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calculate hopping probability
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@xh125
xh125 committed Aug 28, 2021
1 parent 9312c03 commit 04e4536
Showing 1 changed file with 27 additions and 62 deletions.
89 changes: 27 additions & 62 deletions src/surfacehopping.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -115,20 +115,20 @@ subroutine allocatesh(methodsh,lelecsh,lholesh,nmodes,nq)
wsit_e = 0.0d0
psit_e = 0.0d0

!if(methodsh == "SC-FSSH" .OR. methodsh == "CC-FSSH") then
allocate(cc0_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating cc0_e',1)
allocate(dc1_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc1_e',1)
allocate(dc2_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc2_e',1)
allocate(dc3_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc3_e',1)
allocate(dc4_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc4_e',1)
allocate(n_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating n_e',1)
!endif

allocate(cc0_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating cc0_e',1)
allocate(dc1_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc1_e',1)
allocate(dc2_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc2_e',1)
allocate(dc3_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc3_e',1)
allocate(dc4_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc4_e',1)
allocate(n_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating n_e',1)

allocate(w_e(nefre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating w_e',1)
Expand Down Expand Up @@ -190,20 +190,18 @@ subroutine allocatesh(methodsh,lelecsh,lholesh,nmodes,nq)
wsit_h = 0.0
psit_h = 0.0

!if(methodsh == "SC-FSSH" .OR. methodsh == "CC-FSSH") then
allocate(cc0_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating cc0_h',1)
allocate(dc1_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc1_h',1)
allocate(dc2_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc2_h',1)
allocate(dc3_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc3_h',1)
allocate(dc4_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc4_h',1)
allocate(n_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating n_h',1)
!endif
allocate(cc0_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating cc0_h',1)
allocate(dc1_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc1_h',1)
allocate(dc2_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc2_h',1)
allocate(dc3_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc3_h',1)
allocate(dc4_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating dc4_h',1)
allocate(n_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating n_h',1)

allocate(w_h(nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating w_h',1)
Expand All @@ -216,9 +214,7 @@ subroutine allocatesh(methodsh,lelecsh,lholesh,nmodes,nq)
if(ierr /=0) call errore('surfacehopping','Error allocating g1_h',1)

allocate(E0_h(1:nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating E0_h',1)
!allocate(E_h_(1:nhfre),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating E_h_',1)
if(ierr /=0) call errore('surfacehopping','Error allocating E0_h',1)

allocate(P0_h(nhfre,nhfre),stat=ierr,errmsg=msg)
if(ierr /=0) call errore('surfacehopping','Error allocating P0_h',1)
Expand All @@ -231,37 +227,6 @@ subroutine allocatesh(methodsh,lelecsh,lholesh,nmodes,nq)
endif
endif

!allocate(pes(0:nefre,1:nsnap,1:naver),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating pes',1)
!pes = 0.0
!allocate(inf(1:3,1:nsnap,1:naver),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating inf',1)
!inf = 0.0
!allocate(csit(nefre,nsnap),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating csit',1)
!csit = 0.0
!allocate(wsit(nefre,nsnap),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating wsit',1)
!wsit = 0.0
!allocate(psit(nefre,nsnap),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating psit',1)
!psit = 0.0
!allocate(xsit(nefre,nsnap),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating xsit',1)
!xsit = 0.0
!allocate(ksit(nefre,nsnap),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating ksit',1)
!ksit = 0.0
!allocate(msd(nsnap),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating msd',1)
!msd = 0.0
!allocate(ipr(nsnap),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating ipr',1)
!ipr = 0.0
!allocate(msds(nsnap,naver),stat=ierr,errmsg=msg)
!if(ierr /=0) call errore('surfacehopping','Error allocating csit',1)
!msds = 0.0


end subroutine allocatesh

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