From 2371bdf9a3023cfac1c1b63a1350dea750daf52a Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Fri, 20 Mar 2020 14:20:04 -0500
Subject: [PATCH] kpts diag

---
 src/mo_one_e_ints/kin_mo_ints.irp.f        | 10 +++++++---
 src/mo_one_e_ints/mo_one_e_ints.irp.f      | 10 +++++++---
 src/mo_one_e_ints/pot_mo_ints.irp.f        | 10 +++++++---
 src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f | 10 +++++++---
 4 files changed, 28 insertions(+), 12 deletions(-)

diff --git a/src/mo_one_e_ints/kin_mo_ints.irp.f b/src/mo_one_e_ints/kin_mo_ints.irp.f
index b12b39bc..e07ab690 100644
--- a/src/mo_one_e_ints/kin_mo_ints.irp.f
+++ b/src/mo_one_e_ints/kin_mo_ints.irp.f
@@ -30,9 +30,13 @@ BEGIN_PROVIDER [ double precision, mo_kinetic_integrals_diag,(mo_num)]
   END_DOC
   
   if (is_complex) then
-    PROVIDE mo_kinetic_integrals_complex
-    do i=1,mo_num
-      mo_kinetic_integrals_diag(i) = dble(mo_kinetic_integrals_complex(i,i))
+    integer :: k,i_shft
+    PROVIDE mo_kinetic_integrals_kpts
+    do k=1,kpt_num
+      i_shft = (k-1)*mo_num_per_kpt
+      do i=1,mo_num_per_kpt
+        mo_kinetic_integrals_diag(i+i_shft) = dble(mo_kinetic_integrals_kpts(i,i,k))
+      enddo
     enddo
   else
     PROVIDE mo_kinetic_integrals
diff --git a/src/mo_one_e_ints/mo_one_e_ints.irp.f b/src/mo_one_e_ints/mo_one_e_ints.irp.f
index 5e9f4997..78b9a960 100644
--- a/src/mo_one_e_ints/mo_one_e_ints.irp.f
+++ b/src/mo_one_e_ints/mo_one_e_ints.irp.f
@@ -33,9 +33,13 @@ BEGIN_PROVIDER [ double precision, mo_one_e_integrals_diag,(mo_num)]
   END_DOC
   
   if (is_complex) then
-    PROVIDE mo_one_e_integrals_complex
-    do i=1,mo_num
-      mo_one_e_integrals_diag(i) = dble(mo_one_e_integrals_complex(i,i))
+    integer :: k,i_shft
+    PROVIDE mo_one_e_integrals_kpts
+    do k=1,kpt_num
+      i_shft = (k-1)*mo_num_per_kpt
+      do i=1,mo_num_per_kpt
+        mo_one_e_integrals_diag(i+i_shft) = dble(mo_one_e_integrals_kpts(i,i,k))
+      enddo
     enddo
   else
     PROVIDE mo_one_e_integrals
diff --git a/src/mo_one_e_ints/pot_mo_ints.irp.f b/src/mo_one_e_ints/pot_mo_ints.irp.f
index 6682449a..6903d972 100644
--- a/src/mo_one_e_ints/pot_mo_ints.irp.f
+++ b/src/mo_one_e_ints/pot_mo_ints.irp.f
@@ -52,9 +52,13 @@ BEGIN_PROVIDER [ double precision, mo_integrals_n_e_diag,(mo_num)]
   END_DOC
   
   if (is_complex) then
-    PROVIDE mo_integrals_n_e_complex
-    do i=1,mo_num
-      mo_integrals_n_e_diag(i) = dble(mo_integrals_n_e_complex(i,i))
+    integer :: k,i_shft
+    PROVIDE mo_integrals_n_e_kpts
+    do k=1,kpt_num
+      i_shft = (k-1)*mo_num_per_kpt
+      do i=1,mo_num_per_kpt
+        mo_integrals_n_e_diag(i+i_shft) = dble(mo_integrals_n_e_kpts(i,i,k))
+      enddo
     enddo
   else
     PROVIDE mo_integrals_n_e
diff --git a/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f b/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
index f135629a..504d8c02 100644
--- a/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
+++ b/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
@@ -33,9 +33,13 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_integrals_diag,(mo_num)]
   END_DOC
   
   if (is_complex) then
-    PROVIDE mo_pseudo_integrals_complex
-    do i=1,mo_num
-      mo_pseudo_integrals_diag(i) = dble(mo_pseudo_integrals_complex(i,i))
+    integer :: k,i_shft
+    PROVIDE mo_pseudo_integrals_kpts
+    do k=1,kpt_num
+      i_shft = (k-1)*mo_num_per_kpt
+      do i=1,mo_num_per_kpt
+        mo_pseudo_integrals_diag(i+i_shft) = dble(mo_pseudo_integrals_kpts(i,i,k))
+      enddo
     enddo
   else
     PROVIDE mo_pseudo_integrals