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73 Commits

Author SHA1 Message Date
cavazzon 92b9450601 Makefiles and Make.sys files changed, 
now everywhere the linker is "LD" and the linker flags are "LDFLAGS"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@76 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 23:36:46 +00:00
giannozz f66f874b26 oops... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@75 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 15:32:03 +00:00
giannozz bcca3163f3 Compilation error in cp fixed, some installation cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@74 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 15:25:12 +00:00
giannozz 933708eb00 Make.ibmsp updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@73 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 11:05:26 +00:00
cavazzon 3d6286d8fc Machine files for origin system updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@72 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 10:31:12 +00:00
giannozz d97bdca865 erf/erfc/gauss confusion hopefully solved 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@71 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 09:44:46 +00:00
cavazzon cce605ca4b updated Make.sys files for alpha systems 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@70 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 09:09:58 +00:00
giannozz 6f411ee88e Compilation error fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@69 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 08:15:41 +00:00
cavazzon c4e0116f74 forgot to remove simpson from PW dir 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@68 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-13 23:15:15 +00:00
cavazzon 6485045722 1) directory flib now contains only commons general pourpose subroutines, 
all FPMD related subs moved back to FPMD directory.
2) All Make.fpmd... merged with Make.cp... and removed.
3) "use parameter .."  added to all cft_3 subroutines .
4) hpsort.f90 erf.f90 simpson.f90 moved to flib .

everything seem to compile fine,
at least on IBM
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@67 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-13 23:10:25 +00:00
giannozz d3b8eea7b5 calculation of empty orbitals re-added (not sure it works properly) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@66 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-13 18:03:02 +00:00
giannozz e4e2c52a84 Gamma updated to last changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@65 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-13 18:01:47 +00:00
giannozz 03d0d67eea Makefile updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@64 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-13 18:00:41 +00:00
cavazzon aa8d833a4f - new common module "cell_base.f90" containing basic 
types and subroutines related to the simulation cell

carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-11 23:19:35 +00:00
giannozz 43b02bbbf0 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@62 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-11 21:52:32 +00:00
giannozz e522b5ee66 Support for nec sx6 (PW) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@61 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-11 21:31:06 +00:00
giannozz f3c6f33266 pseudo_dir implemented 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@60 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-11 12:48:02 +00:00
giannozz ca99628b72 better checks for q2r 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@59 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-10 16:29:57 +00:00
giannozz b6cab8a97a Sun, intel+linux+CP, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@58 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-10 14:44:51 +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
cavazzon e4f791daef - small changes in Machine file for AlphaSuperCluster 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@55 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-07 15:33:13 +00:00
giannozz 26226763b2 pgi fixes, output of examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@53 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-06 18:28:02 +00:00
giannozz 04f073fa58 tag pw-1-2-0 (un'altra volta...) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@52 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-03 13:55:54 +00:00
dalcorso e1e94b3faf Corretto un bug nella costante dielettrica con potenziali solo 
locali. (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@51 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-03 13:48:59 +00:00
giannozz d616407ee8 Argh, noinv usata senza mai essere stata inizializzata... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@50 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-03 10:57:15 +00:00
cavazzon 18c747f55c - back to the previous punch 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@49 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-03 09:03:53 +00:00
cavazzon 7aeee66c55 - more comments, docs and examples 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@48 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-03 08:32:06 +00:00
giannozz c81ff3fb5c *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@47 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-02 18:22:27 +00:00
giannozz b6cf1080ed ancora piccole correzioni 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@46 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-02 18:13:10 +00:00
giannozz ea67299117 CP + UPF bug fixed, examples updated, name cpv changed to cp, etc etc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@45 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-02 17:52:18 +00:00
giannozz daca8a5f58 cpv: added check on dimension of pseudopotential arrays, temporarily 
removed check on gamma_only, configure and cp_examples fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@44 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-01 12:01:35 +00:00
degironc ce1a548eb3 ultime (?) modifiche ai defaul e alle scritture vcsmd 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@43 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 16:28:33 +00:00
degironc 39e2beeb78 in input.f90 
use constants, only : pi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@42 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 14:49:14 +00:00
degironc 5bd297d8ea default piu accurato per wmass 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@41 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 14:44:46 +00:00
giannozz d6ba3a9877 ancora makefiles... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@40 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 14:32:18 +00:00
degironc 0f4ab2013f 1) piu informazione scritta quando la minimizzazione con la cella arriva in fondo 
2) un default (non troppo accurato) per wmass (massa della cella) e stato introdotto


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@39 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 14:29:11 +00:00
giannozz 4d8bb08b2f Le virgolette '' confondono certi compilatori ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@38 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 14:04:02 +00:00
degironc 7377c5877f last (but not least) minute changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@37 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 12:33:16 +00:00
degironc f498d5fff2 non scrive piu i commenti su Gmega e diagonal term nel programmetto delle 
costatnti interatomiche


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@36 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 10:05:12 +00:00
giannozz 90645c698b Ultimi dettagli, 1.2.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@35 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 09:37:09 +00:00
degironc c1b8363095 qualche formattazione piu leggibile + 
nel caso a cella variabile se la simulazione comincia da
scratch vengono cancellati eventuali files preesistenti
(e, eal, ave, avec, p, tv) vengono cancellati emettendo
dei warning.

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@34 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 08:26:56 +00:00
degironc 5ee4ae4e6d formattazione piu` leggibile qui e la 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@33 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 08:17:04 +00:00
cavazzon 0a429c0b7e - more comments 
- behaviour of some variables changed for compliance to other codes
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@32 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 23:25:23 +00:00
giannozz 522ecf435e Minor things 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@31 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 20:21:46 +00:00
giannozz 1a70ac59e9 New chdens from Tone 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@30 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 18:47:19 +00:00
giannozz 43433b42cd Manuale, dynmat.f90, copyright, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@29 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 12:28:11 +00:00
dalcorso de144ba902 Corretto il bug introdotto con le ultime modifiche che dava problemi con zue. 
Scusate l'inconveniente. (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@28 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 12:27:13 +00:00
cavazzon 6c205ec03a - variable gamma_only added to restart file 
- Make.fpmd.lnx.pgi compatible with cpv
- fix for PW/scnds.f90 with PGI compiler
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@27 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 23:07:52 +00:00
giannozz 76abd7d345 More manual updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@26 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 18:05:35 +00:00