From 83d8ba91a8f4c811f1fc2ae29eb44b704545f604 Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Wed, 19 Feb 2020 12:14:16 -0600
Subject: [PATCH] debug printing

---
 src/utils_complex/dump_df_mo.irp.f         | 26 +++++++++++++++++
 src/utils_complex/dump_mo_2e_complex.irp.f | 33 ++++++++++++++++++++++
 src/utils_complex/dump_mo_coef.irp.f       | 22 +++++++++++++++
 3 files changed, 81 insertions(+)
 create mode 100644 src/utils_complex/dump_df_mo.irp.f
 create mode 100644 src/utils_complex/dump_mo_2e_complex.irp.f
 create mode 100644 src/utils_complex/dump_mo_coef.irp.f

diff --git a/src/utils_complex/dump_df_mo.irp.f b/src/utils_complex/dump_df_mo.irp.f
new file mode 100644
index 00000000..cd97d6bb
--- /dev/null
+++ b/src/utils_complex/dump_df_mo.irp.f
@@ -0,0 +1,26 @@
+program dump_df_mo
+  call run
+end
+
+subroutine run
+  use map_module
+  implicit none
+
+  integer ::i,j,k,mu
+  complex*16 :: integral
+
+  provide df_mo_integrals_complex
+  do k=1,kpt_pair_num
+    do mu=1,df_num
+      do i=1,mo_num_per_kpt
+        do j=1,mo_num_per_kpt
+          integral = df_mo_integrals_complex(i,j,mu,k)
+          if (cdabs(integral).gt.1.d-12) then
+            print'(4(I4),4(E15.7))',i,j,mu,k,integral,dble(integral),dimag(integral)
+          endif
+        enddo
+      enddo
+    enddo
+  enddo
+
+end
diff --git a/src/utils_complex/dump_mo_2e_complex.irp.f b/src/utils_complex/dump_mo_2e_complex.irp.f
new file mode 100644
index 00000000..80dba969
--- /dev/null
+++ b/src/utils_complex/dump_mo_2e_complex.irp.f
@@ -0,0 +1,33 @@
+program print_mo_2e_integrals
+  call run
+end
+
+subroutine run
+  use map_module
+  implicit none
+  
+  integer ::i,j,k,l
+
+  provide mo_two_e_integrals_in_map
+  complex*16 :: get_two_e_integral_complex, tmp_cmplx
+  do i=1,mo_num 
+    do j=1,mo_num 
+      do k=1,mo_num 
+        do l=1,mo_num 
+          tmp_cmplx = get_two_e_integral_complex(i,j,k,l,mo_integrals_map,mo_integrals_map_2)
+          print'(4(I4),2(E23.15))',i,j,k,l,tmp_cmplx
+        enddo
+      enddo
+    enddo
+  enddo
+!  print*,'map1'
+!  do i=0,mo_integrals_map%map_size
+!    print*,i,mo_integrals_map%map(i)%value(:)
+!    print*,i,mo_integrals_map%map(i)%key(:)
+!  enddo
+!  print*,'map2'
+!  do i=0,mo_integrals_map_2%map_size
+!    print*,i,mo_integrals_map_2%map(i)%value(:)
+!    print*,i,mo_integrals_map_2%map(i)%key(:)
+!  enddo
+end
diff --git a/src/utils_complex/dump_mo_coef.irp.f b/src/utils_complex/dump_mo_coef.irp.f
new file mode 100644
index 00000000..c024e07c
--- /dev/null
+++ b/src/utils_complex/dump_mo_coef.irp.f
@@ -0,0 +1,22 @@
+program print_mo_coef
+  call run
+end
+
+subroutine run
+  use map_module
+  implicit none
+  
+  integer ::i,j,k,l
+
+  provide mo_coef_complex
+  complex*16 :: tmp_cmplx
+!  complex*16 :: get_two_e_integral_complex, tmp_cmplx
+  do i=1,ao_num
+    do j=1,mo_num
+      tmp_cmplx = mo_coef_complex(i,j)
+      if (cdabs(tmp_cmplx).gt.1.d-10) then
+        print'(2(I4),2(E23.15))',i,j,tmp_cmplx
+      endif
+    enddo
+  enddo
+end