use subspace to do namd

xh125 · Oct 6, 2021 · 831f38f · 831f38f
1 parent 25ffdd9
commit 831f38f
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Showing 2 changed files with 9 additions and 12 deletions.
diff --git a/src_complex/readepw.f90 b/src_complex/readepw.f90
@@ -126,7 +126,7 @@ subroutine readepwout(fepwout)
     !logical :: eig_read,epbread,epbwrite,efermi_read
     LOGICAL :: already_skipped
     !! Skipping band during the Wannierization
-    integer :: nbndskip
+    integer :: nbndskip = 0
     logical :: wannierize
 
     integer :: itmp,count_piv_spin
@@ -981,14 +981,11 @@ subroutine readepwout(fepwout)
     ef = ef /ryd2ev
 		WRITE(stdout,'(/5x,a,f10.6,a)') 'Fermi energy coarse grid = ', ef * ryd2ev, ' eV'    
 
-    !if(nelec == 0.0 .and. ieband_max==0 .and. ihband_min==0) then
-    !  write(stdout,"(5X,A,F8.4,A)") "WARNING! The nelec =",nelec,"and ieband_max=0 ihband_min=0"
-    !  write(stdout,"(5X,A)") "Need to set nelec right in LVCSH.in .OR. set lreadscfout= .true."
-    !endif
 
     !IF (efermi_read) THEN
     read(unitepwout,"(/5X,A)") ctmp
     read(unitepwout,"(/5X,A)") ctmp
+    write(stdout,"(/5X,A)") ctmp
     if(ctmp(1:47)=="Fermi energy is read from the input file: Ef = ") then
       efermi_read = .true.
       backspace(unitepwout)
@@ -1084,11 +1081,11 @@ subroutine readepwout(fepwout)
       read(unitepwout,"(5X,28X,f9.5,14X,i6)") scissor,icbm
       scissor = scissor/ryd2eV
     else
-      !IF (noncolin) THEN
-      !  icbm = FLOOR(nelec / 1.0d0) + 1
-      !ELSE
-      !  icbm = FLOOR(nelec / 2.0d0) + 1
-      !ENDIF      
+      IF (noncolin) THEN
+        icbm = FLOOR(nelec / 1.0d0) + 1
+      ELSE
+        icbm = FLOOR(nelec / 2.0d0) + 1
+      ENDIF      
     endif
 
     !WRITE(stdout, '(/5x," icbm(conductor band mim) = ",i6)' ) icbm

diff --git a/src_complex/write_sh_information.f90 b/src_complex/write_sh_information.f90
@@ -63,15 +63,15 @@ subroutine write_initial_information(iaver,nmodes,nqtotf,wf,phQ,phP)
         else 
           write(stdout,"(/,A)") " time(fs)    rt(s) hsur&
           &     E_h(eV)    T_ph(eV)    U_ph(eV)    E_ph(eV)   E_tot(eV)"       
-          write(stdout,"(F11.2,F11.2,I5,5(1X,F11.4))") 0.00,0.00,&
+          write(stdout,"(F9.2,F9.2,I5,5(1X,F11.4))") 0.00,0.00,&
           ihsurface,-e_h(ihsurface)*ryd2eV,&
           SUM_phK*ryd2eV,SUM_phU*ryd2eV,SUM_phE*ryd2eV,(E_h(ihsurface)+SUM_phE)*ryd2eV     
         endif
       else
         if(lelecsh) then
           write(stdout,"(/,A)") " time(fs)    rt(s) esur&
           &     E_e(eV)    T_ph(eV)    U_ph(eV)     E_ph(eV)   E_tot(eV)" 
-          write(stdout,"(F11.2,F11.2,I5,5(1X,F11.4))") 0.00,0.00,&
+          write(stdout,"(F9.2,F9.2,I5,5(1X,F11.4))") 0.00,0.00,&
           iesurface,e_e(iesurface)*ryd2eV,&
           SUM_phK*ryd2eV,SUM_phU*ryd2eV,SUM_phE*ryd2eV,(E_e(iesurface)+SUM_phE)*ryd2eV     
         else