Merge (#54)

* Fix #194

* Fix Read Integral (#197)

* Fix read_integrals

* Fix mo_mono_ints

README.md

@@ -5,7 +5,7 @@
 Set of quantum chemistry programs and libraries. 
 (under GNU GENERAL PUBLIC LICENSE v2)
 
-For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or below for the installation instructions.
+For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki), or below for the installation instructions.
 
 
 

plugins/read_integral/read_integrals_mo.irp.f

@@ -1,4 +1,4 @@
-program print_integrals
+program read_integrals
   call run
 end
 
@@ -56,7 +56,7 @@ subroutine run
   13 continue
   close(iunit)
   
-  call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values)
+  call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values, 0.d0)
 
   call map_sort(mo_integrals_map)
 

src/Integrals_Monoelec/mo_mono_ints.irp.f

@@ -3,13 +3,24 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to
   integer                        :: i,j,n,l
   BEGIN_DOC
   ! array of the mono electronic hamiltonian on the MOs basis :
-  ! sum of the kinetic and nuclear electronic potential
+  ! sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
   END_DOC
   print*,'Providing the mono electronic integrals'
-  do j = 1, mo_tot_num
-    do i = 1, mo_tot_num
-      mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + &
-         mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j)
-    enddo
-  enddo
+
+  IF (do_pseudo) THEN
+      do j = 1, mo_tot_num
+      do i = 1, mo_tot_num
+          mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) & 
+                                       + mo_pseudo_integral(i,j)
+      enddo
+      enddo
+
+  ELSE
+      do j = 1, mo_tot_num
+      do i = 1, mo_tot_num
+          mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
+      enddo
+      enddo
+
+  END IF
 END_PROVIDER