move exchange

src/AOtoMO/exchange_matrix_MO_basis.f90

@@ -0,0 +1,26 @@
+subroutine exchange_matrix_MO_basis(nBas,c,P,G,K)
+
+! Compute exchange matrix in the MO basis
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  integer,intent(in)            :: nBas
+  double precision,intent(in)   :: c(nBas,nBas),P(nBas,nBas)
+  double precision,intent(in)   :: G(nBas,nBas,nBas,nBas)
+
+! Output variables
+
+  double precision,intent(out)  :: K(nBas,nBas)
+
+! Compute Hartree Hamiltonian in the AO basis
+
+  call exchange_matrix_AO_basis(nBas,P,G,K)
+
+! Transform Coulomb matrix in the MO basis 
+
+  K = matmul(transpose(c),matmul(K,c))
+
+end subroutine exchange_matrix_MO_basis