diff --git a/plugins/mrcepa0/mrsc2.irp.f b/plugins/mrcepa0/mrsc2.irp.f new file mode 100644 index 00000000..eb34adee --- /dev/null +++ b/plugins/mrcepa0/mrsc2.irp.f @@ -0,0 +1,26 @@ +program mrcepa0 + implicit none + !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub + mrmode = 2 + if (.not.read_wf) then + print *, 'read_wf has to be true.' + stop 1 + endif + call print_cas_coefs + call run_mrcepa0 +end + +subroutine print_cas_coefs + implicit none + + integer :: i,j + print *, 'CAS' + print *, '===' + do i=1,N_det_cas + print *, psi_cas_coef(i,:) + call debug_det(psi_cas(1,1,i),N_int) + enddo + + call write_double(6,ci_energy(1),"Initial CI energy") +end + diff --git a/plugins/mrcepa0/mrsc2sub.irp.f b/plugins/mrcepa0/mrsc2sub.irp.f new file mode 100644 index 00000000..524bbbd7 --- /dev/null +++ b/plugins/mrcepa0/mrsc2sub.irp.f @@ -0,0 +1,26 @@ +program mrcepa0 + implicit none + !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub + mrmode = 3 + if (.not.read_wf) then + print *, 'read_wf has to be true.' + stop 1 + endif + call print_cas_coefs + call run_mrcepa0 +end + +subroutine print_cas_coefs + implicit none + + integer :: i,j + print *, 'CAS' + print *, '===' + do i=1,N_det_cas + print *, psi_cas_coef(i,:) + call debug_det(psi_cas(1,1,i),N_int) + enddo + + call write_double(6,ci_energy(1),"Initial CI energy") +end +