delete some not used section

xh125 · Sep 27, 2021 · b2f9b5f · b2f9b5f
1 parent 6c7933e
commit b2f9b5f
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Showing 5 changed files with 33 additions and 32 deletions.
diff --git a/src_complex/dynamics.f90 b/src_complex/dynamics.f90
@@ -1,8 +1,8 @@
 module dynamics
   use kinds,only     : dp,dpc
   use constants,only : cone,czero
-  use parameters,only : temp
-  use epwcom,only         : kqmap_sub
+  use parameters,only: temp
+  use epwcom,only    : kqmap_sub
 
   implicit none
 
@@ -27,12 +27,11 @@ subroutine set_gamma(nmodes,nq,gamma,ld_fric,wf,ld_gamma)
 
   end subroutine
 
-  subroutine get_dEa_dQ(nmodes,nq,nband,nk,P_nk,gmnvkq,lit_gmnvkq,isurface,dEa_dQ)
+  subroutine get_dEa_dQ(nmodes,nq,nband,nk,P_nk,gmnvkq,isurface,dEa_dQ)
     use elph2,only : iminusq_sub
     implicit none
     integer,intent(in) :: nmodes,nq,nband,nk
     integer,intent(in) :: isurface
-    real(kind=dp),intent(in)      :: lit_gmnvkq
     complex(kind=dpc),intent(in)  :: P_nk(nband,nk,nband*nk)
     complex(kind=dpc),intent(in)  :: gmnvkq(nband,nband,nmodes,nk,nq)
     complex(kind=dpc),intent(out) :: dEa_dQ(nmodes,nq)
@@ -138,7 +137,7 @@ subroutine rk4_nuclei(nmodes,nq,dEa_dQ,ld_gamma,wf,xx,vv,tt)
   ! ref : 1 J. Qiu, X. Bai, and L. Wang, The Journal of Physical Chemistry Letters 9 (2018) 4319.
   ! ref : "<Phonons Theory and Experiments I Lattice Dynamics and Models of Interatomic Forces by Dr. Peter Brüesch (auth.) (z-lib.org).pdf>."
   subroutine derivs_nuclei(nmodes,nq,dEa_dQ,wf,ld_gamma,xx,vv,dx,dv)
-    use elph2,only : iminusq
+    use elph2,only : iminusq_sub
     implicit none
     integer,intent(in) :: nmodes,nq
     complex(kind=dpc),intent(in) :: dEa_dQ(nmodes,nq)
@@ -272,7 +271,7 @@ end subroutine get_dEa2_dQ2
   SUBROUTINE ADD_BATH_EFFECT(nmodes,nq,wf,ld_gamma,temp,dEa2_dQ2,TT,l_ph_quantum,XX,VV)
     use kinds,only : dp,dpc
     use parameters,only : lit_ephonon,eps_acustic
-    use elph2,only :  iminusq
+    use elph2,only :  iminusq_sub
     use randoms,only : GAUSSIAN_RANDOM_NUMBER_FAST
     use constants,only : KB=>K_B_Ryd,sqrt3,sqrt5,sqrt7,ryd2mev,cone,ci,tpi
     implicit none
@@ -333,16 +332,16 @@ SUBROUTINE ADD_BATH_EFFECT(nmodes,nq,wf,ld_gamma,temp,dEa2_dQ2,TT,l_ph_quantum,X
   ENDSUBROUTINE  
 
 
-  subroutine pre_md(nmodes,nqtotf,wf,ld_gamma,temp,phQ,phP,l_ph_quantum,pre_dt)
+  subroutine pre_md(nmodes,nq,wf,ld_gamma,temp,phQ,phP,l_ph_quantum,pre_dt)
     use surfacecom,only : dEa_dQ,dEa2_dQ2,pre_nstep
     use constants,only  : ry_to_fs,ryd2eV
     use io,only : stdout
     implicit none
-    integer ,intent(in) :: nmodes,nqtotf
+    integer ,intent(in) :: nmodes,nq
     real(kind=dp),intent(in) :: pre_dt,temp
     logical,intent(in) :: l_ph_quantum
-    real(kind=dp),intent(in) :: wf(nmodes,nqtotf),ld_gamma(nmodes,nqtotf)
-    complex(kind=dpc),intent(inout) :: phQ(nmodes,nqtotf),phP(nmodes,nqtotf)
+    real(kind=dp),intent(in) :: wf(nmodes,nq),ld_gamma(nmodes,nq)
+    complex(kind=dpc),intent(inout) :: phQ(nmodes,nq),phP(nmodes,nq)
 
 
     integer :: istep
@@ -352,8 +351,8 @@ subroutine pre_md(nmodes,nqtotf,wf,ld_gamma,temp,phQ,phP,l_ph_quantum,pre_dt)
     dEa_dQ = 0.0
     dEa2_dQ2 = 0.0
     do istep=1,pre_nstep
-      call rk4_nuclei(nmodes,nqtotf,dEa_dQ,ld_gamma,wf,phQ,phP,pre_dt)
-      call add_bath_effect(nmodes,nqtotf,wf,ld_gamma,temp,dEa2_dQ2,pre_dt,l_ph_quantum,phQ,phP)
+      call rk4_nuclei(nmodes,nq,dEa_dQ,ld_gamma,wf,phQ,phP,pre_dt)
+      call add_bath_effect(nmodes,nq,wf,ld_gamma,temp,dEa2_dQ2,pre_dt,l_ph_quantum,phQ,phP)
     enddo
 
     time = pre_nstep*pre_dt*ry_to_fs

diff --git a/src_complex/hamiltonian.f90 b/src_complex/hamiltonian.f90
@@ -1,14 +1,14 @@
 module hamiltonian
   use kinds,only : dp,dpc
-	use io, only : msg,io_error,stdout
+	use io,   only : msg,io_error,stdout
 	use types
   use parameters
-  use elph2, only  : nbndfst,nk=>nktotf,epmatq,nq => nqtotf,wf
+  use elph2, only  : nbndfst,epmatq,wf
   use modes, only  : nmodes
   use readepw,only : E_nk
 	use constants,only : ryd2mev,cone,czero
   use surfacecom,only: lelecsh,lholesh,ieband_min,ieband_max,&
-                       ihband_min,ihband_max,nk_sub,nq_sub
+                       ihband_min,ihband_max,nq_sub
 	use memory_report,only : MB,GB,complex_size, real_size,int_size,ram,print_memory  
 
   implicit none
@@ -27,17 +27,17 @@ module hamiltonian
 	integer :: ngfre_e,ngfre_h
 
   !平衡位置哈密顿量，电声耦合项，总的H和临时H
-  real(kind=dp),allocatable :: E_e(:),E0_e(:),E_h(:),E0_h(:)
+  real(kind=dp),allocatable    :: E_e(:),E0_e(:),E_h(:),E0_h(:)
   complex(kind=dp),allocatable :: P_e(:,:),P_e_nk(:,:,:),P0_e(:,:),P0_e_nk(:,:,:),&
                                   P_h(:,:),P_h_nk(:,:,:),P0_h(:,:),P0_h_nk(:,:,:)
   !哈密顿量的本征值与本征矢   
   integer :: ierr
   contains
 
-  subroutine allocate_hamiltonian(lelecsh,lholesh,ieband_min,ieband_max,ihband_min,ihband_max)
+  subroutine allocate_hamiltonian(lelecsh,lholesh,nk_sub,ieband_min,ieband_max,ihband_min,ihband_max)
     implicit none
     logical,intent(in) :: lelecsh,lholesh
-    integer,intent(in) :: ieband_min,ieband_max,ihband_min,ihband_max
+    integer,intent(in) :: nk_sub,ieband_min,ieband_max,ihband_min,ihband_max
     if(lelecsh) then
       neband = ieband_max - ieband_min + 1
       nefre   = neband * nk_sub
@@ -131,10 +131,10 @@ subroutine allocate_hamiltonian(lelecsh,lholesh,ieband_min,ieband_max,ihband_min
 
   end subroutine allocate_hamiltonian
 
-  subroutine set_H0_nk(nk,nk_sub,indexk,nq_sub,indexq,ibandmin,ibandmax,Enk,H0_nk,gmnvkq_eh)
+  subroutine set_H0_nk(nk_sub,indexk,nq_sub,indexq,ibandmin,ibandmax,Enk,H0_nk,gmnvkq_eh)
     use elph2, only : etf_sub,gmnvkq
     implicit none
-    integer , intent(in) :: nk,nk_sub,nq_sub
+    integer , intent(in) :: nk_sub,nq_sub
     integer , intent(in) :: indexk(nk_sub),indexq(nq_sub),ibandmin,ibandmax
     real(kind=dp), intent(out) :: Enk(ibandmax-ibandmin+1,nk_sub)
 		complex(kind=dp), intent(out) :: H0_nk(ibandmax-ibandmin+1,nk_sub,ibandmax-ibandmin+1,nk_sub)

diff --git a/src_complex/initialsh.f90 b/src_complex/initialsh.f90
@@ -83,10 +83,10 @@ end subroutine set_subband
   subroutine init_eh_KSstat(lelecsh,lholesh,llaser,nkf,init_ik,init_eband,init_hband,e_en,h_en)
     use parameters,only : init_ikx,init_iky,init_ikz,init_kx,init_ky,init_kz
     use epwcom,only : nkf1,nkf2,nkf3
-    use readepw,only : etf,icbm,xkf
-    use surfacecom,only : ieband_min,ieband_max,ihband_min,ihband_max,c_e_nk,c_h_nk,&
+    use readepw,only : icbm,xkf
+    use surfacecom,only : ieband_min,ieband_max,ihband_min,ihband_max,&
                           indexk
-    use elph2,only  : vmef,ibndmin,ibndmax,nbndfst,etf_sub !vmef(3,nbndsub,nbndsub,nkf)
+    use elph2,only  : etf_sub !vmef(3,nbndsub,nbndsub,nkf)
     use getwcvk,only: W_cvk !(W_cvk(icbm:ieband_max,ihband_min:ivbm,nkf)
     use constants,only :ryd2eV
     use io,only : stdout

diff --git a/src_complex/lvcsh.f90 b/src_complex/lvcsh.f90
@@ -118,23 +118,24 @@ program lvcsh
   call set_subband(lelecsh,lholesh,ieband_min,ieband_max,ihband_min,ihband_max)
   !get ieband_min,ieband_max,ihband_min,ihband_max
   call set_subkspace(lelecsh,lholesh,llaser,w_laser,nk_sub)
+  ! get nk_sub and indexk(nk_sub), etf_sub(:,nk_sub)
   call set_subqspace(nk_sub,indexk,nqtotf,nq_sub)
+  ! get nq_sub and indexq(nq_sub) wf_sub(nmodes,nq_sub) iminusq_sub(nq_sub) kqmap_sub(nk_sub,nq_sub)
 
 
-
-  call allocate_hamiltonian(lelecsh,lholesh,ieband_min,ieband_max,ihband_min,ihband_max)
+  call allocate_hamiltonian(lelecsh,lholesh,nk_sub,ieband_min,ieband_max,ihband_min,ihband_max)
 
   if(lelecsh) then
-    call set_H0_nk(nktotf,nk_sub,indexk,nq_sub,indexq,ieband_min,ieband_max,Enk_e,H0_e_nk,gmnvkq_e)
-    !set H0_e_nk and gmnvkq_e
+    call set_H0_nk(nk_sub,indexk,nq_sub,indexq,ieband_min,ieband_max,Enk_e,H0_e_nk,gmnvkq_e)
+    !set Enk_e(nband,nk_sub) H0_e_nk and gmnvkq_e
     if(nefre_sh == 0 .or. nefre_sh > nefre) nefre_sh = nefre
   endif
 
   if(lholesh) then
-    call set_H0_nk(nktotf,nk_sub,indexk,nq_sub,indexq,ihband_min,ihband_max,Enk_h,H0_h_nk,gmnvkq_h)
+    call set_H0_nk(nk_sub,indexk,nq_sub,indexq,ihband_min,ihband_max,Enk_h,H0_h_nk,gmnvkq_h)
     H0_h_nk  = -1.0 * H0_h_nk
     gmnvkq_h = -1.0 * gmnvkq_h    
-    !set H0_h_nk and gmnvkq_h  
+    !set Enk_h(nband,nk_sub) H0_h_nk and gmnvkq_h(:::,nk_sub,nq_sub)  
     if(nhfre_sh == 0 .or. nhfre_sh > nhfre) nhfre_sh = nhfre
   endif
 
@@ -232,11 +233,11 @@ program lvcsh
           !dEa_dQ in time t0
           if(l_dEa_dQ) then
             if(lelecsh) then
-              call get_dEa_dQ(nmodes,nq_sub,neband,nk_sub,P0_e_nk,gmnvkq_e,lit_gmnvkq,iesurface,dEa_dQ_e)
+              call get_dEa_dQ(nmodes,nq_sub,neband,nk_sub,P0_e_nk,gmnvkq_e,iesurface,dEa_dQ_e)
               dEa_dQ = dEa_dQ + dEa_dQ_e
             endif
             if(lholesh) then
-              call get_dEa_dQ(nmodes,nq_sub,nhband,nk_sub,P0_h_nk,gmnvkq_h,lit_gmnvkq,ihsurface,dEa_dQ_h)
+              call get_dEa_dQ(nmodes,nq_sub,nhband,nk_sub,P0_h_nk,gmnvkq_h,ihsurface,dEa_dQ_h)
               dEa_dQ = dEa_dQ + dEa_dQ_h
             endif
           endif

diff --git a/src_complex/saveinf.f90 b/src_complex/saveinf.f90
@@ -3,7 +3,7 @@ module saveinf
   use surfacecom,only : dt,nstep,temp,nqv,l_ph_quantum,eps_acustic,indexk,indexq
   use io,only : io_file_unit,open_file,close_file,stdout
   use constants,only : ry_to_fs,maxlen,RYTOEV,ryd2meV,K_B_Ryd
-  use elph2,only : wf,xqf,wf_sub
+  use elph2,only : wf_sub
   use parameters,only : outdir
   implicit none
   integer :: iaver,isnap,ifre,iq,imode,inode,icore
@@ -505,6 +505,7 @@ end subroutine plot_phU
 
 
   subroutine plot_ph_temp(nmodes,nq,nsnap,phKsit,phUsit)
+    use elph2,only : xqf
     implicit none
     integer , intent(in) :: nmodes,nq,nsnap
     real(kind=dp),intent(in) :: phKsit(nmodes,nq,0:nsnap),phUsit(nmodes,nq,0:nsnap)