Removed all traces of cmake.

nakib · Sep 20, 2024 · 4c7c714 · 4c7c714
1 parent 17ef96b
commit 4c7c714
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Showing 7 changed files with 254 additions and 198 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
diff --git a/app/elphbolt.f90 b/app/elphbolt.f90
@@ -39,7 +39,7 @@ program elphbolt
   use Green_function, only: calculate_retarded_phonon_D0
   use nano_module, only: nanostructure
   use bte_nano_module, only: bte_nano
-  use screening_module, only: calculate_RPA_dielectric_3d_G0_qpath
+  use screening_module, only: calculate_RPA_dielectric_3d_G0_scratch
 
   implicit none
 
@@ -157,7 +157,8 @@ program elphbolt
 !!$     !TEST/DUBUG
 !!$     !Calculate RPA dielectric for q over Gamma-Gamma along x over a uniform boson energy mesh
 !!$     call t_event%start_timer('RPA dielectric')
-!!$     call calculate_RPA_dielectric_3d_G0_qpath(el, crys, num)
+!!$     !call calculate_RPA_dielectric_3d_G0_scratch(el, crys, num, wann)
+!!$     call calculate_RPA_dielectric_3d_G0_scratch(el, crys, num, wann)
 !!$     call t_event%end_timer('RPA dielectric')
 !!$     call exit
 !!$     !!
@@ -244,10 +245,11 @@ program elphbolt
         end if
      end if
 
-     if(num%onlyebte .or. num%drag .or. num%phe) then
-        !After this point the electron eigenvectors are not needed
-        call el%deallocate_eigenvecs
-     end if
+     !TODO Need to revisit this
+!!$     if(num%onlyebte .or. num%drag .or. num%phe) then
+!!$        !After this point the electron eigenvectors are not needed
+!!$        call el%deallocate_eigenvecs
+!!$     end if
 
      if(num%onlyphbte .or. num%drag) then
         if(.not. num%read_V) then

diff --git a/src/bte.f90 b/src/bte.f90
@@ -79,6 +79,8 @@ module bte_module
      !! Electron RTA scattering rates on the IBZ due to boundary scattering.
      real(r64), allocatable :: el_rta_rates_eph_ibz(:,:)
      !! Electron RTA scattering rates on the IBZ due to e-ph interactions.
+     real(r64), allocatable :: el_rta_rates_ee_ibz(:,:)
+     !! Electron RTA scattering rates on the IBZ due to e-e interactions.
      real(r64), allocatable :: el_rta_rates_ibz(:,:)
      !! Electron RTA scattering rates on the IBZ.
      real(r64), allocatable :: el_field_term_T(:,:,:)
@@ -217,7 +219,8 @@ subroutine dragless_ebte_RTA(Tdir, self, num, crys, sym, el, ph)
 
     !Calculate RTA scattering rates
     ! e-ph and e-impurity
-    call calculate_el_rta_rates(self%el_rta_rates_eph_ibz, self%el_rta_rates_echimp_ibz, num, crys, el)
+    call calculate_el_rta_rates(self%el_rta_rates_eph_ibz, self%el_rta_rates_echimp_ibz, &
+         self%el_rta_rates_ee_ibz, num, crys, el)
 
     ! e-boundary
     call calculate_bound_scatt_rates(el%prefix, num%elbound, crys%bound_length, &
@@ -228,7 +231,7 @@ subroutine dragless_ebte_RTA(Tdir, self, num, crys, sym, el, ph)
 
     !Matthiessen's rule
     self%el_rta_rates_ibz = self%el_rta_rates_eph_ibz + self%el_rta_rates_echimp_ibz + &
-         self%el_rta_rates_bound_ibz
+         self%el_rta_rates_ee_ibz + self%el_rta_rates_bound_ibz
 
     !gradT field:
     ! Calculate field term (gradT=>I0)
@@ -275,9 +278,12 @@ subroutine dragless_ebte_RTA(Tdir, self, num, crys, sym, el, ph)
     !Change to data output directory
     call chdir(trim(adjustl(Tdir)))
 
-    !Write RTA scattering rates to file
+    !Write e-ph RTA scattering rates to file
     call write2file_rank2_real('el.W_rta_eph', self%el_rta_rates_eph_ibz)
 
+    !Write e-e RTA scattering rates to file
+    call write2file_rank2_real('el.W_rta_ee', self%el_rta_rates_ee_ibz)
+
     !Write e-chimp RTA scattering rates to file
     call write2file_rank2_real('el.W_rta_echimp', self%el_rta_rates_echimp_ibz)
 

diff --git a/src/bte_nano.f90 b/src/bte_nano.f90
@@ -81,6 +81,8 @@ module bte_nano_module
      !! Electron RTA scattering rates on the IBZ due to boundary scattering.
      real(r64), allocatable :: el_rta_rates_eph_ibz(:,:)
      !! Electron RTA scattering rates on the IBZ due to e-ph interactions.
+     real(r64), allocatable :: el_rta_rates_ee_ibz(:,:)
+     !! Electron RTA scattering rates on the IBZ due to e-e interactions.
      real(r64), allocatable :: el_rta_rates_ibz(:,:)
      !! Electron RTA scattering rates on the IBZ.
      real(r64), allocatable :: el_field_term_T(:,:,:)
@@ -299,13 +301,15 @@ subroutine dragless_ebte_RTA(Tdir, self, num, crys, sym, nano, el, ph)
 
     !Calculate RTA scattering rates
     ! e-ph and e-impurity
-    call calculate_el_rta_rates(self%el_rta_rates_eph_ibz, self%el_rta_rates_echimp_ibz, num, crys, el)
+    call calculate_el_rta_rates(self%el_rta_rates_eph_ibz, self%el_rta_rates_echimp_ibz, &
+         self%el_rta_rates_ee_ibz, num, crys, el)
 
     !Allocate total RTA scattering rates
     allocate(self%el_rta_rates_ibz(el%nwv_irred, el%numbands))
 
     !Matthiessen's rule
-    self%el_rta_rates_ibz = self%el_rta_rates_eph_ibz + self%el_rta_rates_echimp_ibz
+    self%el_rta_rates_ibz = self%el_rta_rates_eph_ibz + self%el_rta_rates_ee_ibz + &
+         self%el_rta_rates_echimp_ibz
 
     !Compute suppresion factor for the several nanostructures
     call nano%compute_suppression('el', sym, self%el_rta_rates_ibz, ph, el)
@@ -346,6 +350,9 @@ subroutine dragless_ebte_RTA(Tdir, self, num, crys, sym, nano, el, ph)
     !Write RTA scattering rates to file
     call write2file_rank2_real('el.W_rta_eph', self%el_rta_rates_eph_ibz)
 
+    !Write e-e RTA scattering rates to file
+    call write2file_rank2_real('el.W_rta_ee', self%el_rta_rates_ee_ibz)
+
     !Write e-chimp RTA scattering rates to file
     call write2file_rank2_real('el.W_rta_echimp', self%el_rta_rates_echimp_ibz)