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quantum_package/plugins/Dressed_Ref_Hamiltonian/print_CAS_effective_Hamiltonian.irp.f
2016-02-17 12:22:45 +01:00

109 lines
3.1 KiB
Fortran
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program print
read_wf = .True.
touch read_wf
call provide_all_stuffs
end
subroutine provide_all_stuffs
implicit none
provide ref_hamiltonian_matrix dressing_ref_hamiltonian
integer :: i,j,istate
double precision, allocatable :: psi_restart_ref_normalized(:),psi_ref_zeroth_order(:),psi_ref_dressed(:)
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
double precision, allocatable :: H_dressed(:,:)
double precision, allocatable :: H_print(:,:)
double precision :: accu_norm
allocate (H_dressed(N_det_ref,N_det_ref))
allocate (H_print(N_det_ref,N_det_ref))
allocate (psi_restart_ref_normalized(N_det_ref))
allocate (psi_ref_zeroth_order(N_det_ref))
print*,'# nuclear_repulsion = ',nuclear_repulsion
allocate (psi_ref_dressed(N_det_ref))
allocate (eigvalues(N_det_ref))
allocate (eigvectors(N_det_ref,N_det_ref))
do istate= 1, N_states
do i = 1, N_det_ref
do j = 1, N_det_ref
H_print(i,j) = ref_hamiltonian_matrix(j,i)
enddo
enddo
do i = 1, N_det_ref
H_print(i,i) -= ref_hamiltonian_matrix(1,1)
enddo
print*,'Ref Hamiltonian matrix emelent = ',ref_hamiltonian_matrix(1,1)
print*,'ISTATE = ',istate
accu_norm = 0.d0
do i = 1, N_det_ref
accu_norm += psi_ref_coef(i,1) * psi_ref_coef(i,1)
enddo
print*,'accu_norm = ',accu_norm
accu_norm = 1.d0/dsqrt(accu_norm)
do i = 1, N_det_ref
psi_restart_ref_normalized(i) = psi_ref_coef(i,istate)* accu_norm
enddo
print*,'-------------------'
print*,'-------------------'
print*,'CAS MATRIX '
print*,''
do i = 1, N_det_ref
write(*,'(10(F8.5 ,4X))') H_print(i,:)
enddo
print*,''
print*,'-------------------'
print*,'-------------------'
print*,'CAS MATRIX DRESSING'
print*,''
do i = 1, N_det_ref
write(*,'(10(F8.5 ,4X))') dressing_ref_hamiltonian(i,:,istate)
enddo
print*,''
print*,'-------------------'
print*,'-------------------'
do i = 1, N_det_ref
do j = 1, N_det_ref
H_dressed(j,i) = ref_hamiltonian_matrix(j,i) + dressing_ref_hamiltonian(j,i,istate)
H_print(i,j) += dressing_ref_hamiltonian(j,i,istate)
enddo
enddo
print*,''
print*,'-------------------'
print*,'-------------------'
print*,'TOTAL DRESSED H MATRIX '
print*,''
do i = 1, N_det_ref
write(*,'(10(F8.5 ,4X))') H_print(i,:)
enddo
print*,''
print*,''
print*,''
call lapack_diagd(eigvalues,eigvectors,ref_hamiltonian_matrix,n_det_ref,n_det_ref)
do i = 1, N_det_ref
psi_ref_zeroth_order(i) = eigvectors(i,istate)
enddo
call lapack_diagd(eigvalues,eigvectors,H_dressed,n_det_ref,n_det_ref)
do i = 1, N_det_ref
psi_ref_dressed(i) = eigvectors(i,istate)
enddo
print*,'E+PT2 = ',eigvalues(istate) + nuclear_repulsion
do i = 1, N_det_ref
write(*,'(10(F10.7 ,4X))') psi_ref_coef(i,istate)/psi_ref_coef(1,istate), psi_ref_dressed(i)/psi_ref_dressed(1),psi_ref_zeroth_order(i)/psi_ref_zeroth_order(1)
enddo
enddo
deallocate (H_dressed)
deallocate (H_print)
deallocate (psi_restart_ref_normalized)
deallocate (psi_ref_zeroth_order)
deallocate (psi_ref_dressed)
deallocate (eigvalues)
deallocate (eigvectors)
end