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Changed turbo_spectrum (TDDFPT) so that it now takes its constants from constants module. Added EVTONM and RYTONM to constants module defined using NIST values. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7518 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbinnie 2011-02-23 14:18:45 +00:00
parent c8db6d7e7f
commit c2df30f057
2 changed files with 25 additions and 17 deletions
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6
Modules/constants.f90
View File

@ -76,6 +76,12 @@ MODULE constants
REAL(DP), PARAMETER :: eV_to_kelvin = ELECTRONVOLT_SI / K_BOLTZMANN_SI
REAL(DP), PARAMETER :: ry_to_kelvin = RYDBERG_SI / K_BOLTZMANN_SI
!
! .. Unit conversion factors: Energy to wavelength
!
REAL(DP), PARAMETER :: EVTONM = 1E+9_DP * H_PLANCK_SI * C_SI / &
&ELECTRONVOLT_SI
REAL(DP), PARAMETER :: RYTONM = 1E+9_DP * H_PLANCK_SI * C_SI / RYDBERG_SI
!
! Speed of light in atomic units
!
REAL(DP), PARAMETER :: C_AU = C_SI / BOHR_RADIUS_SI * AU_SEC

36
TDDFPT/tools/tddfpt_calculate_spectrum.f90
View File

@ -5,6 +5,8 @@ program lr_calculate_spectrum
! ... by solving tridiagonal problem for each value of omega
!---------------------------------------------------------------------
!
USE kinds, ONLY : dp
USE constants, ONLY : pi,rytoev,evtonm,rytonm
use io_files, only : tmp_dir, prefix,trimcheck,nd_nmbr
USE global_version, ONLY : version_number
USE io_global, ONLY : stdout,ionode
@ -15,11 +17,11 @@ program lr_calculate_spectrum
!
!Constants
!
integer, parameter :: dp=kind(0.d0)
real(dp), parameter :: pi=3.14159265d0
real(dp), parameter :: ry=13.6056981d0
real(dp), parameter :: ev2nm=1239.84172
real(dp), parameter :: ry2nm=91.1266519
! integer, parameter :: dp=kind(0.d0)
! real(dp), parameter :: pi=3.14159265d0
! real(dp), parameter :: ry=13.6056981d0
! real(dp), parameter :: ev2nm=1239.84172
! real(dp), parameter :: ry2nm=91.1266519
!
!User controlled variables
!
@ -309,9 +311,9 @@ if (ionode) then !No need for parallelization in this code
if (units == 0) then
omega(3)=start
else if (units == 1) then
omega(3)=start/ry
omega(3)=start/rytoev
else if (units == 2) then
omega(3)=ry2nm/start
omega(3)=rytonm/start
endif
!
@ -320,7 +322,7 @@ if (ionode) then !No need for parallelization in this code
!
call calc_chi(omega(3),epsil,green(:,:))
if (units == 1 .or. units == 2) then
green(:,:)=green(:,:)/ry
green(:,:)=green(:,:)/rytoev
endif
do ip=1,n_ipol
@ -340,7 +342,7 @@ if (ionode) then !No need for parallelization in this code
alpha_temp(3)= omega(3)*aimag(green(1,1)+green(2,2)+green(3,3))/(pi*3.d0)
if (units == 1 .or. units == 2) then
alpha_temp(3)=alpha_temp(3)*ry
alpha_temp(3)=alpha_temp(3)*rytoev
endif
!alpha is ready
write(17,'(5x,"S(E)=",2x,2(e21.15,2x))') &
@ -356,14 +358,14 @@ if (ionode) then !No need for parallelization in this code
if (units == 0) then
omega(3)=start
else if (units == 1) then
omega(3)=start/ry
omega(3)=start/rytoev
else if (units == 2) then
omega(3)=ry2nm/start
omega(3)=rytonm/start
endif
!
call calc_chi(omega(3),epsil,green(:,:))
if (units == 1 .or. units == 2) then
green(:,:)=green(:,:)/ry
green(:,:)=green(:,:)/rytoev
endif
!
do ip=1,n_ipol
@ -388,7 +390,7 @@ if (ionode) then !No need for parallelization in this code
alpha_temp(2)=alpha_temp(3)
alpha_temp(3)= omega(3)*aimag(green(1,1)+green(2,2)+green(3,3))/(pi*3.d0)
if (units == 1 .or. units == 2) then
alpha_temp(3)=alpha_temp(3)*ry
alpha_temp(3)=alpha_temp(3)*rytoev
endif
!alpha is ready
write(17,'(5x,"S(E)=",2x,2(e21.15,2x))') &
@ -417,14 +419,14 @@ if (ionode) then !No need for parallelization in this code
if (units == 0) then
omega(3)=start
else if (units == 1) then
omega(3)=start/ry
omega(3)=start/rytoev
else if (units == 2) then
omega(3)=ry2nm/start
omega(3)=rytonm/start
endif
call calc_chi(omega(3),epsil,green(:,:))
if (units == 1 .or. units == 2) then
green(:,:)=green(:,:)/ry
green(:,:)=green(:,:)/rytoev
endif
do ip=1,n_ipol
!
@ -442,7 +444,7 @@ if (ionode) then !No need for parallelization in this code
end do
alpha_temp(3)= omega(3)*aimag(green(1,1)+green(2,2)+green(3,3))/(pi*3.d0)
if (units == 1 .or. units == 2) then
alpha_temp(3)=alpha_temp(3)*ry
alpha_temp(3)=alpha_temp(3)*rytoev
endif
!alpha is ready
write(17,'(5x,"S(E)=",2x,2(e21.15,2x))') &