From 6b92a6bdba26aae624dac4e6a8c7eaabd853e4d5 Mon Sep 17 00:00:00 2001
From: Eric Bylaska <bylaska@gmail.com>
Date: Fri, 23 Jun 2023 18:32:53 -0700
Subject: [PATCH] Checking in psp library changes...EJB

---
 src/nwpw/nwpwlib/control/control.F  | 21 +++++++++++++++++++++
 src/nwpw/nwpwlib/control/control.fh |  6 ++++--
 src/nwpw/pspw/cpsd/inner_loop.F     | 12 +++++++++---
 src/nwpw/pspw/cpsd/psi_lmbda_paw.f  |  9 +++++++--
 4 files changed, 41 insertions(+), 7 deletions(-)

diff --git a/src/nwpw/nwpwlib/control/control.F b/src/nwpw/nwpwlib/control/control.F
index ca16830bfe..b790ba62df 100644
--- a/src/nwpw/nwpwlib/control/control.F
+++ b/src/nwpw/nwpwlib/control/control.F
@@ -1280,6 +1280,12 @@ c         return
      >      'nwpw:gram-schmidt',mt_log,1,gram_schmidt))
      >  gram_schmidt = .false.
 
+*     **** set gram_schmidt2 ***
+      gram_schmidt2 = .false.
+      if (.not.btdb_get(rtdb,
+     >      'nwpw:gram-schmidt2',mt_log,1,gram_schmidt2))
+     >  gram_schmidt2 = .false.
+
 *     **** set translation ***
       translation = control_allow_translation()
       dof_translation = translation
@@ -4532,6 +4538,21 @@ c      end if
       return
       end
 
+*     ***************************
+*     *                         *
+*     *  control_gram_schmidt2  *
+*     *                         *
+*     ***************************
+      logical function control_gram_schmidt2()
+      implicit none
+
+#include "control.fh"
+
+      control_gram_schmidt2=gram_schmidt2
+      return
+      end
+
+
 
 *     ***************************
 *     *                         *
diff --git a/src/nwpw/nwpwlib/control/control.fh b/src/nwpw/nwpwlib/control/control.fh
index f5da40dd87..7169b4caea 100644
--- a/src/nwpw/nwpwlib/control/control.fh
+++ b/src/nwpw/nwpwlib/control/control.fh
@@ -26,7 +26,8 @@
       integer     code,gga,fmm_lmax,fmm_lr
       integer	  ispin,multiplicity
       integer     est_finish_time,est_step_time
-      logical     move,frac_coord,SA,fei,fei_quench,gram_schmidt
+      logical     move,frac_coord,SA,fei,fei_quench
+      logical     gram_schmidt,gram_schmidt2
       logical     rotation,translation,dof_rotation,dof_translation
       logical     balance,spin_orbit,dipole_motion
       logical     two_comp_ppot,frozen,pio,fast_erf,fmm,smooth_cutoff
@@ -52,7 +53,8 @@
      >                         ks_algorithm,minimizer,
      >                         symm_number,
      >                         move,frac_coord,SA,fei,fei_quench,
-     >                         gram_schmidt,rotation,translation,
+     >                         gram_schmidt,gram_schmidt2,
+     >                         rotation,translation,
      >                         dof_rotation,dof_translation,
      >                         balance,spin_orbit,dipole_motion,
      >                         two_comp_ppot,frozen,pio,fast_erf,
diff --git a/src/nwpw/pspw/cpsd/inner_loop.F b/src/nwpw/pspw/cpsd/inner_loop.F
index 94fe4fd3b0..961e9f11f5 100644
--- a/src/nwpw/pspw/cpsd/inner_loop.F
+++ b/src/nwpw/pspw/cpsd/inner_loop.F
@@ -94,8 +94,8 @@ c     real*8     fion(3,natmx)
       integer nion1
 
 *     ***** external functions ****
-      logical  control_gram_schmidt
-      external control_gram_schmidt
+      logical  control_gram_schmidt,control_gram_schmidt2
+      external control_gram_schmidt,control_gram_schmidt2
       logical  control_move,psp_semicore,psp_pawexist,control_Fei
       logical  pspw_SIC,pspw_SIC_relaxed
       logical  pspw_HFX,pspw_HFX_relaxed
@@ -663,8 +663,14 @@ c          call Pack_cc_Sum(1,psi2(1,n),psi1(1,n),psi2(1,n))
         if (psp_pawexist()) then
            call psp_overlap_S(ispin,ne,psi1,psi_r)
            if (move) call phafac2()
+
            if (control_gram_schmidt()) then
-              call Dneall_f_Sortho(ms,psi2,psi_r,npack1)
+              if (control_gram_schmidt2()) then
+                 call Dneall_f_GramSchmidt(ms,psi2,npack1)
+              else
+                 call Dneall_f_Sortho(ms,psi2,psi_r,npack1)
+              end if
+
            else
               call psi_lmbda_paw(ispin,ne,nemax,npack1,psi_r,psi2,
      >                           dte,
diff --git a/src/nwpw/pspw/cpsd/psi_lmbda_paw.f b/src/nwpw/pspw/cpsd/psi_lmbda_paw.f
index 29922a5afd..d08a7f4a6c 100644
--- a/src/nwpw/pspw/cpsd/psi_lmbda_paw.f
+++ b/src/nwpw/pspw/cpsd/psi_lmbda_paw.f
@@ -30,6 +30,8 @@ c $Id: psi_lmbda_paw.f 21177 2011-10-10 17:09:43Z bylaska $
       integer st1,st2
       integer A,B,C,U,D,Ba,Bs,fnm
       integer i,j
+      logical  control_gram_schmidt2
+      external control_gram_schmidt2
 
       call nwpw_timing_start(3)
 
@@ -100,8 +102,11 @@ c        end if
             write(*,*) '        +Try using a smaller time step'
             write(*,*) '        +Gram-Schmidt being performed, spin:',ms
           end if
-          call Dneall_f_GramSchmidt(ms,psi2,npack1)
-c           call Dneall_f_Sortho(ms,psi2,psi1,npack1)
+          if (control_gram_schmidt2() then
+             call Dneall_f_GramSchmidt(ms,psi2,npack1)
+          else
+             call Dneall_f_Sortho(ms,psi2,psi1,npack1)
+          end if
 
           ierr = 1
         else