Minor changes in TDDFPT. The turboDavidson code works properly with the Environ module (tested).

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11079 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
timrov 2014-07-12 12:28:41 +00:00
parent b7c1ea18f9
commit 2a6938b543
2 changed files with 14 additions and 2 deletions

View File

@ -170,8 +170,10 @@ SUBROUTINE lr_apply_liouvillian( evc1, evc1_new, sevc1_new, interaction )
dv_pol(:) = 0.0d0
dv_epsilon(:) = 0.0d0
!
IF (.not.davidson) THEN
WRITE( stdout, '(5x,"ENVIRON: Calculate the response &
& polarization and dielectric potentials")' )
ENDIF
!
CALL calc_vsolvent_tddfpt(dfftp%nnr, nspin, rho%of_r(:,1), &
& rho_1(:,1), dv_pol, dv_epsilon)

View File

@ -36,6 +36,10 @@ PROGRAM lr_dav_main
use lr_dav_routines
use lr_dav_variables
use lr_dav_debug
#ifdef __ENVIRON
USE plugin_flags, ONLY : use_environ
USE environ_info, ONLY : environ_summary
#endif
!Debugging
USE lr_variables, ONLY: check_all_bands_gamma, check_density_gamma,check_vector_gamma
@ -55,6 +59,12 @@ PROGRAM lr_dav_main
! Reading input file and PWSCF xml, some initialisation
CALL lr_readin ( )
! Writing a summary to the standard output about Environ variables
#ifdef __ENVIRON
IF ( use_environ ) CALL environ_summary()
#endif
CALL check_stop_init()
CALL lr_init_nfo() !Initialisation of degauss/openshell related stuff