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some enhancements and cleanup

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This commit is contained in:
Sean Fischer 2016-03-23 21:22:20 +00:00
parent 6f6e16d938
commit eef6d39d43
5 changed files with 25 additions and 15 deletions
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10
src/qmd/qmd_coup.F
View file

@ -275,15 +275,11 @@ c CI^{J}_{jb}(t),j=>occ, b=>vir
cilo2(2)=1; cihi2(2)=nvir(ispin)
c
c S_{jb}(t-dt,t)=S_{bj}(t,t-dt), j=>occ, b=>vir
cc ga_ddot check dimensions before transpose,
cc so don't transpose indices
molo2(1)=nocc(ispin)+1; mohi2(1)=nmo(ispin)
molo2(2)=1; mohi2(2)=nocc(ispin)
c
scr_co=nga_ddot_patch(g_cix2(ispin),'n',cilo2,cihi2,
$ g_mo(ispin),'t',molo2,mohi2)
c
c if (.not.tda) scr_co=scr_co/dsqrt(en(jstate+1)-en(1))
c
coup(1,jstate+1)=coup(1,jstate+1)+scr_co
c
@ -298,8 +294,6 @@ c S_{jb}(t,t-dt), j=>occ, b=>vir
c
scr_co=nga_ddot_patch(g_cix2(ispin),'n',cilo1,cihi1,
$ g_mo(ispin),'n',molo1,mohi1)
c
c if (.not.tda) scr_co=scr_co/dsqrt(en(jstate+1)-en(1))
c
coup(1,jstate+1)=coup(1,jstate+1)-scr_co
c
@ -513,9 +507,9 @@ c
do jstate=1,nstates
do istate=1,nstates
if (istate.ne.jstate) then
write(*,'((f14.8),$)') coup(jstate,istate)
write(*,'((es16.8),$)') coup(jstate,istate)
else
write(*,'((f14.8),$)') en(jstate)
write(*,'((es16.8),$)') en(jstate)
end if
end do
write(*,*)

2
src/qmd/qmd_driver.F
View file

@ -190,7 +190,7 @@ c ***Forces DFT/TDDFT calculation***
& l_en_p,k_en_p,l_so,k_so,l_sv,k_sv,state,
& state_p,nstates,dt_elec,nroots,ipol,
& nocc,nmo,ks_spin,do_tdks,tda,deco)
if (mod(dt_nucl*1.d8,dt_elec*1.d8).gt.1.d-8)
if (mod(int(dt_nucl*1.d8),int(dt_elec*1.d8)).gt.0)
& call errquit(pname//'dt_nucl and dt_elec not compatible',0,
& INPUT_ERR)
end if

12
src/qmd/qmd_elec_prop.F
View file

@ -147,6 +147,18 @@ CCC end do
PE=en2(curr_state)
end if
end if
c
c Check if energy of current state is lower than the energy
c of state below it or higher than state above it
c (i.e. negative excitation energy)
if (curr_state.gt.1) then
if (en2(curr_state).lt.en2(curr_state-1))
$ curr_state=curr_state-1
end if
if (curr_state.lt.nstates) then
if (en2(curr_state).gt.en2(curr_state+1))
$ curr_state=curr_state+1
end if
c
coup1(:,:)=coup2(:,:)
en1(:)=en2(:)

14
src/qmd/qmd_namd_init.F
View file

@ -94,7 +94,10 @@ c
write(LuOut,*)
write(LuOut,110) "Elec. time step:", dt_elec
write(LuOut,120) "Number of states:", nstates
write(LuOut,120) "Initial state:", state
c For input/output state runs 0:nstates-1
c Inside code states runs 1:nstates
write(LuOut,120) "Initial state:", state-1
write(LuOut,130) "Decoherence:", deco
end if
c
if (do_tdks) then
@ -104,11 +107,11 @@ c 1=alpha,2=beta
if ((ks_spin.gt.2).or.(ks_spin.lt.1))
$ call errquit(pname//'invalid spin specified ',0,RTDB_ERR)
if (ga_nodeid().eq.0) then
write(LuOut,130) "Will do TDKS"
write(LuOut,140) "Will do TDKS"
if (ks_spin.eq.1) then
write(LuOut,130) "TDKS spin channel: alpha"
write(LuOut,140) "TDKS spin channel: alpha"
else
write(LuOut,130) "TDKS spin channel: beta"
write(LuOut,140) "TDKS spin channel: beta"
end if
end if
c
@ -213,7 +216,8 @@ c
c
110 format(A25,F20.4)
120 format(A25,I20)
130 format(A25)
130 format(A25,L20)
140 format(A25)
c
return
end

2
src/qmd/qmd_namd_input.F
View file

@ -104,7 +104,7 @@ c Initial state
1 'default value of 1 will be used'
state=1
end if
c we have input and output set up so state runs from 0 to nstates-1
c For input/output state runs from 0 to nstates-1
c inside the code state runs from 1 to nstates
state=state+1
if (.not.rtdb_put(rtdb,'qmd:init_state',mt_int,1,state))