Commit 56ee576e authored by Govoni's avatar Govoni
Browse files

Removed eqp, ehf files.

parent 565b6863
......@@ -60,7 +60,7 @@ CONTAINS
!
savedir = TRIM(outdir) // trim(west_prefix) // "." // TRIM(to_lower_case(code)) // ".save/"
CALL my_mkdir( savedir )
logfile = TRIM(savedir) // "logfile.json"
logfile = TRIM(savedir) // TRIM(to_lower_case(code))//"-logfile.json"
!
! ... use ".FALSE." to disable all clocks except the total cpu time clock
! ... use ".TRUE." to enable clocks
......
......@@ -65,26 +65,26 @@ SUBROUTINE solve_hf()
sigma_hf(:,:) = sigma_exx(:,:) - sigma_vxcl(:,:) - sigma_vxcnl(:,:)
!
CALL writeout_solvehf( sigma_hf(qp_bandrange(1),1), qp_bandrange(2)-qp_bandrange(1)+1, nks )
!
! Output it per k-point
!
ALLOCATE(out_tab(qp_bandrange(2)-qp_bandrange(1)+1,6))
DO iks=1,nks
DO ib = qp_bandrange(1), qp_bandrange(2)
out_tab( ib - qp_bandrange(1) + 1, 1) = REAL( ib, KIND=DP)
out_tab( ib - qp_bandrange(1) + 1, 2) = et(ib,iks) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 3) = sigma_exx(ib,iks) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 4) = sigma_vxcl(ib,iks) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 5) = sigma_vxcnl(ib,iks) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 6) = ( et(ib,iks) + sigma_hf(ib,iks) ) * rytoev
ENDDO
WRITE(myglobk,'(i5.5)') iks_l2g(iks)
!
CALL serial_table_output(mpime==root,4000,'ehf_K'//myglobk,out_tab,&
& qp_bandrange(2)-qp_bandrange(1)+1,6,&
& (/' band',' E0[eV]',' Sx[eV]',' Vxcl[eV]',' Vxcnl[eV]',' EHF[eV]'/))
ENDDO
DEALLOCATE(out_tab)
! !
! ! Output it per k-point
! !
! ALLOCATE(out_tab(qp_bandrange(2)-qp_bandrange(1)+1,6))
! DO iks=1,nks
! DO ib = qp_bandrange(1), qp_bandrange(2)
! out_tab( ib - qp_bandrange(1) + 1, 1) = REAL( ib, KIND=DP)
! out_tab( ib - qp_bandrange(1) + 1, 2) = et(ib,iks) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 3) = sigma_exx(ib,iks) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 4) = sigma_vxcl(ib,iks) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 5) = sigma_vxcnl(ib,iks) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 6) = ( et(ib,iks) + sigma_hf(ib,iks) ) * rytoev
! ENDDO
! WRITE(myglobk,'(i5.5)') iks_l2g(iks)
! !
! CALL serial_table_output(mpime==root,4000,'ehf_K'//myglobk,out_tab,&
! & qp_bandrange(2)-qp_bandrange(1)+1,6,&
! & (/' band',' E0[eV]',' Sx[eV]',' Vxcl[eV]',' Vxcnl[eV]',' EHF[eV]'/))
! ENDDO
! DEALLOCATE(out_tab)
!
! Compute the exact exchange energy (used to calculate total GW energy)
!
......
......@@ -443,26 +443,26 @@ SUBROUTINE solve_qp_gamma(l_secant,l_generate_plot)
!
! Output it per k-point
!
ALLOCATE(out_tab(qp_bandrange(2)-qp_bandrange(1)+1,7))
!
DO iks=1,nks
DO ib = qp_bandrange(1), qp_bandrange(2)
out_tab( ib - qp_bandrange(1) + 1, 1) = REAL( ib, KIND=DP)
out_tab( ib - qp_bandrange(1) + 1, 2) = et(ib,iks) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 3) = (et(ib,iks)+sigma_hf(ib,iks)) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 4) = qp_energy(ib,iks) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 5) = (qp_energy(ib,iks) - et(ib,iks) ) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 6) = REAL( sigma_cor_out(ib,iks), KIND=DP ) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 7) = AIMAG( sigma_cor_out(ib,iks) ) * rytoev
ENDDO
WRITE(myglobk,'(i5.5)') iks_l2g(iks)
!
CALL serial_table_output(mpime==root,4000,'eqp_K'//myglobk,out_tab,&
& qp_bandrange(2)-qp_bandrange(1)+1,7,&
& (/' band',' E0[eV]',' EHF[eV]',' Eqp[eV]','Eqp-E0[eV]','Sc_Eqp[eV]',' Width[eV]'/))
ENDDO
!
DEALLOCATE( out_tab )
! ALLOCATE(out_tab(qp_bandrange(2)-qp_bandrange(1)+1,7))
! !
! DO iks=1,nks
! DO ib = qp_bandrange(1), qp_bandrange(2)
! out_tab( ib - qp_bandrange(1) + 1, 1) = REAL( ib, KIND=DP)
! out_tab( ib - qp_bandrange(1) + 1, 2) = et(ib,iks) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 3) = (et(ib,iks)+sigma_hf(ib,iks)) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 4) = qp_energy(ib,iks) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 5) = (qp_energy(ib,iks) - et(ib,iks) ) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 6) = REAL( sigma_cor_out(ib,iks), KIND=DP ) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 7) = AIMAG( sigma_cor_out(ib,iks) ) * rytoev
! ENDDO
! WRITE(myglobk,'(i5.5)') iks_l2g(iks)
! !
! CALL serial_table_output(mpime==root,4000,'eqp_K'//myglobk,out_tab,&
! & qp_bandrange(2)-qp_bandrange(1)+1,7,&
! & (/' band',' E0[eV]',' EHF[eV]',' Eqp[eV]','Eqp-E0[eV]','Sc_Eqp[eV]',' Width[eV]'/))
! ENDDO
! !
! DEALLOCATE( out_tab )
DEALLOCATE( sigma_cor_in )
DEALLOCATE( sigma_cor_out )
DEALLOCATE( z_in )
......@@ -979,29 +979,29 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
IF( notconv .NE. 0 ) THEN
CALL io_push_title("CONVERGENCE **NOT** ACHIEVED !!!")
ENDIF
!
! Output it per k-point
!
ALLOCATE(out_tab(qp_bandrange(2)-qp_bandrange(1)+1,7))
!
DO iks=1,nks
DO ib = qp_bandrange(1), qp_bandrange(2)
out_tab( ib - qp_bandrange(1) + 1, 1) = REAL( ib, KIND=DP)
out_tab( ib - qp_bandrange(1) + 1, 2) = et(ib,iks) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 3) = (et(ib,iks)+sigma_hf(ib,iks)) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 4) = qp_energy(ib,iks) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 5) = (qp_energy(ib,iks) - et(ib,iks) ) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 6) = REAL( sigma_cor_out(ib,iks), KIND=DP ) * rytoev
out_tab( ib - qp_bandrange(1) + 1, 7) = AIMAG( sigma_cor_out(ib,iks) ) * rytoev
ENDDO
WRITE(myglobk,'(i5.5)') iks_l2g(iks)
!
CALL serial_table_output(mpime==root,4000,'eqp_K'//myglobk,out_tab,&
& qp_bandrange(2)-qp_bandrange(1)+1,7,&
& (/' band',' E0[eV]',' EHF[eV]',' Eqp[eV]','Eqp-E0[eV]','Sc_Eqp[eV]',' Width[eV]'/))
ENDDO
!
DEALLOCATE( out_tab )
! !
! ! Output it per k-point
! !
! ALLOCATE(out_tab(qp_bandrange(2)-qp_bandrange(1)+1,7))
! !
! DO iks=1,nks
! DO ib = qp_bandrange(1), qp_bandrange(2)
! out_tab( ib - qp_bandrange(1) + 1, 1) = REAL( ib, KIND=DP)
! out_tab( ib - qp_bandrange(1) + 1, 2) = et(ib,iks) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 3) = (et(ib,iks)+sigma_hf(ib,iks)) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 4) = qp_energy(ib,iks) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 5) = (qp_energy(ib,iks) - et(ib,iks) ) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 6) = REAL( sigma_cor_out(ib,iks), KIND=DP ) * rytoev
! out_tab( ib - qp_bandrange(1) + 1, 7) = AIMAG( sigma_cor_out(ib,iks) ) * rytoev
! ENDDO
! WRITE(myglobk,'(i5.5)') iks_l2g(iks)
! !
! CALL serial_table_output(mpime==root,4000,'eqp_K'//myglobk,out_tab,&
! & qp_bandrange(2)-qp_bandrange(1)+1,7,&
! & (/' band',' E0[eV]',' EHF[eV]',' Eqp[eV]','Eqp-E0[eV]','Sc_Eqp[eV]',' Width[eV]'/))
! ENDDO
! !
! DEALLOCATE( out_tab )
DEALLOCATE( sigma_cor_in )
DEALLOCATE( sigma_cor_out )
DEALLOCATE( z_in )
......
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