cavazzon
c5443ef48e
- File mp_buffers.f90 and ptoolkit.f90 moved to Module directory
...
- Some common parameters that were defined in different places for different codes,
has been move to Modules/parameters
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@106 c92efa57-630b-4861-b058-cf58834340f0
2003-03-02 23:19:44 +00:00
cavazzon
1802a8e777
PGI --> __PGI
...
Make.cp.lnx --> Make.beowulf
essl specific dgemul replaced by dgemm
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@104 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 15:56:00 +00:00
giannozz
cb0e24eda7
File name harmonisation:
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filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs
Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-02-28 17:16:27 +00:00
giannozz
5542a00340
Misc. installation and doc fixes
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T3D, T3E, __CRAY => __T3E ; PC => __LINUX
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@99 c92efa57-630b-4861-b058-cf58834340f0
2003-02-27 13:59:04 +00:00
degironc
f07110cdb3
27 feb 2003 Bug in PW/new_ns.f90 (Lixin He) fixed
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Symmetrization of occupation matrix ns needed for LDA+U
calculations used incorrectly d2 matrices instead of their
transponse. Similar error corrected also in PP/projwave.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@97 c92efa57-630b-4861-b058-cf58834340f0
2003-02-27 10:00:00 +00:00
giannozz
9401532be0
Installation with Intel compiler merged: pc_ifc should install all codes
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PC => __INTEL , MKL => __MKL
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@96 c92efa57-630b-4861-b058-cf58834340f0
2003-02-26 21:25:31 +00:00
cavazzon
0d8fb8b997
CPP macro ORIGIN and SGI changed to __ORIGIN and __SGI
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Make.origin now works for all codes, Make.cp.origin removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@95 c92efa57-630b-4861-b058-cf58834340f0
2003-02-25 22:45:04 +00:00
giannozz
e218107050
error => errore in write_ns
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@94 c92efa57-630b-4861-b058-cf58834340f0
2003-02-25 16:44:57 +00:00
degironc
173ec9a2ea
minor changes in LDA+U and formatting
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@93 c92efa57-630b-4861-b058-cf58834340f0
2003-02-25 13:43:33 +00:00
giannozz
afb4531f8e
Bug in Gamma/raman.f90 fixed
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Bug in PP/work_function.f90 fixed (sort of)
LIB, LIBS => LIBS in all Makefiles
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@91 c92efa57-630b-4861-b058-cf58834340f0
2003-02-24 20:53:26 +00:00
cavazzon
d16e2e87f7
- AIX changed in __AIX
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- Machine file Make.ibmsp now is common to all codes,
Make.cp.ibmsp removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@90 c92efa57-630b-4861-b058-cf58834340f0
2003-02-23 11:34:24 +00:00
giannozz
9e3a2de758
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
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bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 14:57:00 +00:00
giannozz
312e17a71f
FFTW, __FFTWDRV, __FFTW => __FFTW, piu' altre piccole modifiche
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@77 c92efa57-630b-4861-b058-cf58834340f0
2003-02-15 18:03:15 +00:00
cavazzon
92b9450601
Makefiles and Make.sys files changed,
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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
cavazzon
c4e0116f74
forgot to remove simpson from PW dir
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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
e522b5ee66
Support for nec sx6 (PW)
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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
degironc
5cfeb5079b
10 feb 2003 lda+u stuff modified in order to work also for non-d
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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
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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
26226763b2
pgi fixes, output of examples updated
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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
d616407ee8
Argh, noinv usata senza mai essere stata inizializzata...
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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
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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
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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
daca8a5f58
cpv: added check on dimension of pseudopotential arrays, temporarily
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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
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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
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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
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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
degironc
0f4ab2013f
1) piu informazione scritta quando la minimizzazione con la cella arriva in fondo
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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 ...
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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
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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
giannozz
90645c698b
Ultimi dettagli, 1.2.0
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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
giannozz
522ecf435e
Minor things
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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
43433b42cd
Manuale, dynmat.f90, copyright, misc
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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
cavazzon
6c205ec03a
- variable gamma_only added to restart file
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- 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
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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
cavazzon
15dd1c757c
- many small changes ( comments and standartd output layout )
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- some new pseudo
- some new cp_examples
- NEW shared module constants, this is the merge of FPMD and PW constants module
- NEW fpmd2upf pseudo converter (from fpmd format to upf )
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@22 c92efa57-630b-4861-b058-cf58834340f0
2003-01-26 22:39:33 +00:00
giannozz
99d3a31e2e
Makefiles modified to work if some directory is missing
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INSTALL file added, pwdocs/INSTALL.obsolete obsoleted,
README worth reading, misc. cleaning
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@20 c92efa57-630b-4861-b058-cf58834340f0
2003-01-25 18:05:41 +00:00
giannozz
127cd0e6a4
Misc. changes to installation files
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small change in input.f90 to allow use of debugger
Do not (yet) use UPF format to write PPs in restart file:
other types of PP will not work
Example added, example documentation and PP in UPF format updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@19 c92efa57-630b-4861-b058-cf58834340f0
2003-01-24 18:28:58 +00:00
giannozz
3e27ff0107
Problemi su origin + prova mailismo cvs nuovo - PG
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11 c92efa57-630b-4861-b058-cf58834340f0
2003-01-22 16:48:56 +00:00
giannozz
ac9f2144c0
O-sesame
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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