From 2f82733825f23b4ff41f4435da3c8a206a0d284f Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 4 Mar 2020 14:43:22 +0100
Subject: [PATCH] Documentation and import MO integrals

---
 devel/import_integrals_ao/NEED                |   4 +-
 .../import_integrals_ao.irp.f                 |  24 +++-
 .../import_integrals_mo.irp.f                 | 116 ++++++++++++++++++
 3 files changed, 142 insertions(+), 2 deletions(-)
 create mode 100644 devel/import_integrals_ao/import_integrals_mo.irp.f

diff --git a/devel/import_integrals_ao/NEED b/devel/import_integrals_ao/NEED
index 2637b96..f2374dd 100644
--- a/devel/import_integrals_ao/NEED
+++ b/devel/import_integrals_ao/NEED
@@ -1 +1,3 @@
-nuclei ao_one_e_ints ao_two_e_ints
+nuclei
+ao_one_e_ints ao_two_e_ints
+mo_one_e_ints mo_two_e_ints
diff --git a/devel/import_integrals_ao/import_integrals_ao.irp.f b/devel/import_integrals_ao/import_integrals_ao.irp.f
index fb7a638..140103b 100644
--- a/devel/import_integrals_ao/import_integrals_ao.irp.f
+++ b/devel/import_integrals_ao/import_integrals_ao.irp.f
@@ -1,4 +1,4 @@
-program print_integrals
+program import_integrals_ao
   print *, 'Number of AOs?'
   read(*,*) ao_num
   TOUCH ao_num
@@ -8,6 +8,28 @@ end
 subroutine run
   use map_module
   implicit none
+  BEGIN_DOC
+! Program to import integrals in the AO basis.
+!
+! one-electron integrals : format is : i j value 
+! two-electron integrals : format is : i j k l value  
+!  Dirac's notation is used : <ij|kl> is <r1 r2|r1 r2>
+!
+! These files are read:
+!
+! E.qp : Contains the nuclear repulsion energy
+!
+! T.qp : kinetic energy integrals
+!
+! S.qp : overlap matrix
+!
+! P.qp : pseudopotential integrals
+!
+! V.qp : electron-nucleus potential
+!
+! W.qp : electron repulsion integrals
+!
+  END_DOC
   
   integer :: iunit
   integer :: getunitandopen
diff --git a/devel/import_integrals_ao/import_integrals_mo.irp.f b/devel/import_integrals_ao/import_integrals_mo.irp.f
new file mode 100644
index 0000000..245a44f
--- /dev/null
+++ b/devel/import_integrals_ao/import_integrals_mo.irp.f
@@ -0,0 +1,116 @@
+program import_integrals_mo
+  call run
+end
+
+subroutine run
+  use map_module
+  implicit none
+  BEGIN_DOC
+! Program to import integrals in the MO basis.
+!
+! one-electron integrals : format is : i j value 
+! two-electron integrals : format is : i j k l value  
+!  Dirac's notation is used : <ij|kl> is <r1 r2|r1 r2>
+!
+! These files are read:
+!
+! E.qp : Contains the nuclear repulsion energy
+!
+! Tmo.qp : kinetic energy integrals
+!
+! Smo.qp : overlap matrix
+!
+! Pmo.qp : pseudopotential integrals
+!
+! Vmo.qp : electron-nucleus potential
+!
+! Wmo.qp : electron repulsion integrals
+!
+  END_DOC
+  
+  integer :: iunit
+  integer :: getunitandopen
+
+  integer ::i,j,k,l
+  double precision :: integral
+  double precision, allocatable :: A(:,:)
+
+  integer             :: n_integrals 
+  integer(key_kind), allocatable   :: buffer_i(:) 
+  real(integral_kind), allocatable :: buffer_values(:)
+
+  call ezfio_set_mo_basis_mo_num(mo_num)
+
+  allocate (A(mo_num,mo_num))
+  
+  A(1,1) = huge(1.d0)
+  iunit = getunitandopen('E.qp','r')
+  read (iunit,*,end=9) A(1,1)
+  9 continue
+  close(iunit)
+  if (A(1,1) /= huge(1.d0)) then
+    call ezfio_set_nuclei_nuclear_repulsion(A(1,1))
+    call ezfio_set_nuclei_io_nuclear_repulsion("Read")
+  endif
+
+  A = 0.d0
+  iunit = getunitandopen('Tmo.qp','r')
+  do 
+    read (iunit,*,end=10) i,j, integral
+    A(i,j) = integral
+  enddo
+  10 continue
+  close(iunit)
+  call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A(1:mo_num, 1:mo_num))
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic("Read")
+
+  A = 0.d0
+  iunit = getunitandopen('Pmo.qp','r')
+  do 
+    read (iunit,*,end=14) i,j, integral
+    A(i,j) = integral
+  enddo
+  14 continue
+  close(iunit)
+  call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A(1:mo_num,1:mo_num))
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo("Read")
+
+  A = 0.d0
+  iunit = getunitandopen('Vmo.qp','r')
+  do 
+    read (iunit,*,end=12) i,j, integral
+    A(i,j) = integral
+  enddo
+  12 continue
+  close(iunit)
+  call ezfio_set_mo_one_e_ints_mo_integrals_e_n(A(1:mo_num, 1:mo_num))
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n("Read")
+
+  allocate(buffer_i(mo_num**3), buffer_values(mo_num**3))
+  iunit = getunitandopen('Wmo.qp','r')
+  n_integrals=0
+  buffer_values = 0.d0
+  do 
+    read (iunit,*,end=13) i,j,k,l, integral
+    n_integrals += 1
+    call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
+    buffer_values(n_integrals) = integral
+    if (n_integrals == size(buffer_i)) then
+      call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values)
+      n_integrals = 0
+    endif
+  enddo
+  13 continue
+  close(iunit)
+  
+  if (n_integrals > 0) then
+    call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values)
+  endif
+
+  call map_sort(mo_integrals_map)
+  call map_unique(mo_integrals_map)
+
+  call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
+  call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
+  
+end