From 953cf046168faa1985d4490fcb2087e9f74d908e Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Mon, 24 Feb 2020 13:38:49 -0600
Subject: [PATCH] separated psi_coef_min/max from abs_psi_coef_min/max

---
 src/determinants/determinants.irp.f         | 56 ++++++++++++++-------
 src/determinants/determinants_complex.irp.f | 24 ---------
 src/utils_complex/qp2-pbc-diff.txt          |  7 ---
 3 files changed, 39 insertions(+), 48 deletions(-)

diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f
index a159b48e..cccfb34f 100644
--- a/src/determinants/determinants.irp.f
+++ b/src/determinants/determinants.irp.f
@@ -424,24 +424,46 @@ end
 
  BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ]
 &BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ]
-&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ]
-&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ]
-   implicit none
-   BEGIN_DOC
-   ! Max and min values of the coefficients
-   END_DOC
-   integer                        :: i
-   do i=1,N_states
-     psi_coef_min(i) = minval(psi_coef(:,i))
-     psi_coef_max(i) = maxval(psi_coef(:,i))
-     abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) )
-     abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
-     call write_double(6,psi_coef_max(i), 'Max coef')
-     call write_double(6,psi_coef_min(i), 'Min coef')
-     call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
-     call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
-   enddo
+  implicit none
+  BEGIN_DOC
+  ! Max and min values of the coefficients
+  END_DOC
+  integer                        :: i
+  if (is_complex) then
+    print*,irp_here,' not implemented for complex'
+    stop -1
+  endif
+  do i=1,N_states
+    psi_coef_min(i) = minval(psi_coef(:,i))
+    psi_coef_max(i) = maxval(psi_coef(:,i))
+    call write_double(6,psi_coef_max(i), 'Max coef')
+    call write_double(6,psi_coef_min(i), 'Min coef')
+  enddo
+END_PROVIDER
 
+
+ BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ]
+&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ]
+  implicit none
+  BEGIN_DOC
+  ! Max and min magnitudes of the coefficients
+  END_DOC
+  integer                        :: i
+  if (is_complex) then
+    do i=1,N_states
+      abs_psi_coef_min(i) = minval( cdabs(psi_coef_complex(:,i)) )
+      abs_psi_coef_max(i) = maxval( cdabs(psi_coef_complex(:,i)) )
+      call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
+      call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
+    enddo
+  else
+    do i=1,N_states
+      abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) )
+      abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
+      call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
+      call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
+    enddo
+  endif
 END_PROVIDER
 
 
diff --git a/src/determinants/determinants_complex.irp.f b/src/determinants/determinants_complex.irp.f
index b7b13eff..76e4d9fc 100644
--- a/src/determinants/determinants_complex.irp.f
+++ b/src/determinants/determinants_complex.irp.f
@@ -180,30 +180,6 @@ subroutine sort_dets_by_det_search_key_complex(Ndet, det_in, coef_in, sze, det_o
 end
 
 
-! TODO:complex? only keep abs max/min? real max/min?
-! BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ]
-!&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ]
-!&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ]
-!&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ]
-!   implicit none
-!   BEGIN_DOC
-!   ! Max and min values of the coefficients
-!   END_DOC
-!   integer                        :: i
-!   do i=1,N_states
-!     psi_coef_min(i) = minval(psi_coef(:,i))
-!     psi_coef_max(i) = maxval(psi_coef(:,i))
-!     abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) )
-!     abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
-!     call write_double(6,psi_coef_max(i), 'Max coef')
-!     call write_double(6,psi_coef_min(i), 'Min coef')
-!     call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
-!     call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
-!   enddo
-!
-!END_PROVIDER
-
-
 !==============================================================================!
 !                                                                              !
 !                             Read/write routines                              !
diff --git a/src/utils_complex/qp2-pbc-diff.txt b/src/utils_complex/qp2-pbc-diff.txt
index 00891f32..61726ec2 100644
--- a/src/utils_complex/qp2-pbc-diff.txt
+++ b/src/utils_complex/qp2-pbc-diff.txt
@@ -14,13 +14,6 @@ determinants:
   (done) determinants_bitmasks.irp.f
   (****) determinants{_complex}.irp.f
            mostly done
-           could separate/combine some providers instead of copying
-             for psi_{det,coef}_sorted:
-               use same linked provider for psi_average_norm_contrib_sorted
-                                            psi_det_sorted_order
-                                            psi_det_sorted
-               different providers for psi_coef{,_complex}_sorted
-           need to figure out {,abs_}psi_coef_{min,max}
            need to modify ocaml for psi_coef_complex_qp_edit?
            save_wavefunction_specified? qp_edit save? (wrong for real?)
   (done) energy.irp.f