mirror of https://gitlab.com/QEF/q-e.git
CP bug: namelist &ions must be read in all cases
Write charge density (if required) only at last step Documentation updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@211 c92efa57-630b-4861-b058-cf58834340f0
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@ -6752,12 +6752,6 @@
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if (tpre) call drhov(irb,eigrb,rhovan,rhog,rhor)
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!
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call rhov(irb,eigrb,rhovan,rhog,rhor)
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!
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#ifdef __PARA
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if(trhow) call write_rho(47,nspin,rhor)
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#else
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if(trhow) write(47) ((rhor(ir,iss),ir=1,nnr),iss=1,nspin)
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#endif
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endif
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! ======================================endif for trhor=============
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!
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@ -233,6 +233,7 @@
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! general variables
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!
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tfirst=.true.
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tlast =.false.
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nacc=5
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!
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gausp=delt*sqrt(tempw/factem)
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@ -722,6 +723,12 @@
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!
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call rhoofr (nfi,c0,irb,eigrb,bec,rhovan,rhor,rhog,rhos)
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!
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#ifdef __PARA
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if(trhow .and. tlast) call write_rho(47,nspin,rhor)
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#else
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if(trhow .and. tlast) write(47) ((rhor(i,is),i=1,nnr),is=1,nspin)
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#endif
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!
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! put core charge (if present) in rhoc(r)
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!
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if (nlcc.gt.0) call set_cc(irb,eigrb,rhoc)
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@ -352,11 +352,8 @@
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if (ios /= 0) call errore ('reading','namelist &system',2)
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READ (unit, electrons, iostat = ios )
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if (ios /= 0) call errore ('reading','namelist &electrons',3)
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if ( TRIM(calculation) == 'relax' .or. TRIM(calculation) == 'vc-relax' &
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.or. TRIM(calculation) == 'cp' .or. TRIM(calculation) == 'vc-cp' ) then
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READ (unit, ions, iostat = ios )
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if (ios /= 0) call errore ('reading','namelist &ions',4)
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end if
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if ( TRIM(calculation) == 'vc-cp' .or. &
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TRIM(calculation) == 'vc-relax' ) then
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READ (unit, cell, iostat = ios )
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