From 5eb1c17614e766138bdc19b7ec72acf4fb016312 Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Mon, 27 Jan 2020 13:36:13 -0600
Subject: [PATCH] added provider for complex mos; working on saving complex mos

---
 src/mo_basis/mos.irp.f   | 23 +++++++++++++++++++++++
 src/mo_basis/utils.irp.f | 27 +++++++++++++++++++++++++++
 2 files changed, 50 insertions(+)

diff --git a/src/mo_basis/mos.irp.f b/src/mo_basis/mos.irp.f
index 23713f34..6cf76c1b 100644
--- a/src/mo_basis/mos.irp.f
+++ b/src/mo_basis/mos.irp.f
@@ -146,6 +146,29 @@ BEGIN_PROVIDER [ double precision, mo_coef_imag, (ao_num,mo_num) ]
   endif
 END_PROVIDER
 
+BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ]
+  implicit none
+  BEGIN_DOC
+  ! Molecular orbital coefficients on |AO| basis set
+  !
+  ! mo_coef_complex(i,j) = coefficient of the i-th |AO| on the jth |MO|
+  !
+  ! mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
+  END_DOC
+  integer                        :: i, j
+  double precision, allocatable  :: buffer(:,:)
+  logical                        :: exists
+  PROVIDE ezfio_filename
+
+  provide mo_coef mo_coef_imag
+  
+  do i=1,mo_num
+    do j=1,ao_num
+      mo_coef_complex(j,i) = dcmplx(mo_coef(j,i),mo_coef_imag(j,i))
+    enddo
+  enddo
+END_PROVIDER
+
 BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ]
  implicit none
  BEGIN_DOC
diff --git a/src/mo_basis/utils.irp.f b/src/mo_basis/utils.irp.f
index 12c6c79d..fd5c2b33 100644
--- a/src/mo_basis/utils.irp.f
+++ b/src/mo_basis/utils.irp.f
@@ -17,6 +17,15 @@ subroutine save_mos
   call ezfio_set_mo_basis_mo_coef(buffer)
   call ezfio_set_mo_basis_mo_occ(mo_occ)
   call ezfio_set_mo_basis_mo_class(mo_class)
+  if (is_periodic) then
+    buffer = 0.d0
+    do j = 1, mo_num
+      do i = 1, ao_num
+        buffer(i,j) = mo_coef_imag(i,j)
+      enddo
+    enddo
+    call ezfio_set_mo_basis_mo_coef_imag(buffer)
+  endif
   deallocate (buffer)
 
 end
@@ -39,6 +48,15 @@ subroutine save_mos_no_occ
     enddo
   enddo
   call ezfio_set_mo_basis_mo_coef(buffer)
+  if (is_periodic) then
+    buffer = 0.d0
+    do j = 1, mo_num
+      do i = 1, ao_num
+        buffer(i,j) = mo_coef_imag(i,j)
+      enddo
+    enddo
+    call ezfio_set_mo_basis_mo_coef_imag(buffer)
+  endif
   deallocate (buffer)
 
 end
@@ -63,6 +81,15 @@ subroutine save_mos_truncated(n)
   call ezfio_set_mo_basis_mo_coef(buffer)
   call ezfio_set_mo_basis_mo_occ(mo_occ)
   call ezfio_set_mo_basis_mo_class(mo_class)
+  if (is_periodic) then
+    buffer = 0.d0
+    do j = 1, mo_num
+      do i = 1, ao_num
+        buffer(i,j) = mo_coef_imag(i,j)
+      enddo
+    enddo
+    call ezfio_set_mo_basis_mo_coef_imag(buffer)
+  endif
   deallocate (buffer)
 
 end