scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
2,790 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

9 Commits

Author SHA1 Message Date
silviu 0df4ec4c3f some cleanup. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2788 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-08 12:42:32 +00:00
silviu 4e30453fa1 some steps towards getting Born charges and IR intensities with pwvib. 
Subroutine poles is moved from CPV/cplib.f90 (not used in cp.x) to cpvib/pwvib.
[silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2665 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-29 08:38:27 +00:00
silviu 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
silviu 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
silviu 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
silviu 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
silviu 30128ab11e the ground state optimized wavefunction is saved to restart file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2537 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-01 22:40:24 +00:00
silviu 766f9f3601 improved systematic naming of animation files. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2521 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-25 23:39:31 +00:00
silviu cf3931813d A new code (cpvib.x) for calculating normal modes, Born charge tensors 
and infrared cross-section for isolated molecules/cluster in vacuum.
It uses the CP as an underlying DFT engine, and a the frozen-phonon
approach for calculating the energy Hessian. [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2512 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-24 21:17:29 +00:00