc, filproj, proj )
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
|
|
@ -2220,7 +2135,7 @@ CONTAINS
|
|||
!
|
||||
ALLOCATE( work( nx, nx ) )
|
||||
!
|
||||
work = zero
|
||||
work = (0.0_dp, 0.0_dp)
|
||||
!
|
||||
ldv = size( v, 1 )
|
||||
ldw = size( w, 1 )
|
||||
|
|
@ -2241,8 +2156,8 @@ CONTAINS
|
|||
|
||||
! use blas subs. on the matrix block
|
||||
|
||||
CALL ZGEMM( 'C', 'N', nr, nc, npw, ONE , &
|
||||
v(1,ir), ldv, w(1,ic), ldw, ZERO, work, nx )
|
||||
CALL ZGEMM( 'C', 'N', nr, nc, npw, (1.0_dp,0.0_dp) , &
|
||||
v(1,ir), ldv, w(1,ic), ldw, (0.0_dp,0.0_dp), work, nx )
|
||||
|
||||
! accumulate result on dm of root proc.
|
||||
|
||||
|
|
@ -2285,7 +2200,7 @@ CONTAINS
|
|||
npw2 = 2*npw
|
||||
npwx2 = 2*npwx
|
||||
!
|
||||
work = zero
|
||||
work = (0.0_dp, 0.0_dp)
|
||||
!
|
||||
ldv = size( v, 1 )
|
||||
ldw = size( w, 1 )
|
||||
|
|
@ -2347,7 +2262,7 @@ CONTAINS
|
|||
nc = desc_ip( 1, ipc )%nc
|
||||
ic = desc_ip( 1, ipc )%ic
|
||||
!
|
||||
beta = ZERO
|
||||
beta = (0.0_dp, 0.0_dp)
|
||||
|
||||
DO ipr = 1, desc%npr
|
||||
!
|
||||
|
|
@ -2361,18 +2276,18 @@ CONTAINS
|
|||
! this proc sends his block
|
||||
!
|
||||
CALL mp_bcast( ovr, root, intra_pool_comm )
|
||||
CALL ZGEMM( 'N', 'N', npw, nc, nr, ONE, &
|
||||
CALL ZGEMM( 'N', 'N', npw, nc, nr, (1.0_dp,1.0_dp), &
|
||||
swfc(1,ir), npwx, ovr, nx, beta, wfc(1,ic), npwx )
|
||||
ELSE
|
||||
!
|
||||
! all other procs receive
|
||||
!
|
||||
CALL mp_bcast( vtmp, root, intra_pool_comm )
|
||||
CALL ZGEMM( 'N', 'N', npw, nc, nr, ONE, &
|
||||
CALL ZGEMM( 'N', 'N', npw, nc, nr, (1.0_dp,1.0_dp), &
|
||||
swfc(1,ir), npwx, vtmp, nx, beta, wfc(1,ic), npwx )
|
||||
ENDIF
|
||||
!
|
||||
beta = ONE
|
||||
beta = (1.0_dp,1.0_dp)
|
||||
|
||||
ENDDO
|
||||
!
|
||||
|
|
|
|||
|
|
@ -179,7 +179,9 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
|
|||
var nstep -type INTEGER {
|
||||
info {
|
||||
number of molecular-dynamics or structural optimization steps
|
||||
performed in this run
|
||||
performed in this run. If set to 0, the code performs a quick
|
||||
"dry run", stopping just after initialization. This is useful
|
||||
to check for input correctness and to have the summary printed.
|
||||
}
|
||||
default {
|
||||
1 if @ref calculation == 'scf', 'nscf', 'bands';
|
||||
|
|
@ -999,7 +1001,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
|
|||
}
|
||||
|
||||
opt -val {'marzari-vanderbilt', 'cold', 'm-v', 'mv'} {
|
||||
Marzari-Vanderbilt cold smearing
|
||||
Marzari-Vanderbilt-DeVita-Payne cold smearing
|
||||
(see PRL 82, 3296 (1999))
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -340,7 +340,9 @@ the working directory is the directory where the executable is!
|
|||
The advantage of this procedure is that all files are properly closed,
|
||||
whereas just killing the process may leave data and output files in
|
||||
an unusable state. If you start the execution with the EXIT file already
|
||||
in place, the code will stop after initialization. This is useful to have a quick check of the correctness of the input.
|
||||
in place, the code will stop after initialization. Alternatively:
|
||||
set \texttt{nstep} to 0 in input. This is useful to have
|
||||
a quick check of the correctness of the input.
|
||||
|
||||
\subsection{Electronic structure calculations}
|
||||
\paragraph{Single-point (fixed-ion) SCF calculation}
|
||||
|
|
@ -1276,7 +1278,7 @@ Possible reasons:
|
|||
is not guaranteed for Methfessel-Paxton smearing of order 1 and can
|
||||
give problems when very few k-points are used. Use some other
|
||||
smearing function: simple Gaussian broadening or, better,
|
||||
Marzari-Vanderbilt 'cold smearing'.
|
||||
Marzari-Vanderbilt-DeVita-Payne 'cold smearing'.
|
||||
\end{itemize}
|
||||
|
||||
\paragraph{pw.x yields {\em internal error: cannot bracket Ef} message
|
||||
|
|
|
|||
|
|
@ -109,7 +109,7 @@ SUBROUTINE run_pwscf( exit_status )
|
|||
! ... dry run: code will stop here if called with exit file present
|
||||
! ... useful for a quick and automated way to check input data
|
||||
!
|
||||
IF ( check_stop_now() ) THEN
|
||||
IF ( nstep == 0 .OR. check_stop_now() ) THEN
|
||||
CALL pre_init()
|
||||
CALL data_structure( gamma_only )
|
||||
CALL summary()
|
||||
|
|
|
|||
|
|
@ -286,6 +286,9 @@ gamma_file character (LEN=256) DEFAULT='gamma.dat'
|
|||
where at energy1 the broadening parameter is gamma1.
|
||||
used if gamma_mode='file'
|
||||
|
||||
xanes_file character (len=256) DEFAULT=xanes.dat
|
||||
save file where output spectrum is written
|
||||
|
||||
==============================================================================
|
||||
NAMELIST / pseudos /
|
||||
|
||||
|
|
|
|||
|
|
@ -8335,11 +8335,14 @@ fi
|
|||
|
||||
fi
|
||||
if test "$have_hdf5" -eq 1; then
|
||||
version_num=`grep "HDF5 Version" $with_hdf5_path/lib/libhdf5.settings | awk -F ':' '{print $2}'`
|
||||
version_ok=`echo $version_num | awk -F '.' '{print (($2 >= 10) || ( ($2 == 8) && ($3 >= 16)))}'`
|
||||
if test $version_ok -le 0; then
|
||||
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: *** HDF5 version must be newer equal to 1.8.16" >&5
|
||||
$as_echo "$as_me: WARNING: *** HDF5 version must be newer equal to 1.8.16" >&2;};
|
||||
version=`grep "HDF5 Version" $with_hdf5_path/lib/libhdf5.settings | cut -d: -f2`
|
||||
major=`echo $version | cut -d. -f2`
|
||||
minor=`echo $version | cut -d. -f3`
|
||||
if test "$major" -lt 8 || (test "$major" -eq 8 && test "$minor" -lt 16); then
|
||||
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: HDF5 version: 1.$major.$minor" >&5
|
||||
$as_echo "$as_me: WARNING: HDF5 version: 1.$major.$minor" >&2;};
|
||||
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: *** HDF5 version must be 1.8.16 or later" >&5
|
||||
$as_echo "$as_me: WARNING: *** HDF5 version must be 1.8.16 or later" >&2;};
|
||||
have_hdf5=0;
|
||||
fi
|
||||
fi
|
||||
|
|
@ -8515,11 +8518,14 @@ fi
|
|||
|
||||
fi
|
||||
if test "$have_hdf5" -eq 1; then
|
||||
version_num=`grep "HDF5 Version" $with_hdf5_path/lib/libhdf5.settings | awk -F ':' '{print $2}'`
|
||||
version_ok=`echo $version_num | awk -F '.' '{print (($2 >= 10) || ( ($2 == 8) && ($3 >= 16)))}'`
|
||||
if test $version_ok -le 0; then
|
||||
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: *** HDF5 version must be newer equal to 1.8.16" >&5
|
||||
$as_echo "$as_me: WARNING: *** HDF5 version must be newer equal to 1.8.16" >&2;};
|
||||
version=`grep "HDF5 Version" $with_hdf5_path/lib/libhdf5.settings | cut -d: -f2`
|
||||
major=`echo $version | cut -d. -f2`
|
||||
minor=`echo $version | cut -d. -f3`
|
||||
if test "$major" -lt 8 || (test "$major" -eq 8 && test "$minor" -lt 16); then
|
||||
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: HDF5 version: 1.$major.$minor" >&5
|
||||
$as_echo "$as_me: WARNING: HDF5 version: 1.$major.$minor" >&2;};
|
||||
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: *** HDF5 version must be 1.8.16 or later" >&5
|
||||
$as_echo "$as_me: WARNING: *** HDF5 version must be 1.8.16 or later" >&2;};
|
||||
have_hdf5=0;
|
||||
fi
|
||||
fi
|
||||
|
|
|
|||
|
|
@ -76,10 +76,12 @@ if test "$use_parallel" -ne 0; then
|
|||
have_hdf5=0])
|
||||
fi
|
||||
if test "$have_hdf5" -eq 1; then
|
||||
version_num=`grep "HDF5 Version" $with_hdf5_path/lib/libhdf5.settings | awk -F ':' '{print @S|@2}'`
|
||||
version_ok=`echo $version_num | awk -F '.' '{print ((@S|@2 >= 10) || ( (@S|@2 == 8) && (@S|@3 >= 16)))}'`
|
||||
if test $version_ok -le 0; then
|
||||
AC_MSG_WARN([*** HDF5 version must be newer equal to 1.8.16]);
|
||||
version=`grep "HDF5 Version" $with_hdf5_path/lib/libhdf5.settings | cut -d: -f2`
|
||||
major=`echo $version | cut -d. -f2`
|
||||
minor=`echo $version | cut -d. -f3`
|
||||
if test "$major" -lt 8 || (test "$major" -eq 8 && test "$minor" -lt 16); then
|
||||
AC_MSG_WARN([ HDF5 version: 1.$major.$minor]);
|
||||
AC_MSG_WARN([*** HDF5 version must be 1.8.16 or later]);
|
||||
have_hdf5=0;
|
||||
fi
|
||||
fi
|
||||
|
|
@ -156,10 +158,12 @@ else
|
|||
have_hdf5=0])
|
||||
fi
|
||||
if test "$have_hdf5" -eq 1; then
|
||||
version_num=`grep "HDF5 Version" $with_hdf5_path/lib/libhdf5.settings | awk -F ':' '{print @S|@2}'`
|
||||
version_ok=`echo $version_num | awk -F '.' '{print ((@S|@2 >= 10) || ( (@S|@2 == 8) && (@S|@3 >= 16)))}'`
|
||||
if test $version_ok -le 0; then
|
||||
AC_MSG_WARN([*** HDF5 version must be newer equal to 1.8.16]);
|
||||
version=`grep "HDF5 Version" $with_hdf5_path/lib/libhdf5.settings | cut -d: -f2`
|
||||
major=`echo $version | cut -d. -f2`
|
||||
minor=`echo $version | cut -d. -f3`
|
||||
if test "$major" -lt 8 || (test "$major" -eq 8 && test "$minor" -lt 16); then
|
||||
AC_MSG_WARN([ HDF5 version: 1.$major.$minor]);
|
||||
AC_MSG_WARN([*** HDF5 version must be 1.8.16 or later]);
|
||||
have_hdf5=0;
|
||||
fi
|
||||
fi
|
||||
|
|
|
|||
|
|
@ -149,7 +149,7 @@ SCALAPACK_LIBS = @scalapack_libs@
|
|||
FFT_LIBS = @fft_libs@
|
||||
|
||||
# HDF5
|
||||
HDF5_LIB = @hdf5_libs@
|
||||
HDF5_LIBS = @hdf5_libs@
|
||||
FOX_LIB = -L$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common\
|
||||
-lFoX_utils -lFoX_fsys
|
||||
FOX_FLAGS = @foxflags@
|
||||
|
|
@ -182,7 +182,7 @@ FLIB_TARGETS = all
|
|||
|
||||
LIBOBJS = $(TOPDIR)/clib/clib.a $(TOPDIR)/iotk/src/libiotk.a
|
||||
LIBXC_LIBS = @LIBS_LIBXC@
|
||||
QELIBS = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIB) $(LIBXC_LIBS) $(LD_LIBS)
|
||||
QELIBS = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIBS) $(LIBXC_LIBS) $(LD_LIBS)
|
||||
|
||||
# wget or curl - useful to download from network
|
||||
WGET = @wget@
|
||||
|
|
|
|||
Loading…
Reference in New Issue