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@jeffhammond
jeffhammond committed Oct 23, 2024
1 parent d7960d3 commit a703fde
Showing 1 changed file with 45 additions and 144 deletions.
189 changes: 45 additions & 144 deletions src/tce/tce_energy.F
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Original file line number Diff line number Diff line change
Expand Up @@ -2041,7 +2041,8 @@ logical function tce_energy(rtdb,excitedfragment)
c Tsources
c for UCC(4) model='ccsdt'
c
if(intorb.and.((model.eq.'ccsdt').or.(model.eq.'ccsdtq'))) then
if(intorb.and.((model.eq.'ccsdt').or.(model.eq.'ccsdtq').or.
& (model.eq.'cc3'))) then
if(nodezero) then
write(6,*)'IN MAPPING 1 for UCC(4),CCSDT,CCSDTQ'
call util_flush(6)
Expand Down Expand Up @@ -3718,7 +3719,7 @@ logical function tce_energy(rtdb,excitedfragment)
call errquit('tce_energy: maxiter exceeded',iter,CALC_ERR)
104 continue
endif
if (model.eq.'ccsdt') then
if ((model.eq.'ccsdt').or.(model.eq.'cc3')) then
#if !defined(CCSDT)
CALL ERRQUIT('CCSDT not compiled (tce_energy.F)',0,CAPMIS_ERR)
#else
Expand All @@ -3737,11 +3738,17 @@ logical function tce_energy(rtdb,excitedfragment)
do iter=1,maxiter
cpu=-util_cpusec()
wall=-util_wallsec()
if(.not.ucc4) then
if (nodezero.and.(iter.eq.1)) write(LuOut,9050) "CCSDT"
else !ucc4
if (nodezero.and.(iter.eq.1)) write(LuOut,9050) "UCC4"
endif
if (nodezero.and.(iter.eq.1)) then
if(.not.ucc4) then
if (model.eq.'cc3') then
write(LuOut,9050) "CC3"
else
write(LuOut,9050) "CCSDT"
end if
else !ucc4
write(LuOut,9050) "UCC4"
end if
end if
c
if(ucc4) then
if(nodezero) then
Expand All @@ -3756,20 +3763,23 @@ logical function tce_energy(rtdb,excitedfragment)
call t2_2_y2(d_t2,d_lambda2,k_t2_offset,k_l2_offset)
endif
c
if(.not.ucc4) then
! ccsd_e and ccsdt_e are equivalent
if (.not.MA_PUSH_GET(mt_dbl,size_t1,'t1_local',
1 l_t1_local,k_t1_local))
1 call errquit('ccsd_energy_loc: t1_local',1,MA_ERR)
call ma_zero(dbl_mb(k_t1_local),size_t1)
call get_block(d_t1,dbl_mb(k_t1_local),size_t1,0)
call tce_filename('e',filename)
call createfile(filename,d_e,size_e)
call ccsd_e(d_f1,d_e,k_t1_local,d_t2,d_v2,
1 k_f1_offset,k_e_offset,
2 k_t1_offset,k_t2_offset,k_v2_offset)
if(.not.MA_POP_STACK(l_t1_local))
& call errquit('ccsd_energy_loc: l_t1_local',2,MA_ERR)
if(.not.ucc4) then
! ccsd_e and ccsdt_e are equivalent
! if (.not.MA_PUSH_GET(mt_dbl,size_t1,'t1_local',
! 1 l_t1_local,k_t1_local))
! 1 call errquit('tce_energy: t1_local',1,MA_ERR)
! call ma_zero(dbl_mb(k_t1_local),size_t1)
! call get_block(d_t1,dbl_mb(k_t1_local),size_t1,0)
! call ccsd_e(d_f1,d_e,dbl_mb(k_t1_local),d_t2,d_v2,
! 1 k_f1_offset,k_e_offset,
! 2 k_t1_offset,k_t2_offset,k_v2_offset)
call ccsdt_e(d_f1,d_e,d_t1,d_t2,d_v2,
1 k_f1_offset,k_e_offset,
2 k_t1_offset,k_t2_offset,k_v2_offset)
! if(.not.MA_POP_STACK(l_t1_local))
! & call errquit('tce_energy: l_t1_local',2,MA_ERR)
else ! ucc4
if(nodezero) then
write(6,*)'UCC4 energy'
Expand Down Expand Up @@ -3820,9 +3830,15 @@ logical function tce_energy(rtdb,excitedfragment)
call tce_filename('r3',filename)
call createfile(filename,d_r3,size_t3)
if(.not.ucc4) then
call ccsdt_t3(d_f1,d_r3,d_t1,d_t2,d_t3,d_v2,
if (model.eq.'cc3') then
call cc3_t3(d_f1,d_r3,d_t1,d_t2,d_t3,d_v2,
1 k_f1_offset,k_t3_offset,k_t1_offset,
2 k_t2_offset,k_t3_offset,k_v2_offset)
else
call ccsdt_t3(d_f1,d_r3,d_t1,d_t2,d_t3,d_v2,
1 k_f1_offset,k_t3_offset,k_t1_offset,
2 k_t2_offset,k_t3_offset,k_v2_offset)
endif
else ! ucc4
if(nodezero) then
write(6,*)'UCC4 triples'
Expand All @@ -3843,9 +3859,15 @@ logical function tce_energy(rtdb,excitedfragment)
if (residual .lt. thresh) then
if (nodezero) then
if(.not.ucc4) then
write(LuOut,9060)
write(LuOut,9070) "CCSDT",corr
write(LuOut,9080) "CCSDT",ref + corr
if (model.eq.'cc3') then
write(LuOut,9060)
write(LuOut,9070) "CC3",corr
write(LuOut,9080) "CC3",ref + corr
else
write(LuOut,9060)
write(LuOut,9070) "CCSDT",corr
write(LuOut,9080) "CCSDT",ref + corr
end if
else
write(LuOut,9060)
write(LuOut,9070) "UCC(4)",corr
Expand Down Expand Up @@ -6153,127 +6175,6 @@ logical function tce_energy(rtdb,excitedfragment)
enddo
call errquit('tce_energy: maxiter exceeded',iter,CALC_ERR)
endif
if (model.eq.'cc3') then
! -------------
! CC3 right
! -------------
call tce_diis_init()
do iter=1,maxiter
cpu=-util_cpusec()
wall=-util_wallsec()
if (nodezero.and.(iter.eq.1)) write(LuOut,9050) "CC3"
call tce_filename('e',filename)
call createfile(filename,d_e,size_e)
call ccsdt_e(d_f1,d_e,d_t1,d_t2,d_v2,
1 k_f1_offset,k_e_offset,
2 k_t1_offset,k_t2_offset,k_v2_offset)
call reconcilefile(d_e,size_e)
call tce_filename('r1',filename)
call createfile(filename,d_r1,size_t1)
call ccsdt_t1(d_e,d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
1 k_e_offset,k_f1_offset,k_t1_offset,k_t1_offset,
2 k_t2_offset,k_t3_offset,k_v2_offset)
call reconcilefile(d_r1,size_t1)
call tce_filename('r2',filename)
call createfile(filename,d_r2,size_t2)
call ccsdt_t2(d_e,d_f1,d_r2,d_t1,d_t2,d_t3,d_v2,
1 k_e_offset,k_f1_offset,k_t2_offset,k_t1_offset,
2 k_t2_offset,k_t3_offset,k_v2_offset)
call reconcilefile(d_r2,size_t2)
call tce_filename('r3',filename)
call createfile(filename,d_r3,size_t3)
call cc3_t3(d_e,d_f1,d_r3,d_t1,d_t2,d_t3,d_v2,
1 k_e_offset,k_f1_offset,k_t3_offset,k_t1_offset,
2 k_t2_offset,k_t3_offset,k_v2_offset)
call reconcilefile(d_r3,size_t3)
call tce_residual_t1(d_r1,k_t1_offset,r1)
call tce_residual_t2(d_r2,k_t2_offset,r2)
call tce_residual_t3(d_r3,k_t3_offset,r3)
residual = max(r1,r2,r3)
call get_block(d_e,corr,1,0)
cpu=cpu+util_cpusec()
wall=wall+util_wallsec()
if (nodezero) write(LuOut,9100) iter,residual,corr,cpu,wall
if (residual .lt. thresh) then
if (nodezero) then
write(LuOut,9060)
write(LuOut,9070) "CC3",corr
write(LuOut,9080) "CC3",ref + corr
endif
call deletefile(d_r3)
call deletefile(d_r2)
call deletefile(d_r1)
call deletefile(d_e)
if (ampnorms) then
call tce_residual_t1(d_t1,k_t1_offset,r1)
call tce_residual_t2(d_t2,k_t2_offset,r2)
call tce_residual_t3(d_t3,k_t3_offset,r3)
if (nodezero) then
write(LuOut,9082) "T singles",r1
write(LuOut,9082) "T doubles",r2
write(LuOut,9082) "T triples",r3
endif
endif
call tce_print_x1(d_t1,k_t1_offset,printtol,irrep_t)
call tce_print_x2(d_t2,k_t2_offset,printtol,irrep_t)
call tce_diis_tidy()
if (save_t(1)) then
if(nodezero) then
write(LuOut,*) 'Saving T1 now...'
endif
call x1_restart_save(d_t1,k_t1_offset,size_t1,0,
1 handle_t1,irrep_t)
endif
if (save_t(2)) then
if(nodezero) then
write(LuOut,*) 'Saving T2 now...'
endif
call x2_restart_save(d_t2,k_t2_offset,size_t2,0,
1 handle_t2,irrep_t)
endif
if (save_t(3)) then
if(nodezero) then
write(LuOut,*) 'Saving T3 now...'
endif
call x3_restart_save(d_t3,k_t3_offset,size_t3,0,
1 handle_t3,irrep_t)
endif
goto 100
endif
if (save_t(1).and.(mod(iter,save_interval).eq.0)) then
if(nodezero) then
write(LuOut,*) 'Saving T1 now...'
endif
call x1_restart_save(d_t1,k_t1_offset,size_t1,0,
1 handle_t1,irrep_t)
endif
if (save_t(2).and.(mod(iter,save_interval).eq.0)) then
if(nodezero) then
write(LuOut,*) 'Saving T2 now...'
endif
call x2_restart_save(d_t2,k_t2_offset,size_t2,0,
1 handle_t2,irrep_t)
endif
if (save_t(3).and.(mod(iter,save_interval).eq.0)) then
if(nodezero) then
write(LuOut,*) 'Saving T3 now...'
endif
call x3_restart_save(d_t3,k_t3_offset,size_t3,0,
1 handle_t3,irrep_t)
endif
call tce_diis(.false.,iter,.true.,.true.,.true.,.false.,
1 d_r1,d_t1,k_t1_offset,size_t1,
2 d_r2,d_t2,k_t2_offset,size_t2,
3 d_r3,d_t3,k_t3_offset,size_t3,
4 dummy,dummy,dummy,dummy)
call deletefile(d_r3)
call deletefile(d_r2)
call deletefile(d_r1)
call deletefile(d_e)
if (nodezero) call util_flush(LuOut)
enddo
call errquit('tce_energy: maxiter exceeded',iter,CALC_ERR)
endif
if (model.eq.'cisdt') then
! -------------
! CISDT right
Expand Down

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