Adding wavefunction and operator datatypes.

src/noft/noft_module.F

@@ -18,7 +18,9 @@ module noft
 #include "noft_files_tp.fh"
 #include "noft_instances_tp.fh"
 #include "noft_lindep_tp.fh"
+#include "noft_operator_tp.fh"
 #include "noft_parameter_tp.fh"
+#include "noft_wavefunction_tp.fh"
       contains
 #include "noft_load_basis.fi"
 #include "noft_load_geometry.fi"

src/noft/noft_operators_tp.fh

@@ -0,0 +1,19 @@
+!-----------------------------------------------------------------------
+!> \brief Data type to hold operators
+!>
+!> The key operators in the model are:
+!> - The 1-electron operator (kinetic + nuclear attraction energy)
+!> - The 2-electron operator (2-electron repulsion)
+!> - The overlap matrix
+!> Each of these operators will be stored in a global array. This data
+!> type holds all these operators together.
+!>
+      type noft_operators_tp
+        !> The 1-electron operator (T+V)
+        integer :: el_1
+        !> The 2-electron operator
+        integer :: el_2
+        !> The overlap operator
+        integer :: s
+      end type noft_operators_tp
+!-----------------------------------------------------------------------

src/noft/noft_wavefunction_tp.fh

@@ -0,0 +1,23 @@
+!-----------------------------------------------------------------------
+!> \brief Data type to hold wavefunctions
+!>
+!> The key component of a wavefunction are
+!> - The orthogonalizing transformation 
+!> - The molecular orbitals for alpha and beta electrons
+!> - The tilde orbitals for alpha and beta electrons
+!> Each of these components will be stored in a global array. This data
+!> type holds all these components together.
+!>
+      type noft_wavefunction_tp
+        !> The orthogonalizing transformation
+        integer :: so
+        !> The alpha molecular orbitals
+        integer :: mo_a
+        !> The beta molecular orbitals
+        integer :: mo_b
+        !> The alpha tilde orbitals
+        integer :: to_a
+        !> The beta tilde orbitals
+        integer :: to_b
+      end type noft_wavefunction_tp
+!-----------------------------------------------------------------------