mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
109 lines
3.1 KiB
Fortran
109 lines
3.1 KiB
Fortran
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
|