From 6cad30269f44890ba3506009098475b7caa5f409 Mon Sep 17 00:00:00 2001
From: Michel Caffarel <caffarel@eoslogin2.bullx>
Date: Wed, 25 Nov 2015 18:04:05 +0100
Subject: [PATCH] Guess based on the overlap matrix of AOs to remove linear
 dependencies

---
 src/MOGuess/guess_overlap.irp.f | 14 ++++++++++++++
 src/MOGuess/truncate_mos.irp.f  | 10 ++++++++++
 src/MO_Basis/utils.irp.f        | 23 +++++++++++++++++++++++
 3 files changed, 47 insertions(+)
 create mode 100644 src/MOGuess/guess_overlap.irp.f
 create mode 100644 src/MOGuess/truncate_mos.irp.f

diff --git a/src/MOGuess/guess_overlap.irp.f b/src/MOGuess/guess_overlap.irp.f
new file mode 100644
index 00000000..768724c6
--- /dev/null
+++ b/src/MOGuess/guess_overlap.irp.f
@@ -0,0 +1,14 @@
+program guess_mimi
+  BEGIN_DOC
+! Produce `H_core` MO orbital
+  END_DOC
+  implicit none
+  character*(64)                 :: label
+  mo_coef = ao_ortho_lowdin_coef
+  TOUCH mo_coef
+  label = "Guess"
+  call mo_as_eigvectors_of_mo_matrix(-ao_overlap,          &
+                                     size(ao_overlap,1),  &
+                                     size(ao_overlap,2),label)
+  call save_mos
+end
diff --git a/src/MOGuess/truncate_mos.irp.f b/src/MOGuess/truncate_mos.irp.f
new file mode 100644
index 00000000..29756055
--- /dev/null
+++ b/src/MOGuess/truncate_mos.irp.f
@@ -0,0 +1,10 @@
+program prog_truncate_mo
+  BEGIN_DOC
+! Truncate MO set
+  END_DOC
+  implicit none
+  integer :: n
+  write(*,*) 'Number of MOs to keep'
+  read (*,*) n
+  call save_mos_truncated(n)
+end
diff --git a/src/MO_Basis/utils.irp.f b/src/MO_Basis/utils.irp.f
index 7cc94c6d..6f96ab93 100644
--- a/src/MO_Basis/utils.irp.f
+++ b/src/MO_Basis/utils.irp.f
@@ -21,6 +21,29 @@ subroutine save_mos
   
 end
 
+subroutine save_mos_truncated(n)
+  implicit none
+  double precision, allocatable  :: buffer(:,:)
+  integer                        :: i,j,n
+  
+  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
+  
+  call ezfio_set_mo_basis_mo_tot_num(n)
+  call ezfio_set_mo_basis_mo_label(mo_label)
+  call ezfio_set_mo_basis_ao_md5(ao_md5)
+  allocate ( buffer(ao_num,n) )
+  buffer = 0.d0
+  do j = 1, n
+    do i = 1, ao_num
+      buffer(i,j) = mo_coef(i,j)
+    enddo
+  enddo
+  call ezfio_set_mo_basis_mo_coef(buffer)
+  call ezfio_set_mo_basis_mo_occ(mo_occ)
+  deallocate (buffer)
+  
+end
+
 subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
   implicit none
   integer,intent(in)             :: n,m