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quantum_package/plugins/MRPT_Utils/mrpt_utils.irp.f
Emmanuel Giner 4e0c71df10 density based mrpt2
2017-02-06 21:28:01 +01:00

516 lines
18 KiB
Fortran
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_1p, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h1p, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_2h, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_2p, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h2p, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_2h1p, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_2h2p, (N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in N_det_ref basis
END_DOC
integer :: i,j,m
integer :: i_state
double precision :: accu(N_states)
double precision, allocatable :: delta_ij_tmp(:,:,:)
delta_ij = 0.d0
allocate (delta_ij_tmp(N_det_ref,N_det_ref,N_states))
! 1h
delta_ij_tmp = 0.d0
call H_apply_mrpt_1h(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_1h(i_state) = accu(i_state)
enddo
print*, '1h = ',accu
! 1p
delta_ij_tmp = 0.d0
call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
do j = 1, N_det_ref
! print*, accu
! print*,delta_ij_tmp(j,i,i_state) , psi_ref_coef(i,i_state) , psi_ref_coef(j,i_state)
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_1p(i_state) = accu(i_state)
enddo
print*, '1p = ',accu
! 1h1p
delta_ij_tmp = 0.d0
call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
double precision :: accu_diag,accu_non_diag
accu_diag = 0.d0
accu_non_diag = 0.d0
do i = 1, N_det_ref
accu_diag += delta_ij_tmp(i,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(i,i_state)
do j = 1, N_det_ref
if(i == j)cycle
accu_non_diag += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
enddo
enddo
second_order_pt_new_1h1p(i_state) = accu(i_state)
enddo
!double precision :: neutral, ionic
!neutral = 0.d0
!do i = 1, 2
! do j = 1, N_det_ref
! neutral += psi_ref_coef(j,1) * delta_ij_tmp(j,i,1) * psi_ref_coef(i,1)
! enddo
!enddo
!do i = 3, 4
! do j = 1, N_det_ref
! ionic += psi_ref_coef(j,1) * delta_ij_tmp(j,i,1) * psi_ref_coef(i,1)
! enddo
!enddo
!neutral = delta_ij_tmp(1,1,1) * psi_ref_coef(1,1)**2 + delta_ij_tmp(2,2,1) * psi_ref_coef(2,1)**2 &
! + delta_ij_tmp(1,2,1) * psi_ref_coef(1,1)* psi_ref_coef(2,1) + delta_ij_tmp(2,1,1) * psi_ref_coef(1,1)* psi_ref_coef(2,1)
!ionic = delta_ij_tmp(3,3,1) * psi_ref_coef(3,1)**2 + delta_ij_tmp(4,4,1) * psi_ref_coef(4,1)**2 &
! + delta_ij_tmp(3,4,1) * psi_ref_coef(3,1)* psi_ref_coef(4,1) + delta_ij_tmp(4,3,1) * psi_ref_coef(3,1)* psi_ref_coef(4,1)
!neutral = delta_ij_tmp(1,1,1)
!ionic = delta_ij_tmp(3,3,1)
!print*, 'neutral = ',neutral
!print*, 'ionic = ',ionic
print*, '1h1p = ',accu
!! 1h1p third order
!if(do_third_order_1h1p)then
! delta_ij_tmp = 0.d0
! call give_1h1p_sec_order_singles_contrib(delta_ij_tmp)
! accu = 0.d0
! do i_state = 1, N_states
! do i = 1, N_det_ref
! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
! do j = 1, N_det_ref
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo
! enddo
! second_order_pt_new_1h1p(i_state) = accu(i_state)
! enddo
! print*, '1h1p(3)',accu
!endif
! 2h
delta_ij_tmp = 0.d0
call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_2h(i_state) = accu(i_state)
enddo
print*, '2h = ',accu
! 2p
delta_ij_tmp = 0.d0
call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_2p(i_state) = accu(i_state)
enddo
print*, '2p = ',accu
! 1h2p
delta_ij_tmp = 0.d0
call give_1h2p_contrib(delta_ij_tmp)
!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_1h2p(i_state) = accu(i_state)
enddo
print*, '1h2p = ',accu
! 2h1p
delta_ij_tmp = 0.d0
call give_2h1p_contrib(delta_ij_tmp)
!!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_2h1p(i_state) = accu(i_state)
enddo
print*, '2h1p = ',accu
! 2h2p
double precision :: contrib_2h2p(N_states)
call give_2h2p(contrib_2h2p)
do i_state = 1, N_states
do i = 1, N_det_ref
delta_ij(i,i,i_state) += contrib_2h2p(i_state)
enddo
second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state)
enddo
print*, '2h2p = ',contrib_2h2p(:)
! ! 2h2p old fashion
! delta_ij_tmp = 0.d0
! call H_apply_mrpt_2h2p(delta_ij_tmp,N_det_ref)
! accu = 0.d0
! do i_state = 1, N_states
! do i = 1, N_det_ref
! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
! do j = 1, N_det_ref
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo
! enddo
! second_order_pt_new_2h2p(i_state) = accu(i_state)
! enddo
! print*, '2h2p = ',accu
! total
accu = 0.d0
print*, 'naked matrix'
double precision, allocatable :: hmatrix(:,:)
double precision:: hij,h00
allocate(hmatrix(N_det_ref, N_det_ref))
call i_h_j(psi_ref(1,1,1),psi_ref(1,1,1),N_int,h00)
do i = 1, N_det_ref
do j = 1, N_det_Ref
call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
hmatrix(i,j) = hij
enddo
print*, hmatrix(i,i), h00
hmatrix(i,i) += - h00
enddo
do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')hmatrix(i,:)
enddo
print*, ''
print*, ''
print*, ''
do i_state = 1, N_states
print*,'state ',i_state
do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')delta_ij(i,:,i_state)
do j = 1 , N_det_ref
accu(i_state) += delta_ij(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
hmatrix(i,j) += delta_ij(j,i,i_state)
enddo
enddo
second_order_pt_new(i_state) = accu(i_state)
print*, 'total= ',accu(i_state)
do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')hmatrix(i,:)
enddo
enddo
deallocate(hmatrix)
END_PROVIDER
BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new, (N_det_ref,N_det_ref,N_states)]
implicit none
integer :: i,j,i_state
double precision :: hij
do i_state = 1, N_states
do i = 1,N_det_ref
do j = 1,N_det_ref
call i_h_j(psi_ref(1,1,j),psi_ref(1,1,i),N_int,hij)
Hmatrix_dressed_pt2_new(j,i,i_state) = hij + delta_ij(j,i,i_state)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new_symmetrized, (N_det_ref,N_det_ref,N_states)]
implicit none
integer :: i,j,i_state
double precision :: hij
double precision :: accu(N_states)
accu = 0.d0
do i_state = 1, N_states
do i = 1,N_det_ref
do j = 1,N_det_ref
call i_h_j(psi_ref(1,1,j),psi_ref(1,1,i),N_int,hij)
Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = hij &
+ 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) )
! Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
accu(i_State) += psi_ref_coef(i,i_State) * Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) * psi_ref_coef(j,i_State)
enddo
enddo
enddo
print*, 'accu = ',accu + nuclear_repulsion
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag_heff) ]
&BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det_ref,N_states_diag_heff) ]
&BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag_heff) ]
BEGIN_DOC
! Eigenvectors/values of the CI matrix
END_DOC
implicit none
double precision :: ovrlp,u_dot_v
integer :: i_good_state
integer, allocatable :: index_good_state_array(:)
logical, allocatable :: good_state_array(:)
double precision, allocatable :: s2_values_tmp(:)
integer :: i_other_state
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:), hmatrix_tmp(:,:)
integer :: i_state
double precision :: s2,e_0
integer :: i,j,k
double precision, allocatable :: s2_eigvalues(:)
double precision, allocatable :: e_array(:)
integer, allocatable :: iorder(:)
double precision :: overlap(N_det_ref)
double precision, allocatable :: psi_tmp(:)
! Guess values for the "N_states_diag_heff" states of the CI_dressed_pt2_new_eigenvectors
do j=1,min(N_states,N_det_ref)
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,j) = psi_ref_coef(i,j)
enddo
enddo
do j=min(N_states,N_det_ref)+1,N_states_diag_heff
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,j) = 0.d0
enddo
enddo
if (diag_algorithm == "Davidson") then
print*, 'Davidson not yet implemented for the dressing ... '
stop
else if (diag_algorithm == "Lapack") then
allocate (eigenvectors(N_det_ref,N_det_ref))
allocate (eigenvalues(N_det_ref))
if(pure_state_specific_mrpt2)then
allocate (hmatrix_tmp(N_det_ref,N_det_ref))
allocate (iorder(N_det_ref))
allocate (psi_tmp(N_det_ref))
print*,''
print*,'***************************'
do i_state = 1, N_states !! Big loop over states
print*,''
print*,'Diagonalizing with the dressing for state',i_state
do i = 1, N_det_ref
do j = 1, N_det_ref
hmatrix_tmp(j,i) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
enddo
! print*,i,hmatrix_tmp(i,i)+nuclear_repulsion
enddo
call lapack_diag(eigenvalues,eigenvectors,hmatrix_tmp,N_det_ref,N_det_ref)
write(*,'(A86)')'Looking for the most overlapping state within all eigenvectors of the dressed matrix'
print*,''
print*,'Calculating the overlap for ...'
do i = 1, N_det_ref
overlap(i) = 0.d0
iorder(i) = i
print*,'eigenvector',i
do j = 1, N_det_ref
overlap(i)+= psi_ref_coef(j,i_state) * eigenvectors(j,i)
enddo
overlap(i) = -dabs(overlap(i))
print*,'energy = ',eigenvalues(i) + nuclear_repulsion
print*,'overlap = ',dabs(overlap(i))
enddo
print*,''
print*,'Sorting the eigenvectors per overlap'
call dsort(overlap,iorder,n_det_ref)
do j = 1, N_det_ref
print*,overlap(j),iorder(j)
enddo
print*,''
print*,'The most overlapping state is the ',iorder(1)
print*,'with the overlap of ',dabs(overlap(1))
print*,'and an energy of ',eigenvalues(iorder(1)) + nuclear_repulsion
print*,'Calculating the S^2 value ...'
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,i_state) = eigenvectors(i,iorder(1))
psi_tmp(i) = eigenvectors(i,iorder(1))
enddo
CI_electronic_dressed_pt2_new_energy(i_state) = eigenvalues(iorder(1))
call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det_ref,psi_det,N_int,1,N_det_ref)
print*,'S^2 = ', CI_dressed_pt2_new_eigenvectors_s2(i_state)
enddo
!else if(state_average)then
! print*,''
! print*,'***************************'
! print*,''
! print*,'Doing state average dressings'
! allocate (hmatrix_tmp(N_det_ref,N_det_ref))
! hmatrix_tmp = 0.d0
! do i_state = 1, N_states !! Big loop over states
! do i = 1, N_det_ref
! do j = 1, N_det_ref
! hmatrix_tmp(j,i) += Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
! enddo
! enddo
! enddo
! deallocate(hmatrix_tmp)
else
call lapack_diag(eigenvalues,eigenvectors, &
Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det_ref,N_det_ref)
CI_electronic_dressed_pt2_new_energy(:) = 0.d0
if (s2_eig) then
i_state = 0
allocate (s2_eigvalues(N_det_ref))
allocate(index_good_state_array(N_det_ref),good_state_array(N_det_ref))
good_state_array = .False.
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det_ref,psi_det,N_int,&
N_det_ref,size(eigenvectors,1))
do j=1,N_det_ref
! Select at least n_states states with S^2 values closed to "expected_s2"
print*, eigenvalues(j)+nuclear_repulsion, s2_eigvalues(j)
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
i_state += 1
index_good_state_array(i_state) = j
good_state_array(j) = .True.
endif
if (i_state==N_states) then
exit
endif
enddo
if (i_state /= 0) then
! Fill the first "i_state" states that have a correct S^2 value
do j = 1, i_state
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j))
CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
enddo
i_other_state = 0
do j = 1, N_det_ref
if(good_state_array(j))cycle
i_other_state +=1
if(i_state+i_other_state.gt.n_states)then
exit
endif
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j)
CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
enddo
else
print*,''
print*,'!!!!!!!! WARNING !!!!!!!!!'
print*,' Within the ',N_det_ref,'determinants selected'
print*,' and the ',N_states_diag_heff,'states requested'
print*,' We did not find any state with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_dressed_pt2_new_eigenvectors'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
print*,''
do j=1,min(N_states_diag_heff,N_det_ref)
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j)
enddo
endif
deallocate(index_good_state_array,good_state_array)
deallocate(s2_eigvalues)
else
call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det_ref,psi_det,N_int,&
min(N_det_ref,N_states_diag_heff),size(eigenvectors,1))
! Select the "N_states_diag_heff" states of lowest energy
do j=1,min(N_det_ref,N_states)
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
enddo
endif
deallocate(eigenvectors,eigenvalues)
endif
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag_heff) ]
implicit none
BEGIN_DOC
! N_states lowest eigenvalues of the CI matrix
END_DOC
integer :: j
character*(8) :: st
call write_time(output_determinants)
do j=1,N_states_diag_heff
CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion
write(st,'(I4)') j
call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st))
call write_double(output_determinants, CI_dressed_pt2_new_eigenvectors_s2(j) ,'S^2 of state '//trim(st))
enddo
END_PROVIDER
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