Revision 409

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Revision 409

Postby andrea marini » Thu May 14, 2009 4:51 pm

The GPL source in the repository has been updated to Revision 409.

Main changes are

Code: Select all
Version 3.2.1

* configure include/version.inc p2y/mod_p2y.F config/fftw.m4 config/acx.m4 config/netcdf_f90.m4
config/configure.ac config/acx_get_fc_version.m4 xc_functionals/el_density.F qp/DFT_Vxc.F
qp_ctl/QP_apply_interpolate.F qp_ctl/mod_QP_CTL.F qp_ctl/.objects qp_ctl/QP_apply_fit.F
qp_ctl/QP_apply_db.F external_c/io.c bz_ops/k_expand.F pol_function/X_O_transverse.F
pol_function/Dipole_kb_pp_comp.F pol_function/X_os.F pol_function/Dipole_kb_Ylm.F
pol_function/Dipole_kb_sum.F pol_function/X_O_kb_pp_comp.F pol_function/X_O_kb_Ylm.F
pol_function/.objects pol_function/X_O_kb_sum.F pol_function/X_O_strengths.F
pol_function/Dipole_driver.F pol_function/Dipole_transverse.F interface/parse_K_list.F
interface/init_load.F interface/.objects interface/init.F interface/barriers.F
interface/init_q_pts.F communicate/fermi_msg.F io/ioBS.F io/ioX.F io/IO_mute.F io/ioOSTNTS.F
io/.objects modules/std_presets.F modules/mod_SC.F modules/mod_IO.F modules/mod_X.F
modules/mod_com.F bse/K_scattering.F bse/K_dump_to_o_file.F bse/K_driver.F bse/K_diagonalization.F
bse/K_solvers.F bse/K.F ypp/ypp_init.F ypp/k_analyze.F ypp/ypp_i.F ypp/.objects ypp/BZ_grids.F
ypp/mod_YPP.F ypp/ypp_init_load.F driver/ypp.h

Additions:

- Support for Intel Fortrant v. 11
- QP databases I/O to apply previously calculated
  QP corrections on-fly
- During I/O databases are searched in all user provide
  paths (-I and -O options).

Patch sent by: Team

Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
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andrea marini
 
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Re: Revision 409

Postby c3031929 » Wed Jul 07, 2010 9:49 am

Additions:

- Support for Intel Fortrant v. 11
- QP databases I/O to apply previously calculated
QP corrections on-fly
- During I/O databases are searched in all user provide
paths (-I and -O options).


Am I to understand by this that I can take the output of a Plasmon Pole GW run and use that as input to an RPA/BSE/TDDFT run instead of using the various QP_E variables to make the QP corrections? If so, exactly how do I achieve this?
Daniel Walton
Honours Student
Physics Department, University of Newcastle, Australia
c3031929
 
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Re: Revision 409

Postby Daniele Varsano » Wed Jul 07, 2010 9:55 am

Dear Daniel,
even before you could do this using this variable in this way:
KfnQPdb= "E < ./SAVE/ndb.QP"

so reading as correction a previously calculated QP energy database.

Now you can do it on-fly.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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