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qbox
qbox-public
Commits
77d48071
Commit
77d48071
authored
Jun 12, 2019
by
Francois Gygi
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rel1_67_2
parent
9459eedf
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21 additions
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5 deletions
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-5
notes
src/notes
+20
-4
release.C
src/release.C
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src/notes
View file @
77d48071
--------------------------------------------------------------------------------
rel1_67_2
--------------------------------------------------------------------------------
9459eed Merge branch 'develop'
1d85485 Use daxpy in XCPotential loops
136f424 Fix total energy and stress calc with NLCC
4e6d0f5 Fix non-linear core correction
c59340b Add rhocore_r and rhocore_g to ChargeDensity
d010476 Fix initialization of core correction in Species.C
593b1d1 update release string to 1.9
ddcb699 Restore 1.0 coefficient of non-local projectors to follow QE definitions
715e140 Add fast return in NonLocalPotential if no non-local species
72caf01 Add factor 0.5 in upf2qso.C for consistency of energy units
a52c966 Add <algorithm> header in upf2qso.C for g++ compilation
797585d Added ISO date stamp in upf2qso output
4f93df7 Fix upf2qso.C to work with UPF 2 pseudopotentials
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rel1_67_1
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00fb07e Add missing files ForceTol.h and StressTol.h
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@@ -139,7 +155,7 @@ d2a3c52 Removed $Id strings
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rel1_63_7
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r1920: Modified UserInterface.C to use C library, fsync()
r1920: Modified UserInterface.C to use C library, fsync()
to ensure synchronization.
r1912-1919: improvements in util/qbdriver files, twin.C
Added test programs in util/qbdriver
...
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@@ -165,7 +181,7 @@ r1829-r1832: qbox_angle.py and qbox_torsion.py scripts
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rel1_63_3
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r1825: TorsionCmd.h: revert to previous sign convention for compatibility
r1825: TorsionCmd.h: revert to previous sign convention for compatibility
with VMD and consistency with torsion constraint.
--------------------------------------------------------------------------------
r1823: Revert to use of wf (rather than dwf) in preconditioner update
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@@ -195,7 +211,7 @@ r1779-r1782 Implementation of Harris-Foulkes functional for calc of etotal_int
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rel1_62_7 r1776
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r1774: Fixed output of partial_charge command.
r1774: Fixed output of partial_charge command.
Increased max iter in ConstraintSet (note: two changes in r1774. accidental)
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r1771 rel1_62_6
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@@ -324,7 +340,7 @@ r1363: XMLGFPreprocessor.C: implemented sample loading using http connection.
rel1_57_13
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r1358: ExchangeOperator.C: Fixed exchange contributions to stress.
KPGridConnectivity.[Ch]: Added cell_moved() member to update cell-dependent
KPGridConnectivity.[Ch]: Added cell_moved() member to update cell-dependent
quantities during cell optimization.
--------------------------------------------------------------------------------
rel1_57_12
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src/release.C
View file @
77d48071
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@@ -19,5 +19,5 @@
#include "release.h"
std
::
string
release
(
void
)
{
return
std
::
string
(
"1.67.
1
"
);
return
std
::
string
(
"1.67.
2
"
);
}
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