The parameter max_out_wfc transformed into a variable that can be controlled

from input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7762 c92efa57-630b-4861-b058-cf58834340f0

atomic/ld1_readin.f90

@@ -40,7 +40,7 @@ subroutine ld1_readin
                          rmatch_augfun_nc,                    &
                          rhos, bmat, lsmall, &              ! extra for paw2us
                          lgipaw_reconstruction, lsave_wfc, &
-                         relpert, noscf, &
+                         relpert, noscf, max_out_wfc, &
                          rcutv ! LDA-1/2
 
   use funct, only : set_dft_from_name
@@ -95,6 +95,8 @@ subroutine ld1_readin
        file_charge, & ! file with the all-electron charge
        write_coulomb, & ! if .true. write a fake pseudopotential file with the
                      ! Coulomb potential for usage in all-electron calculations
+       max_out_wfc,   & ! maximum number of wavefunctions written in the
+                        ! output file
        relpert       ! compute relativistic perturbative corrections
 
   namelist /test/                 &
@@ -201,6 +203,7 @@ subroutine ld1_readin
   latt= 0
   title = ' '
   config= ' '
+  max_out_wfc=7
 
   verbosity='low'
   lpaw = .false.
@@ -654,7 +657,7 @@ subroutine bcast_input()
   USE mp,         ONLY : mp_bcast
   USE ld1inc,   ONLY : zed, beta, tr2, iswitch, nlc, rlderiv, eminld, emaxld, &
                      deld, lsd, rel, lsmall, isic, latt, title, prefix, vdw, &
-                     nld, noscf, relpert, file_charge
+                     nld, noscf, relpert, file_charge, max_out_wfc
 
 
 implicit none
@@ -679,6 +682,7 @@ implicit none
    call mp_bcast( relpert, ionode_id )
    call mp_bcast( vdw, ionode_id )
    call mp_bcast( file_charge, ionode_id )
+   call mp_bcast( max_out_wfc, ionode_id )
 #endif
 return
 end subroutine bcast_input

atomic/ld1inc.f90

@@ -167,6 +167,8 @@ MODULE ld1inc
        isic,      &  ! if true uses self-interaction correction
        latt,      &  ! if true Latter's correction is applied
        iswitch,   &  ! control the type of run
+       max_out_wfc, & ! maximum number of wavefunctions written on the
+                     !   wavefunctions file.
        rel           ! 0 nonrelativistic calculation
   ! 1 scalar relativistic calculation
   ! 2 calculation with the full dirac equation

atomic/write_results.f90

@@ -20,14 +20,11 @@ subroutine write_results
                         dhrsic, dxcsic, eps0, iter, psi, rytoev_fact, lsmall, &
                         core_state, ekinc, ekinv, ae_fc_energy, cau_fact, &
                         relpert, evel, edar, eso, noscf, iswitch, rho, &
-                        file_charge
+                        file_charge, max_out_wfc
 
   use funct, only :  get_iexch, get_dft_name
   implicit none
 
-  integer, parameter :: max_out_wfc=7 
-  ! max number of wfcts written to file
-  ! you need to change the format as well if you increase this
   integer :: is, i, j, n, m, im(40), ios, counter, ismax
   real(DP):: work(ndmx), dum, int_0_inf_dr, ravg, r2avg, sij, ene, mm, &
              sij1, sij2, charge_large, charge_small, work1(ndmx), work2(ndmx)

atomic/write_resultsps.f90

@@ -18,13 +18,12 @@ SUBROUTINE write_resultsps ( )
                   grid, enl,  eps0, iter, etot, etots, etot0, lpaw, &
                   etots0, ekin, encl, ehrt, ecxc, nlcc, ecc, evxt, epseu, &
                   dhrsic, dxcsic, file_wavefunctionsps, phits, rytoev_fact, &
-                  verbosity, frozen_core, ae_fc_energy, jj
+                  verbosity, frozen_core, ae_fc_energy, jj, max_out_wfc
+
   USE ld1inc,    ONLY : nwf, el, psi, rcut
   USE funct, ONLY: get_dft_name
   IMPLICIT NONE
 
-  INTEGER, PARAMETER :: max_out_wfc=6
-  ! max_out_wfc = max number of PS wfcts written to file
   INTEGER :: counter
   real(DP) :: psiaux(ndmx,2*max_out_wfc), phase
   CHARACTER (len=2) :: elaux(2*max_out_wfc)

doc-def/INPUT_LD1.def

@@ -158,6 +158,14 @@ input_description -distribution {Quantum Espresso} -program ld1.x {
 	    }
 	}
 
+	var max_out_wfc  -type INTEGER  {
+	    default { 7 }
+	    info {
+		Maximum number of atomic wavefunctions written in the output
+                file.
+	    }
+	}
+
 	var noscf  -type LOGICAL {
 	    default { .false. }
 	    info {