mirror of https://gitlab.com/QEF/q-e.git
Introduced the possibility to print the eigenvalues (also relativistic) of
an hydrogen-like atom using the variable noscf. Some cleanup. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6272 c92efa57-630b-4861-b058-cf58834340f0
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dalcorso
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e64007042b
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0e22365865
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@ -18,7 +18,7 @@ subroutine elsd (zed,grid,rho,vxt,vh,vxc,exc,excgga,nwf,nspin,enl,oc, &
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use kinds, only : DP
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use radial_grids, only: ndmx, radial_grid_type
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use funct, only: get_iexch
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use ld1inc, only: vx
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use ld1inc, only: vx, noscf
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implicit none
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integer, intent(in) :: nwf, nspin
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type(radial_grid_type),intent(in)::grid
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@ -32,6 +32,7 @@ subroutine elsd (zed,grid,rho,vxt,vh,vxc,exc,excgga,nwf,nspin,enl,oc, &
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integer:: i,n,is,ierr
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logical:: oep
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if (noscf) return
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oep=get_iexch().eq.4
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allocate(f1(grid%mesh),stat=ierr)
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@ -13,7 +13,17 @@ SUBROUTINE export_upf(iunps)
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use kinds, only : dp
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use radial_grids, only : radial_grid_COPY, allocate_radial_grid, nullify_radial_grid, &
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deallocate_radial_grid
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use ld1inc
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use ld1inc, only : author, nlcc, zval, lpaw, write_coulomb, &
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lgipaw_reconstruction, etots, rel, ecutwfc, ecutrho, &
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nwfts, nbeta, lmax, which_augfun, elts, octs, llts, &
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nnts, rcutusts, rcutts, rcut, rcutus, els, ikk, nwfs, &
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lls, nns, ocs, beta, bmat, qq, qvan, qvanl, rcloc, lloc, &
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betas, grid, rhos, phits, psipaw, vpsloc, phis, &
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rmatch_augfun, etot, etots, jjs, pawsetup, nn, &
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core_state, ll, el, nwf, psi, vpot, nconf, zed, &
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jjts, vpstot, lltsc, rcuttsc, rcutustsc, eltsc, &
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lsave_wfc, wfc_ae_recon, wfc_ps_recon, tm, enlts, &
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nstoaets, pseudotype, enls, rhoc
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use funct, only: get_dft_name
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use iotk_module, only: iotk_newline
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!
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@ -39,7 +39,7 @@ subroutine ld1_readin
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rmatch_augfun, which_augfun, & !paw
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rhos, bmat, lsmall, & ! extra for paw2us
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lgipaw_reconstruction, lsave_wfc, &
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relpert
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relpert, noscf
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use funct, only : set_dft_from_name
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use radial_grids, only: do_mesh, check_mesh
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@ -88,6 +88,7 @@ subroutine ld1_readin
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rytoev_fact, & ! conversion between Ry and eV
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cau_fact, & ! speed of light in a.u.
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vdw, & ! if .true. vdW coefficient in TF+vW will be calculated
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noscf, & ! if .true. the charge density is not computed
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write_coulomb, & ! if .true. write a fake pseudopotential file with the
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! Coulomb potential for usage in all-electron calculations
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relpert ! compute relativistic perturbative corrections
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@ -197,6 +198,7 @@ subroutine ld1_readin
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author='anonymous'
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vdw = .false.
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noscf = .false.
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write_coulomb = .false.
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lsave_wfc = .false.
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lgipaw_reconstruction = .false.
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@ -243,6 +245,11 @@ subroutine ld1_readin
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if (nld > nwfsx) &
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call errore('ld1_readin','too many nld',1)
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if ( noscf .and. iswitch /= 1) call errore('ld1_readin',&
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'hydrogenic levels available only with iswitch=1',1)
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if ( noscf .and. lsd == 1 ) call errore('ld1_readin',&
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'hydrogenic levels available only with lsd=0',1)
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if (isic == 1 .and. latt == 1) call errore('ld1_readin', &
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& 'isic and latter correction not allowed',1)
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if (isic == 1 .and. iswitch .ne. 1 ) call errore('ld1_readin', &
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@ -632,7 +639,10 @@ end subroutine ld1_readin
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subroutine bcast_input()
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USE io_global, ONLY : ionode_id
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USE mp, ONLY : mp_bcast
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use ld1inc
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USE ld1inc, ONLY : zed, beta, tr2, iswitch, nlc, rlderiv, eminld, emaxld, &
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deld, lsd, rel, lsmall, isic, latt, title, prefix, vdw, &
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nld, noscf, relpert
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implicit none
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#ifdef __PARA
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@ -652,6 +662,8 @@ implicit none
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call mp_bcast( latt, ionode_id )
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call mp_bcast( title, ionode_id )
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call mp_bcast( prefix, ionode_id )
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call mp_bcast( noscf, ionode_id )
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call mp_bcast( relpert, ionode_id )
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call mp_bcast( vdw, ionode_id )
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#endif
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return
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@ -700,7 +712,8 @@ end subroutine bcast_inputp
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subroutine bcast_test()
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USE io_global, ONLY : ionode_id
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USE mp, ONLY : mp_bcast
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use ld1inc
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USE ld1inc, ONLY : nconf, file_pseudo, ecutmin, ecutmax, decut, rm, &
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frozen_core, lsdts
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implicit none
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#ifdef __PARA
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@ -719,7 +732,7 @@ end subroutine bcast_test
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subroutine bcast_config()
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USE io_global, ONLY : ionode_id
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USE mp, ONLY : mp_bcast
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use ld1inc
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USE ld1inc, ONLY : nwf, el, nn, ll, oc, isw, jj
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implicit none
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#ifdef __PARA
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@ -737,7 +750,8 @@ end subroutine bcast_config
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subroutine bcast_psconfig()
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USE io_global, ONLY : ionode_id
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USE mp, ONLY : mp_bcast
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use ld1inc
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USE ld1inc, ONLY : nwfs, els, nns, lls, ocs, jjs, isws, enls, rcut, &
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rcutus
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implicit none
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#ifdef __PARA
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@ -758,7 +772,8 @@ end subroutine bcast_psconfig
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subroutine bcast_pstsconfig()
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USE io_global, ONLY : ionode_id
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USE mp, ONLY : mp_bcast
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use ld1inc
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USE ld1inc, ONLY : nwftsc, nntsc, lltsc, octsc, jjtsc, iswtsc, rcuttsc,&
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rcutustsc
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implicit none
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#ifdef __PARA
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@ -774,5 +789,3 @@ implicit none
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return
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end subroutine bcast_pstsconfig
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@ -164,21 +164,20 @@ module ld1inc
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! 1 scalar relativistic calculation
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! 2 calculation with the full dirac equation
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logical :: &
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lsmall ! if true writes the small component on file
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lsmall, & ! if true writes the small component on file
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relpert, & ! compute relativistic perturbative corrections
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frozen_core, & ! if true the all-electron calculation is frozen core
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write_coulomb, & ! if true write a fake UPF pseudopotential file named
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! X.coul (X=atomic symbol) - for usage in special cases
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! when the bare coulomb potential is required
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noscf ! if true a hydrogenic atom is solved. The charge
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! density is not computed.
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character(len=4) :: &
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verbosity ! if 'high' writes more information on output
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logical :: &
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frozen_core ! if true the all-electron calculation is frozen core
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logical :: &
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write_coulomb ! if true write a fake UPF pseudopotential file named
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! X.coul (X=atomic symbol) - for usage in special cases
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! when the bare coulomb potential is required
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logical :: &
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relpert ! compute relativistic perturbative corrections
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real(DP) :: &
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beta, & ! the mixing parameter
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@ -264,8 +263,6 @@ module ld1inc
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type(paw_t) :: &
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pawsetup ! the PAW dataset
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real(DP) :: &
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phitcut(ndmx,nwfsx),& !
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kcorr(nwfsx,nwfsx),& !
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rmatch_augfun, & ! define the matching radius for paw aug.fun.
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psipaw(ndmx,nwfsx),& ! the all-electron wavefunctions for any beta
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aeccharge(ndmx), & ! true, not smoothened, AE core charge for PAW
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@ -18,7 +18,7 @@ subroutine scf(ic)
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use ld1inc, only : grid, zed, psi, isic, vpot, vh, vxt, rho, iter, &
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lsd, rel, latt, enne, beta, nspin, tr2, eps0, &
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nwf, nn, ll, jj, enl, oc, isw, core_state, frozen_core, &
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vsic, vsicnew, vhn1, egc, relpert
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vsic, vsicnew, vhn1, egc, relpert, noscf
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implicit none
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integer, intent(in) :: ic
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@ -71,6 +71,7 @@ subroutine scf(ic)
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! calculate charge density (spherical approximation)
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!
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rho=0.0_dp
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if (noscf) goto 500
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do n=1,nwf
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do i=1,grid%mesh
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rho(i,isw(n))=rho(i,isw(n))+oc(n)*(psi(i,1,n)**2+psi(i,2,n)**2)
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@ -104,6 +105,10 @@ subroutine scf(ic)
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call vpack(grid%mesh,ndmx,nspin,vnew,vpot,-1)
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! write(6,*) iter, eps0
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!
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500 if (noscf) then
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conv=.true.
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eps0=0.0_DP
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endif
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if (conv) then
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if (nerr /= 0) call infomsg ('scf','errors in KS equations')
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goto 45
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@ -17,7 +17,7 @@ subroutine starting_potential &
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! electron cannot be smaller than 1 (far from the core)
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!
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use kinds, only : DP
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use ld1inc, only : frozen_core
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use ld1inc, only : frozen_core, noscf
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implicit none
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integer :: nwf, nn(nwf), ll(nwf), ndm, mesh, n, i, nspin
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real(DP) :: r(ndm), vpot(ndm,2), v0(ndm), vxt(ndm), enl(nwf), oc(nwf), &
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@ -46,8 +46,12 @@ subroutine starting_potential &
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t= zz/(1.0_DP+sqrt(x)*(0.02747_dp-x*(0.1486_dp-0.007298_dp*x)) &
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+ x*(1.243_dp+x*(0.2302_dp+0.006944_dp*x)))
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t = max(1.0_dp,t)
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vpot(i,1) = -e2*t/r(i) + vxt(i)
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v0(i)= -e2 * zed / r(i)
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if (noscf) then
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vpot(i,1) = v0(i)+vxt(i)
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else
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vpot(i,1) = -e2*t/r(i) + vxt(i)
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endif
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enddo
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!
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if (nspin.eq.2) then
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@ -19,7 +19,7 @@ subroutine write_results
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nwf, nn, ll, jj, el, isw, oc, enl, file_wavefunctions, &
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dhrsic, dxcsic, eps0, iter, psi, rytoev_fact, lsmall, &
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core_state, ekinc, ekinv, ae_fc_energy, cau_fact, &
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relpert, evel, edar, eso
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relpert, evel, edar, eso, noscf
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use funct, only : get_iexch, get_dft_name
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implicit none
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@ -166,10 +166,11 @@ subroutine write_results
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endif
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1121 format(4x,2i2,f4.1,1x,a2,i2,7x,f15.4,f15.4,f15.4)
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!!!
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1100 format(4x,2i2,5x,a2,i2,'(',f5.2,')',f15.4,f15.4,f15.4)
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1120 format(4x,2i2,f4.1,1x,a2,i2,'(',f5.2,')',f15.4,f15.4,f15.4)
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if (noscf) goto 500
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write(stdout,1200) eps0,iter
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1200 format(/5x,'eps =',1pe8.1,' iter =',i3)
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write(stdout,*)
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@ -278,6 +279,9 @@ subroutine write_results
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2313 format(5x,'int-Eh=',f14.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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2320 format(5x,'Esictot=',f13.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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endif
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500 continue
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write(stdout,1310)
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1310 format(//5x,'normalization and overlap integrals'/)
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