e29f425ea9
Added missing dependencies and removed those unnecessary. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1774 c92efa57-630b-4861-b058-cf58834340f0
2005-03-30 16:08:40 +00:00
8302efca90
okvan not needed. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1773 c92efa57-630b-4861-b058-cf58834340f0
2005-03-30 15:57:38 +00:00
44fa24b7a5
Bug fix: plot_num=12 was not working.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1772 c92efa57-630b-4861-b058-cf58834340f0
2005-03-30 15:44:17 +00:00
79f461531a
Improved version of the Broyden algorithm for path optimisation: some variables useful to understand
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possible failures of the algorithm have been added in the output. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1771 c92efa57-630b-4861-b058-cf58834340f0
2005-03-30 14:46:16 +00:00
73dd8ab909
Old routines removed.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1770 c92efa57-630b-4861-b058-cf58834340f0
2005-03-30 14:38:36 +00:00
ddb2067a1e
Conjugate-gradient: added a routine for gamma-only calculations. collinear and noncollinear routines unified.
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Davidson: minor improvements of the davidson algorithm. collinear and noncollinear routines unified.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1769 c92efa57-630b-4861-b058-cf58834340f0
2005-03-30 14:37:55 +00:00
b765272fd4
calls to efermi updated to the new syntax
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1768 c92efa57-630b-4861-b058-cf58834340f0
2005-03-29 12:22:02 +00:00
bed96df6fe
Some problems in previous commit corrected.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1767 c92efa57-630b-4861-b058-cf58834340f0
2005-03-29 10:56:58 +00:00
6b91568ab1
V_of_rho and v_of_rho_nc merged.
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Constraints on the magnetization moved to the routine add_bfield.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1766 c92efa57-630b-4861-b058-cf58834340f0
2005-03-29 09:05:42 +00:00
0bf090e4bc
variable "okvan" moved to module "uspp" + minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1765 c92efa57-630b-4861-b058-cf58834340f0
2005-03-28 13:55:19 +00:00
c627b6ed03
obsolete variable 'ipp' describing the type of PP replaced by more
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self-explanatory (maybe) variables, mostly already there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1764 c92efa57-630b-4861-b058-cf58834340f0
2005-03-27 20:05:06 +00:00
b8a7f0bd86
- FPMD/CP90 ionic and electronic nose' thermostat merged
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- clean-up
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1763 c92efa57-630b-4861-b058-cf58834340f0
2005-03-26 15:29:07 +00:00
d1b5d9fb51
reference to input_parameters module replaced by reference to other modules
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whenever possible (please check)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1762 c92efa57-630b-4861-b058-cf58834340f0
2005-03-26 14:57:38 +00:00
a1e3cce6d3
More nameless END MODULE
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1761 c92efa57-630b-4861-b058-cf58834340f0
2005-03-25 15:51:12 +00:00
1ea256fa98
Useless dependency removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1760 c92efa57-630b-4861-b058-cf58834340f0
2005-03-25 14:20:56 +00:00
6e4e0a25ef
END MODULE should also contain the name of the module
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1759 c92efa57-630b-4861-b058-cf58834340f0
2005-03-25 13:29:54 +00:00
f63d6d3089
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1758 c92efa57-630b-4861-b058-cf58834340f0
2005-03-25 13:10:57 +00:00
0469ecda81
Improvement of make: the standalone binaries can be now created much easier
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1757 c92efa57-630b-4861-b058-cf58834340f0
2005-03-25 13:09:11 +00:00
08bedf5dc0
write_save option was not working in parallel (punch() was called by ionode only).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1756 c92efa57-630b-4861-b058-cf58834340f0
2005-03-25 09:29:23 +00:00
e72e7e92e7
blyp + nspin=2 should work now also in pw.x. (Mojtaba Alaei)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1755 c92efa57-630b-4861-b058-cf58834340f0
2005-03-24 17:49:42 +00:00
20a64d1126
tetra should be integer (courtesy of Pascal Thibaudeau)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1754 c92efa57-630b-4861-b058-cf58834340f0
2005-03-24 14:36:53 +00:00
edf7b807c1
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1753 c92efa57-630b-4861-b058-cf58834340f0
2005-03-24 13:26:42 +00:00
85c6033751
the help section for eangle1 and angle2 has been added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1752 c92efa57-630b-4861-b058-cf58834340f0
2005-03-24 12:58:30 +00:00
b6b65e70c4
my first elementary contibution to PWgui...
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nspin=4 in the non collinear case
starting_magnetization is dimesioned ntyp (not nat)
angle1 and angle2 can be defined in the non collinear case
SdG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1751 c92efa57-630b-4861-b058-cf58834340f0
2005-03-24 12:48:34 +00:00
77e5f5d1fe
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1750 c92efa57-630b-4861-b058-cf58834340f0
2005-03-24 07:03:55 +00:00
7555262b9c
adding wf_collect variable
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1749 c92efa57-630b-4861-b058-cf58834340f0
2005-03-24 07:03:41 +00:00
22f1df0774
minor change in printout
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1748 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 17:23:48 +00:00
002bb2ae2b
Input variables for imposing constraints on local and global magnetic
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moments have been changes
i_cons, mcons have been removed from input (still there in the code)
added variables:
constrained_magnetization='none','atomic','atomic direction','total'
fixed_magnetization(3) (value of the total magnetization to be fixed)
B_field are introduced (if non zero is the value of the added magnetic field)
for 'atomic' or 'atomic direction' constraint the input magnetization
as defined by starting_magnetization, angle1, angle2 or the cosine of angle1
is used to define the constraint.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1747 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 17:20:26 +00:00
1f933400db
Small bug fix.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1746 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 16:32:45 +00:00
f66875374b
some reorganization [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1745 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 15:43:32 +00:00
f876c90b57
Small bug fix: The number of k points was not written correctly in some cases.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1744 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 15:41:55 +00:00
df41d27c02
- files splitted to speedup compilation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1743 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 15:19:39 +00:00
ed6be1e8f8
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1742 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 12:09:21 +00:00
974cadffb7
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1741 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 11:34:59 +00:00
99a1da4f27
Adding a "binary" (i.e. 0/1) validator.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1740 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 11:33:17 +00:00
4aa30d5deb
Fixing a small bug in ::tclu::warningDialog.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1739 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 11:31:04 +00:00
11d04d79f0
pp.x module slightly updated to syntax of PWscf-2.1.2
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1738 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 11:25:27 +00:00
0eda1671b2
Changing a bit the "Run" behaviour.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1737 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 11:22:31 +00:00
b8b222e693
Updating module to syntax of PWscf-2.1.2
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1736 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 09:52:42 +00:00
2745921618
- iotk_multitype_complex splitted into two files, to workaround
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xlf simbols stack problem
- iotk definition for ia64 platforms
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1735 c92efa57-630b-4861-b058-cf58834340f0
2005-03-22 17:16:03 +00:00
66910a16bc
workaround for Intel bug (forall -> do) [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1734 c92efa57-630b-4861-b058-cf58834340f0
2005-03-22 11:19:15 +00:00
b7d3d29b11
Added missing copyright notice
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1733 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 14:33:57 +00:00
891f7206e4
Added missing copyright notice
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1732 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 14:26:31 +00:00
2db446638f
Added copyright notice where missing (please check)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1731 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 14:12:51 +00:00
50decb486f
Added copyright notice where missing (please check)
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Modified copyright notice to make it compatible with script
"check_license"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1730 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 14:01:19 +00:00
94d6a5c291
Added copyright notice where missing (please check)
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Modified copyright notice to make it compatible with script
"check_license"
efg: added missing broadcast of a variable
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1729 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 13:43:38 +00:00
25bd3b6f29
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1728 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 13:05:27 +00:00
1d4a9f9f8b
Very serious bug: there was no check that the number of grid points
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in pseudopotentials does not exceed the maximum dimension (ndmx)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1727 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 12:08:16 +00:00
7ef3905d49
- iotk update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1726 c92efa57-630b-4861-b058-cf58834340f0
2005-03-18 16:22:48 +00:00
18fae8c1f6
now makedeps.sh prints something
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it was taking too much time without saying anything
[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1725 c92efa57-630b-4861-b058-cf58834340f0
2005-03-18 11:30:21 +00:00
sbraccia