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
4b8edc6f84
fixed names in case construct in configure
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(Carlo&Stefano)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@98 c92efa57-630b-4861-b058-cf58834340f0
2003-02-27 11:01:04 +00:00
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
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
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
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
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
4808f50277
Misc installation problems on SP3
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@92 c92efa57-630b-4861-b058-cf58834340f0
2003-02-25 09:45:09 +00:00
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
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
ecc5d9702f
some blas subroutines that were included into lapack.f
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have been moved to blas.f .
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@89 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 17:21:36 +00:00
8f2eefcdce
more error (subroutine)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@88 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 16:06:24 +00:00
036f258502
cclock patched for real time
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@87 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 15:50:15 +00:00
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
e57b78c664
Introduced the possibility to plot |psi|^2 * sign(psi) for real wavefunctions
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at the Gamma point. (ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@85 c92efa57-630b-4861-b058-cf58834340f0
2003-02-19 17:15:39 +00:00
cdd4b455c3
Modificate le istruzioni del tar per includere i .f e i .c. (ADC)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@84 c92efa57-630b-4861-b058-cf58834340f0
2003-02-19 17:08:21 +00:00
071ccdaccc
Added forgotten -D__MPI
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@83 c92efa57-630b-4861-b058-cf58834340f0
2003-02-18 17:16:45 +00:00
28785fb665
Same FFTW preprocessed names in CP and PW
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@82 c92efa57-630b-4861-b058-cf58834340f0
2003-02-17 21:16:11 +00:00
327d21289d
Corrected bug: zstar_eu+ NLCC is working again. Thanks to C. Bungaro
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for noticing the problem. (ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@81 c92efa57-630b-4861-b058-cf58834340f0
2003-02-17 14:16:34 +00:00
c29931ce74
include fpmd.h removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@80 c92efa57-630b-4861-b058-cf58834340f0
2003-02-16 15:38:20 +00:00
4455df25ab
fpmd.h merged with machine.h and eliminated
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use of machine.h extended to CPV in place of compiler macro
other minor changes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@79 c92efa57-630b-4861-b058-cf58834340f0
2003-02-16 15:16:33 +00:00
e15471940a
RANLIB removed, ar -> $(AR)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@78 c92efa57-630b-4861-b058-cf58834340f0
2003-02-16 09:41:45 +00:00
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
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
f66f874b26
oops...
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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
bcca3163f3
Compilation error in cp fixed, some installation cleanup
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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
933708eb00
Make.ibmsp updated
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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
3d6286d8fc
Machine files for origin system updated
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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
d97bdca865
erf/erfc/gauss confusion hopefully solved
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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
cce605ca4b
updated Make.sys files for alpha systems
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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
6f411ee88e
Compilation error fixed
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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
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
6485045722
1) directory flib now contains only commons general pourpose subroutines,
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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
d3b8eea7b5
calculation of empty orbitals re-added (not sure it works properly)
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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
e4e2c52a84
Gamma updated to last changes
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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
03d0d67eea
Makefile updated
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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
aa8d833a4f
- new common module "cell_base.f90" containing basic
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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
43b02bbbf0
*** empty log message ***
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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
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
f3c6f33266
pseudo_dir implemented
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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
ca99628b72
better checks for q2r
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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
b6cab8a97a
Sun, intel+linux+CP, misc
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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
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
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
e4f791daef
- small changes in Machine file for AlphaSuperCluster
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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
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
04f073fa58
tag pw-1-2-0 (un'altra volta...)
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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
e1e94b3faf
Corretto un bug nella costante dielettrica con potenziali solo
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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
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
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
giannozz