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quantum-espresso
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6 Commits

Author SHA1 Message Date
giannozz 0b1a5c9fd8 Extensive module cleanup: DP moved from wrong place (parameters) to the 
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 15:08:03 +00:00
degironc 0deeeaba5b 30 Jul 2003 indexing of the occupation matrices (ns,nsnew, etc) used in 
LDA+U has been redefined in a more natural order:
             ns(na,is,ldim,ldim) -> ns(ldim,ldim,is,na)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@281 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-31 12:54:09 +00:00
degironc 7bf0c09bf6 20 mar 2003 - relaxation using damped dynamics can be used keeping fixed 
last fixatom atoms (with the same input procedure as the bfgs
             minimization).
             - LDA+U part has been modified in order run also in the not
             spin-polarized case (some testing still neeeded).
             - Davidson diagonalization returns best estimate for
             eigenvalues and eigenvectors also in the case that not all
             roots have converged. This is more consistent and should
             somehow alleviate the problem of WARNING messages in scf and
             band structure run.
             - Number of beta function in pseudopotentials increased to 8.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@130 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-20 11:21:34 +00:00
degironc 5cfeb5079b 10 feb 2003 lda+u stuff modified in order to work also for non-d 
localized orbitals. Hubbard_l=0,1,2,3 are now possible.
             It has been tested that calculations done for Hubbard_l=2
             are reproduced. More testing on non-d material needed.
             SdG + Gabriele Balducci


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@57 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-10 08:58:33 +00:00
giannozz d852392cab module allocate, calls to mallocate, mfree removed 
pointers replaced by allocatable whenever possible


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-07 16:04:36 +00:00
giannozz ac9f2144c0 O-sesame 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-19 21:58:50 +00:00