[Q-e-commits] espresso/atomic ascheqps_drv.f90, 1.7, 1.8 cfdsol.f90, 1.4, 1.5 chargeps.f90, 1.11, 1.12 dir_outward.f90, 1.10, 1.11 dirsol.f90, 1.12, 1.13 ld1_writeout.f90, 1.24, 1.25 normalize.f90, 1.12, 1.13 write_resultsps.f90, 1.23, 1.24

[dalcorso at qe-forge.org]

Update of /cvsroot/q-e/espresso/atomic
In directory qeforge.qe-forge.org:/tmp/cvs-serv22934/espresso/atomic

Modified Files:
	ascheqps_drv.f90 cfdsol.f90 chargeps.f90 dir_outward.f90 
	dirsol.f90 ld1_writeout.f90 normalize.f90 write_resultsps.f90 
Log Message:
Small cleanup of the atomic code.


Index: ascheqps_drv.f90
===================================================================
RCS file: /cvsroot/q-e/espresso/atomic/ascheqps_drv.f90,v
retrieving revision 1.7
retrieving revision 1.8
diff -u -d -r1.7 -r1.8
--- ascheqps_drv.f90	1 Aug 2009 20:50:09 -0000	1.7
+++ ascheqps_drv.f90	7 Jan 2010 15:51:26 -0000	1.8
@@ -20,7 +20,6 @@
   !     If flag is .true. compute all wavefunctions, otherwise only
   !     the wavefunctions with positive occupation.
   !      
-!  use ld1inc
   use kinds, only: dp
   use ld1_parameters, only: nwfsx
   use radial_grids, only: ndmx

Index: cfdsol.f90
===================================================================
RCS file: /cvsroot/q-e/espresso/atomic/cfdsol.f90,v
retrieving revision 1.4
retrieving revision 1.5
diff -u -d -r1.4 -r1.5
--- cfdsol.f90	28 Aug 2005 14:09:39 -0000	1.4
+++ cfdsol.f90	7 Jan 2010 15:51:26 -0000	1.5
@@ -59,12 +59,12 @@
   if ( isgn .eq. + 1 ) then
      if ( jj1 .le. 5 .or. jj2 .gt. idim1 ) then
         write(6,10) isgn,jj1,jj2,idim1
-        call errore('cfdsol','stopping 1',1)
+        call errore('cfdsol','stopping jj1 to small or jj2 to large',1)
      endif
   elseif ( isgn .eq. - 1 ) then
      if ( jj1 .ge. ( idim1 - 4 ) .or. jj2 .lt. 1 ) then
         write(6,10) isgn,jj1,jj2,idim1
-        call errore('cfdsol','stopping -1',1)
+        call errore('cfdsol','stopping jj1 to large or jj2 too small',1)
      endif
   else
      write(6,10) isgn,jj1,jj2,idim1

Index: chargeps.f90
===================================================================
RCS file: /cvsroot/q-e/espresso/atomic/chargeps.f90,v
retrieving revision 1.11
retrieving revision 1.12
diff -u -d -r1.11 -r1.12
--- chargeps.f90	1 Aug 2009 20:50:09 -0000	1.11
+++ chargeps.f90	7 Jan 2010 15:51:26 -0000	1.12
@@ -12,7 +12,6 @@
   !
   !   calculate the (spherical) pseudo charge density 
   !
-!  use ld1inc
   use kinds, only: dp
   use ld1_parameters, only: nwfsx
   use radial_grids, only: ndmx

Index: dir_outward.f90
===================================================================
RCS file: /cvsroot/q-e/espresso/atomic/dir_outward.f90,v
retrieving revision 1.10
retrieving revision 1.11
diff -u -d -r1.10 -r1.11
--- dir_outward.f90	25 Feb 2009 15:58:51 -0000	1.10
+++ dir_outward.f90	7 Jan 2010 15:51:26 -0000	1.11
@@ -75,7 +75,7 @@
 
 r2=r**2
 
-if (jcur.eq.lcur+0.5_DP) then
+if (abs(jcur-DBLE(lcur)-0.5_DP)<1.d-8) then
     kcur = - ( lcur + 1 )
 else
     kcur = lcur

Index: dirsol.f90
===================================================================
RCS file: /cvsroot/q-e/espresso/atomic/dirsol.f90,v
retrieving revision 1.12
retrieving revision 1.13
diff -u -d -r1.12 -r1.13
--- dirsol.f90	25 Feb 2009 15:58:51 -0000	1.12
+++ dirsol.f90	7 Jan 2010 15:51:26 -0000	1.13
@@ -373,7 +373,10 @@
 !       jump point on successful convergence of eigenvalue
 400   continue
 !
-!   normalize the wavefunction and exit
+!   normalize the wavefunction and exit. Note also that in this routine
+!   yy(.,1) is the small component
+!   yy(.,2) is the large component
+!   
 !      
 snl=0.0_DP
 do ir=1,mesh

Index: ld1_writeout.f90
===================================================================
RCS file: /cvsroot/q-e/espresso/atomic/ld1_writeout.f90,v
retrieving revision 1.24
retrieving revision 1.25
diff -u -d -r1.24 -r1.25
--- ld1_writeout.f90	24 Apr 2008 15:26:26 -0000	1.24
+++ ld1_writeout.f90	7 Jan 2010 15:51:26 -0000	1.25
@@ -109,7 +109,10 @@
 subroutine write_rrkj (iunps)
   !---------------------------------------------------------------------
   !
-  use ld1inc
+  use ld1inc, only : title, pseudotype, rel, nlcc, zval, etots, lmax, &
+                     els, nns, lls, rcut, rcutus, betas, phis, grid, &
+                     nwfs, nbeta, bmat, qq, qvan, ikk, rhoc, rhos, &
+                     vpsloc, ocs, rcloc
   use funct, only: get_iexch, get_icorr, get_igcx, get_igcc
   implicit none
   !

Index: normalize.f90
===================================================================
RCS file: /cvsroot/q-e/espresso/atomic/normalize.f90,v
retrieving revision 1.12
retrieving revision 1.13
diff -u -d -r1.12 -r1.13
--- normalize.f90	24 Apr 2008 15:26:26 -0000	1.12
+++ normalize.f90	7 Jan 2010 15:51:26 -0000	1.13
@@ -13,7 +13,6 @@
   !
   !     normalize the US wavefunction so that <phis|S|phis>=1
   !
-!  use ld1inc
   use kinds, only : dp
   use ld1_parameters, only : nwfsx
   use radial_grids, only : ndmx

Index: write_resultsps.f90
===================================================================
RCS file: /cvsroot/q-e/espresso/atomic/write_resultsps.f90,v
retrieving revision 1.23
retrieving revision 1.24
diff -u -d -r1.23 -r1.24
--- write_resultsps.f90	1 Aug 2009 20:50:09 -0000	1.23
+++ write_resultsps.f90	7 Jan 2010 15:51:26 -0000	1.24
@@ -18,7 +18,7 @@
                   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
+                  verbosity, frozen_core, ae_fc_energy, jj
   use ld1inc,    only : nwf, el, psi, rcut
   use funct, only: get_dft_name
   implicit none
@@ -139,7 +139,7 @@
           elaux(counter)=elts(i)
           psiaux(:,counter,1)=phits(:,i)
           do j=nwf,1,-1
-             if ( elts(i) == el(j) ) then
+             if ( elts(i) == el(j) .and. jjts(i)==jj(j) ) then
                 do n=grid%mesh,1,-1
                    phase = psiaux(n,counter,1)*psi(n,1,j)
                    if ( abs(phase) > 1.d-12 ) then