mirror of https://gitlab.com/QEF/q-e.git
adding some variables needed for the Adiabatic-Coupling Fluctation-Dissipation Theory part.
They should be harmless in all other cases where are not used SdG and nnlinh git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6993 c92efa57-630b-4861-b058-cf58834340f0
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@ -242,6 +242,10 @@ MODULE input_parameters
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LOGICAL :: use_wannier = .false. ! use or not Wannier functions
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LOGICAL :: lecrpa = .FALSE.
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! if true symmetry in scf run is neglected for RPA Ec calculation
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!
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#if defined (__MS2)
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LOGICAL :: MS2_enabled = .false. ! Enable the shared memory exchange in MS2
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CHARACTER(len=256) :: MS2_handler = '' ! Name for the shared memory handler in MS2
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@ -252,7 +256,8 @@ MODULE input_parameters
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prefix, wfcdir, max_seconds, ekin_conv_thr, etot_conv_thr, &
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forc_conv_thr, pseudo_dir, disk_io, tefield, dipfield, lberry, &
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gdir, nppstr, wf_collect, printwfc, lelfield, nberrycyc, refg, &
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tefield2, saverho, tabps, lkpoint_dir, use_wannier
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tefield2, saverho, tabps, lkpoint_dir, use_wannier, lecrpa
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#if defined ( __MS2)
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NAMELIST / control / MS2_enabled, MS2_handler
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@ -105,6 +105,7 @@ MODULE read_namelists_module
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lelfield = .FALSE.
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nberrycyc = 1
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lkpoint_dir = .TRUE.
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lecrpa = .TRUE.
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!
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saverho = .TRUE.
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!
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@ -696,6 +697,7 @@ MODULE read_namelists_module
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CALL mp_bcast( lelfield, ionode_id )
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CALL mp_bcast( nberrycyc, ionode_id )
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CALL mp_bcast( saverho, ionode_id )
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CALL mp_bcast( lecrpa, ionode_id )
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!
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RETURN
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!
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@ -227,7 +227,7 @@ SUBROUTINE iosys()
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wfcdir, prefix, etot_conv_thr, forc_conv_thr, &
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pseudo_dir, disk_io, tefield, dipfield, lberry, &
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gdir, nppstr, wf_collect,lelfield, efield, &
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nberrycyc, lkpoint_dir, efield_cart
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nberrycyc, lkpoint_dir, efield_cart, lecrpa
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#if defined __MS2
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USE input_parameters, ONLY : MS2_enabled, MS2_handler
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#endif
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@ -13,6 +13,7 @@ subroutine kpoint_grid ( nrot, time_reversal, s, t_rev, bg, npk, &
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! Automatic generation of a uniform grid of k-points
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!
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USE kinds, only: DP
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USE input_parameters, only: lecrpa
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implicit none
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!
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integer, intent(in):: nrot, npk, k1, k2, k3, nk1, nk2, nk3, &
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@ -55,6 +56,9 @@ subroutine kpoint_grid ( nrot, time_reversal, s, t_rev, bg, npk, &
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equiv(nk)=nk
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end do
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if ( .not.lecrpa ) then
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!
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do nk=1,nkr
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! check if this k-point has already been found equivalent to another
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if (equiv(nk) == nk) then
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@ -112,6 +116,13 @@ subroutine kpoint_grid ( nrot, time_reversal, s, t_rev, bg, npk, &
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end do
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end if
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end do
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!
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else
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call infomsg('kpoint_grid', 'ATTENTION: skip check of k-points equivalence')
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wkk = 1.d0
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end if
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!
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! count irreducible points and order them
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@ -124,6 +124,7 @@ MODULE klist
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REAL(DP) :: &
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xk(3,npk), &! coordinates of k points
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wk(npk), &! weight of k points
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xqq(3), &! coordinates of q point (used in the ACFDT part)
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degauss, &! smearing parameter
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nelec, &! number of electrons
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nelup=0.0_dp, &! number of spin-up electrons (if two_fermi_energies=t)
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@ -75,7 +75,7 @@ SUBROUTINE setup()
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angle1, angle2, bfield, ux, nspin_lsda, &
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nspin_gga, nspin_mag
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USE pw_restart, ONLY : pw_readfile
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USE input_parameters, ONLY : restart_mode
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USE input_parameters, ONLY : restart_mode, lecrpa
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#if defined (EXX)
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USE exx, ONLY : exx_grid_init, exx_div_check
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#endif
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@ -435,6 +435,10 @@ SUBROUTINE setup()
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!
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call set_sym_bl(ibrav, symm_type)
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!
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! ... If lecrpa is true, nosym must be set to true also
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!
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IF ( lecrpa ) nosym = .TRUE.
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!
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! ... If nosym is true do not use any point-group symmetry
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!
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IF ( nosym ) nrot = 1
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