From 6ec303d600682bdf7c99dce5ee77c8df009fdb0d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 6 Dec 2022 11:54:14 -0800
Subject: [PATCH]  cleanup to address
 https://github.com/nwchemgit/nwchem/issues/698

---
 src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F |  4 +++-
 src/nwdft/lr_tddft_grad/tddft_grad_solve.F     | 16 ++++++++++++++--
 2 files changed, 17 insertions(+), 3 deletions(-)

diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F
index b43f014203..05ed99eaf6 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F
@@ -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)
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_solve.F b/src/nwdft/lr_tddft_grad/tddft_grad_solve.F
index 9313f66715..9e0434b880 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_solve.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_solve.F
@@ -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,