From 73f24c31300c621a81920de14b32d7c7ad91d225 Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Tue, 28 Jan 2020 15:40:00 -0600
Subject: [PATCH] complex mo overlap

---
 src/mo_one_e_ints/mo_overlap.irp.f | 37 ++++++++++++++++++++++++++++++
 1 file changed, 37 insertions(+)

diff --git a/src/mo_one_e_ints/mo_overlap.irp.f b/src/mo_one_e_ints/mo_overlap.irp.f
index 4ce83fcd..1301d473 100644
--- a/src/mo_one_e_ints/mo_overlap.irp.f
+++ b/src/mo_one_e_ints/mo_overlap.irp.f
@@ -37,3 +37,40 @@ BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ]
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ complex*16, mo_overlap_complex,(mo_num,mo_num) ]
+  implicit none
+  BEGIN_DOC
+! Provider to check that the MOs are indeed orthonormal.
+  END_DOC
+  integer :: i,j,n,l
+  integer :: lmax
+
+
+  lmax = (ao_num/4) * 4
+  !$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) &
+  !$OMP  PRIVATE(i,j,n,l) &
+  !$OMP  SHARED(mo_overlap_complex,mo_coef_complex,ao_overlap_complex, &
+  !$OMP    mo_num,ao_num,lmax)
+  do j=1,mo_num
+   do i= 1,mo_num
+    mo_overlap(i,j) = (0.d0,0.d0)
+    do n = 1, lmax,4
+     do l = 1, ao_num
+      mo_overlap_complex(i,j) = mo_overlap_complex(i,j) + dconjg(mo_coef_complex(l,i)) * &
+           ( mo_coef_complex(n  ,j) * ao_overlap_complex(l,n  )  &
+           + mo_coef_complex(n+1,j) * ao_overlap_complex(l,n+1)  &
+           + mo_coef_complex(n+2,j) * ao_overlap_complex(l,n+2)  &
+           + mo_coef_complex(n+3,j) * ao_overlap_complex(l,n+3)  )
+     enddo
+    enddo
+    do n = lmax+1, ao_num
+     do l = 1, ao_num
+      mo_overlap_complex(i,j) = mo_overlap_complex(i,j) + mo_coef_complex(n,j) * dconjg(mo_coef_complex(l,i)) * ao_overlap_complex(l,n)
+     enddo
+    enddo
+   enddo
+  enddo
+  !$OMP END PARALLEL DO
+
+END_PROVIDER
+