c56441ba3a
cleanup. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2651 c92efa57-630b-4861-b058-cf58834340f0
2005-12-24 23:14:27 +00:00
097ebe0122
pw->wannier90 interface: guiding function phase factor fixed.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2648 c92efa57-630b-4861-b058-cf58834340f0
2005-12-23 09:41:22 +00:00
ba87795b1e
bug fix, the center of mass was incorrect in pwvib. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2647 c92efa57-630b-4861-b058-cf58834340f0
2005-12-22 23:35:20 +00:00
b905dd4f58
improved version of pw->wannier90 interface ...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2642 c92efa57-630b-4861-b058-cf58834340f0
2005-12-22 14:01:00 +00:00
fe36de1c1b
Oops, forgotten module splinelib after yesterday's change ...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2639 c92efa57-630b-4861-b058-cf58834340f0
2005-12-22 11:23:33 +00:00
2ec9887d80
cleanup [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2638 c92efa57-630b-4861-b058-cf58834340f0
2005-12-22 07:12:36 +00:00
db29b2494d
One line was accidentally lost in one of the cleanups. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2637 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 23:32:04 +00:00
0c34b32c11
cleanup of makefile [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2636 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 21:16:13 +00:00
55d88c8c7f
Doc updated. Added a mini howto that explains how to implement additional constrait types.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2635 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 20:27:51 +00:00
f62c84b580
Constraint on torsional angles implemented. Constraint on planar angle extended to work
...
also in the case of linear angles (180 degrees). General cleanup.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2634 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 20:26:08 +00:00
aef06e310f
Cleanup. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2633 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 20:24:16 +00:00
9d56f1c6c9
Added the possibility to mix scalar relativistic and fully relativistic
...
pseudopotentials with lspinorb=.true. (Still experimental)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2630 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 16:30:00 +00:00
3571a30d00
There was a copy of part of the splinelib module in PW/realus.f90.
...
Now there is a single copy in splinelib, with a modified calling
sequence of 'spline'. There shouldn't be any side effects, but who
knows. Note that there are still two routines called 'spline' :
the other one is in PP/plotband.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2628 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 15:12:41 +00:00
54dd9521fb
Cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2627 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 11:20:28 +00:00
3b95191071
Initial version of the interface from pw to wannier90 (Nicola Marzari et al., www.wannier.org).
...
Not working yet.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2626 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 08:51:04 +00:00
6033454162
- fixed a bug in smcp: setup of variable fccc. example26 is now
...
working again
- calls to very old "rs" eispack driver replaced by calls do
"dspev" lapack driver
- subroutines sigset, rhoset, tauset moved from cplib.f90 to
ortho_base.f90, now they are used in fpmd subroutines too
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2625 c92efa57-630b-4861-b058-cf58834340f0
2005-12-20 23:54:54 +00:00
11a97cf0c5
oops...this is the correct fixe for alpha with cxml
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2624 c92efa57-630b-4861-b058-cf58834340f0
2005-12-20 19:54:32 +00:00
6ae8a1e665
Obsolete variable removed
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2623 c92efa57-630b-4861-b058-cf58834340f0
2005-12-20 16:26:17 +00:00
5b4b1677bb
B3LYP -> B3LP otherwise dft parsing find a conflict with LYP .
...
parsing is becoming complicated and should be rethought ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2621 c92efa57-630b-4861-b058-cf58834340f0
2005-12-20 11:38:19 +00:00
bbc0376bd4
Updated for dependencies in CPVIB
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2620 c92efa57-630b-4861-b058-cf58834340f0
2005-12-20 10:30:21 +00:00
e6b9adff1b
fixed path to tmp_dir. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2619 c92efa57-630b-4861-b058-cf58834340f0
2005-12-20 07:57:36 +00:00
4f8b5dd14d
yet another bug in makefile. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2618 c92efa57-630b-4861-b058-cf58834340f0
2005-12-20 07:16:00 +00:00
058268620a
fixed an error in Makefile [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2617 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 23:01:46 +00:00
f3feb6aef2
- no beta functions in PP generation? no problem !
...
- the present algorithm for locating zeros in find_coeff i) was absurd,
ii) under some circumstances it could take an inordinate amount of time.
While i) still holds, ii) should be fixed now
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2616 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 17:51:55 +00:00
d0c22f3d81
B3LYP ...now it compiles
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2615 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 16:54:16 +00:00
285abe4812
B3LYP added to functiohnals.f90
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2614 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 16:46:02 +00:00
9a2ff547a9
Fix for Alpha + cxml
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2613 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 16:18:49 +00:00
4e68eee07c
more adaptations to makefile [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2612 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 13:49:05 +00:00
271d8ebad3
adaptations to makefile [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2611 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 13:48:29 +00:00
20cf4a53fc
adaptations to makefiles [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2610 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 13:37:08 +00:00
82733f7c25
name change. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2609 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 13:35:49 +00:00
4fc2d6894c
The normal modes code is extended to work also with PW as the undelying DFT
...
engine. Two executables are generated now: cpvib.x and pwvib.x. Born charges
are still not calculated in pwvib. The name of the directory should change soon
from CPVIB to VIB. [silviu]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2608 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 13:31:56 +00:00
a907073891
EXX should now work in parallel also for (nqx1,nqx2,nqx3) /= (1,1,1)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2607 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 13:00:38 +00:00
72fd7625c7
Doc updated. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2606 c92efa57-630b-4861-b058-cf58834340f0
2005-12-17 21:22:20 +00:00
f40212be05
Cleanp. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2605 c92efa57-630b-4861-b058-cf58834340f0
2005-12-17 21:21:54 +00:00
bada3d414a
Other fixes related to the XML restart file. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2604 c92efa57-630b-4861-b058-cf58834340f0
2005-12-17 21:21:19 +00:00
209703222c
Added missing dependency. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2603 c92efa57-630b-4861-b058-cf58834340f0
2005-12-17 20:02:00 +00:00
2ad9db50c5
Stop by user request (prefix.EXIT) was not working for CP. Fixed and reorganised.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2602 c92efa57-630b-4861-b058-cf58834340f0
2005-12-17 17:40:37 +00:00
fdc4fcedfb
Fixed a bug in the restart procedure of variable-cell dynamics: after the swap of at with at_old
...
the bg were not recalculated. Someone who really knows how vcmd works should check this fix.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2601 c92efa57-630b-4861-b058-cf58834340f0
2005-12-16 23:28:00 +00:00
17638b6e24
Bug fix: CP yielded bad results with RRKJ3 US PP in old format
...
Same PP in UPF format were not affected - spotted by Matteo C.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2600 c92efa57-630b-4861-b058-cf58834340f0
2005-12-16 19:56:08 +00:00
8953ac85e0
Better (?) explanation of atomic position cards
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2599 c92efa57-630b-4861-b058-cf58834340f0
2005-12-16 12:24:27 +00:00
41546dda8b
Makefile for MAC OS-X with 'veclib' framework
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2598 c92efa57-630b-4861-b058-cf58834340f0
2005-12-16 08:46:41 +00:00
cc522e67e5
Workaround for BLAS bug on Mac OS with 'veclib' framework
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2597 c92efa57-630b-4861-b058-cf58834340f0
2005-12-16 08:45:49 +00:00
b40aa35fb8
CP stops instead of crashing if a pseudopotential file is not found;
...
the type of PP format is reported in a slightly less obscure way
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2596 c92efa57-630b-4861-b058-cf58834340f0
2005-12-15 22:40:35 +00:00
c26ad5e7b9
As suggested by Giovanni
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2595 c92efa57-630b-4861-b058-cf58834340f0
2005-12-15 15:30:50 +00:00
b75137e8b9
New way to perform Newton algorithm in ascheqps routine. It seams to
...
to be more efficient in crytical cases. I've tried it on pseudo-gen
examples and it works. Let me know if it creates problems in other
cases.
Adriano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2594 c92efa57-630b-4861-b058-cf58834340f0
2005-12-15 13:34:25 +00:00
474f169b0b
Allow noninteger valence charge for half core-hole PP generation
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2593 c92efa57-630b-4861-b058-cf58834340f0
2005-12-15 10:31:59 +00:00
f5890d2f7d
Useless write of pseudowavefunctions removed
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2592 c92efa57-630b-4861-b058-cf58834340f0
2005-12-14 13:31:18 +00:00
41e3e8ddc5
fixing a compilation problem. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2591 c92efa57-630b-4861-b058-cf58834340f0
2005-12-14 12:05:37 +00:00
3b61e12ad0
Small bug fix in the guess of core radii.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2590 c92efa57-630b-4861-b058-cf58834340f0
2005-12-14 09:40:17 +00:00
silviu