This commit is contained in:
edoapra 2022-12-06 11:54:14 -08:00
parent ff1c7f9739
commit 6ec303d600
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GPG key ID: 48E12DA1EDE9E1B0
2 changed files with 17 additions and 3 deletions

View file

@ -141,7 +141,7 @@ c
parameter (oskel=.false.)
double precision Exc(2) ! Exchange-correlation energy
c
logical tdaloc
logical tdaloc, tdaloc_rtdb
logical doitw,doitz
logical doitxpy1,doitxpy2
logical doitxmy1,doitxmy2
@ -769,6 +769,8 @@ c the global one.
tdaloc = .false. ! For TDDFT (pure) calculations
endif
endif
if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb))
+ tdaloc=tdaloc_rtdb
call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_x,g_apbx,g_ambx,
+ nao,ipol,tol2e,tdaloc,oskel,kfac,lhashf,otriplet,nroots,iwhich,
+ lhascd)

View file

@ -60,7 +60,6 @@ c
c
logical odiff,oprint
parameter (odiff=.true.)
parameter (oprint=.true.)
c
c Input:
c
@ -124,9 +123,12 @@ c
logical oroot
c
character*32 pname
logical tdaloc
logical tdaloc, tdaloc_rtdb
logical oprint_debug
c
pname= "tddft_grad_solve: "
oprint=util_print('tddft_grad_solve',print_medium)
oprint_debug=util_print('tddft_grad_solvecphf',print_debug)
c
c Initialize the common block for tddft_grad_solve_product and
c tddft_grad_solve_precond
@ -153,6 +155,8 @@ c
tdaloc = .false. ! For TDDFT calculations
endif
endif
if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb))
+ tdaloc=tdaloc_rtdb
c End test
tdg_tol2e = tol2e
tdg_kfac = kfac
@ -224,6 +228,14 @@ c
call ga_copy(g_b,g_x)
call tddft_grad_solve_precond(g_x,0.0d0)
endif
if(oprint_debug) then
if(oroot) write(luout,*) ' LHS'
call util_flush(luout)
call ga_print(g_x)
if(oroot) write(luout,*) ' RHS'
call util_flush(luout)
call ga_print(g_b)
endif
c
call ga_lkain(rtdb,g_x,g_b,tddft_grad_solve_product,
+ tddft_grad_solve_precond,solve_thresh,