mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
511 lines
19 KiB
Fortran
511 lines
19 KiB
Fortran
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use bitmasks
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BEGIN_PROVIDER [integer, max_number_ionic]
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&BEGIN_PROVIDER [integer, min_number_ionic]
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BEGIN_DOC
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! Maximum and minimum number of ionization in psi_ref
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END_DOC
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implicit none
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integer :: i,j
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integer :: n_closed_shell_cas
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max_number_ionic = 0
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min_number_ionic = 100000
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do i = 1, N_det_ref
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j = n_closed_shell_cas(psi_ref(1,1,i),n_int)
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if(j> max_number_ionic)then
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max_number_ionic = j
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endif
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if(j< min_number_ionic)then
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min_number_ionic = j
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endif
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enddo
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print*,'max_number_ionic = ',max_number_ionic
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print*,'min_number_ionic = ',min_number_ionic
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END_PROVIDER
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BEGIN_PROVIDER [integer, ionic_index, (min_number_ionic:max_number_ionic,0:N_det_ref)]
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&BEGIN_PROVIDER [double precision, normalization_factor_ionic, (min_number_ionic:max_number_ionic, N_states)]
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BEGIN_DOC
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! Index of the various determinants in psi_ref according to their level of ionicity
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! ionic_index(i,0) = number of determinants in psi_ref having the degree of ionicity "i"
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! ionic_index(i,j) = index of the determinants having the degree of ionicity "i"
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END_DOC
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implicit none
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integer :: i,j,k
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integer :: n_closed_shell_cas
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double precision :: accu
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ionic_index = 0
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do i = 1, N_det_ref
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j = n_closed_shell_cas(psi_ref(1,1,i),n_int)
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ionic_index(j,0) +=1
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ionic_index(j,ionic_index(j,0)) = i
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enddo
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do i = min_number_ionic,max_number_ionic
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accu = 0.d0
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do j = 1, N_states
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do k = 1, ionic_index(i,0)
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accu += psi_ref_coef_diagonalized(ionic_index(i,k),j) * psi_ref_coef_diagonalized(ionic_index(i,k),j)
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enddo
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normalization_factor_ionic(i,j) = 1.d0/dsqrt(accu)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, H_OVB_naked, (min_number_ionic:max_number_ionic, min_number_ionic:max_number_ionic, n_states)]
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BEGIN_DOC
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! Hamiltonian matrix expressed in the basis of contracted forms in terms of ionic structures
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END_DOC
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implicit none
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integer :: i,j,istate,k,l
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double precision :: accu,hij
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do i = min_number_ionic,max_number_ionic
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do j = min_number_ionic,max_number_ionic
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do istate = 1, N_states
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accu = 0.d0
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do k = 1, ionic_index(i,0)
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do l = 1, ionic_index(j,0)
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hij = ref_hamiltonian_matrix(ionic_index(i,k),ionic_index(j,l))
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accu += psi_ref_coef_diagonalized(ionic_index(i,k),istate) * normalization_factor_ionic(i,istate) * &
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psi_ref_coef_diagonalized(ionic_index(j,l),istate) * normalization_factor_ionic(j,istate) * hij
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enddo
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enddo
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H_OVB_naked(i,j,istate) = accu
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_couples_act_orb]
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implicit none
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n_couples_act_orb = 3
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END_PROVIDER
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BEGIN_PROVIDER [integer, couples_act_orb, (n_couples_act_orb,2) ]
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implicit none
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couples_act_orb(1,1) = 20
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couples_act_orb(1,2) = 21
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couples_act_orb(2,1) = 22
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couples_act_orb(2,2) = 23
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couples_act_orb(3,1) = 24
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couples_act_orb(3,2) = 25
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END_PROVIDER
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BEGIN_PROVIDER [double precision, H_matrix_between_ionic_on_given_atom , (n_act_orb,n_act_orb)]
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implicit none
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BEGIN_DOC
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! Hamiltonian matrix elements between the various contracted functions
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! that have a negative charge on a given active orbital
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END_DOC
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integer :: i,j,k,l,jj,ii
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integer(bit_kind), allocatable :: key_1(:,:),key_2(:,:)
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double precision :: accu,hij
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double precision :: norm
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allocate (key_1(N_int,2),key_2(N_int,2))
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do i = 1, n_act_orb
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j = i ! Diagonal part
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norm = 0.d0
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accu = 0.d0
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do k = 1, n_det_ionic_on_given_atom(i)
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norm += psi_coef_mono_ionic_on_given_atom(k,i) **2
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do ii = 1, N_int
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key_1(ii,1) = psi_det_mono_ionic_on_given_atom(ii,1,k,i)
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key_1(ii,2) = psi_det_mono_ionic_on_given_atom(ii,2,k,i)
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enddo
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do l = 1, n_det_ionic_on_given_atom(j)
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do jj = 1, N_int
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key_2(jj,1) = psi_det_mono_ionic_on_given_atom(jj,1,l,j)
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key_2(jj,2) = psi_det_mono_ionic_on_given_atom(jj,2,l,j)
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enddo
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call i_H_j(key_1,key_2,N_int,hij)
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accu += psi_coef_mono_ionic_on_given_atom(l,j) * psi_coef_mono_ionic_on_given_atom(k,i) * hij
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enddo
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enddo
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H_matrix_between_ionic_on_given_atom(i,j) = accu
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do j = i+1, n_act_orb ! Extra diagonal part
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accu = 0.d0
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do k = 1, n_det_ionic_on_given_atom(i)
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do jj = 1, N_int
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key_1(jj,1) = psi_det_mono_ionic_on_given_atom(jj,1,k,i)
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key_1(jj,2) = psi_det_mono_ionic_on_given_atom(jj,2,k,i)
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enddo
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do l = 1, n_det_ionic_on_given_atom(j)
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do jj = 1, N_int
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key_2(jj,1) = psi_det_mono_ionic_on_given_atom(jj,1,l,j)
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key_2(jj,2) = psi_det_mono_ionic_on_given_atom(jj,2,l,j)
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enddo
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call i_H_j(key_1,key_2,N_int,hij)
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accu += psi_coef_mono_ionic_on_given_atom(l,j) * psi_coef_mono_ionic_on_given_atom(k,i) * hij
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enddo
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enddo
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H_matrix_between_ionic_on_given_atom(i,j) = accu
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H_matrix_between_ionic_on_given_atom(j,i) = accu
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, H_matrix_between_ionic_on_given_atom_and_others , (n_act_orb,min_number_ionic:max_number_ionic)]
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implicit none
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use bitmasks
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BEGIN_DOC
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! Hamiltonian matrix elements between the various contracted functions
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! that have a negative charge on a given active orbital
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! and all the other fully contracted OVB structures
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END_DOC
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integer :: i,j,k,l,jj,ii
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integer(bit_kind), allocatable :: key_1(:,:),key_2(:,:)
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double precision :: accu,hij
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double precision :: norm
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allocate (key_1(N_int,2),key_2(N_int,2))
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do i = 1, n_act_orb
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do j = min_number_ionic,max_number_ionic
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if(j==1)then
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H_matrix_between_ionic_on_given_atom_and_others(i,j) = 0.d0
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endif
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accu = 0.d0
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do k = 1, n_det_ionic_on_given_atom(i)
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do jj = 1, N_int
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key_1(jj,1) = psi_det_mono_ionic_on_given_atom(jj,1,k,i)
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key_1(jj,2) = psi_det_mono_ionic_on_given_atom(jj,2,k,i)
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enddo
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do l = 1, ionic_index(j,0)
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do ii = 1, N_int
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key_2(ii,1) = psi_det_ovb(ii,1,l,j)
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key_2(ii,2) = psi_det_ovb(ii,2,l,j)
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enddo
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call i_H_j(key_1,key_2,N_int,hij)
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accu += psi_coef_ovb(l,j) * psi_coef_mono_ionic_on_given_atom(k,i) * hij
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enddo
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enddo
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H_matrix_between_ionic_on_given_atom_and_others(i,j) = accu
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enddo
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enddo
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print*,'H_matrix_between_ionic_on_given_atom_and_others'
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print*,''
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do i = 1, n_act_orb
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write(*,'(I3,X,100(F16.7))'),H_matrix_between_ionic_on_given_atom_and_others(i,:)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_det_ionic_on_given_atom, (n_act_orb)]
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&BEGIN_PROVIDER [double precision, normalization_factor_ionic_on_given_atom, (n_act_orb) ]
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&BEGIN_PROVIDER [double precision, psi_coef_mono_ionic_on_given_atom, (N_det_ref,n_act_orb) ]
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&BEGIN_PROVIDER [integer(bit_kind), psi_det_mono_ionic_on_given_atom, (N_int,2,N_det_ref,n_act_orb)]
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implicit none
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use bitmasks
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BEGIN_DOC
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! number of determinants that are mono ionic with the negative charge
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! on a given atom, normalization_factor, array of determinants,and coefficients
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END_DOC
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integer :: i,j,k,l
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ionicity_level = 1
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integer :: ionicity_level
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logical :: doubly_occupied_array(n_act_orb)
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n_det_ionic_on_given_atom = 0
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normalization_factor_ionic_on_given_atom = 0.d0
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do i = 1, ionic_index(ionicity_level,0)
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call give_index_of_doubly_occ_in_active_space(psi_det(1,1,ionic_index(ionicity_level,i)),doubly_occupied_array)
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do j = 1, n_act_orb
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if(doubly_occupied_array(j))then
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n_det_ionic_on_given_atom(j) += 1
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normalization_factor_ionic_on_given_atom(j) += psi_ref_coef_diagonalized(ionic_index(1,i),1) **2
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do k = 1, N_int
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psi_det_mono_ionic_on_given_atom(k,1,n_det_ionic_on_given_atom(j),j) = psi_det(k,1,ionic_index(ionicity_level,i))
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psi_det_mono_ionic_on_given_atom(k,2,n_det_ionic_on_given_atom(j),j) = psi_det(k,2,ionic_index(ionicity_level,i))
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enddo
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psi_coef_mono_ionic_on_given_atom(n_det_ionic_on_given_atom(j),j) = psi_ref_coef_diagonalized(ionic_index(1,i),1)
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endif
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enddo
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enddo
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integer :: i_count
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i_count = 0
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do j = 1, n_act_orb
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i_count += n_det_ionic_on_given_atom(j)
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normalization_factor_ionic_on_given_atom(j) = 1.d0/dsqrt(normalization_factor_ionic_on_given_atom(j))
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enddo
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if(i_count.ne.ionic_index(ionicity_level,0))then
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print*,'PB with n_det_ionic_on_given_atom'
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print*,'i_count = ',i_count
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print*,'ionic_index(ionicity_level,0)',ionic_index(ionicity_level,0)
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stop
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endif
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do j = 1, n_act_orb
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do i = 1, n_det_ionic_on_given_atom(j)
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psi_coef_mono_ionic_on_given_atom(i,j) = psi_coef_mono_ionic_on_given_atom(i,j) * normalization_factor_ionic_on_given_atom(j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), psi_det_ovb, (N_int,2,N_det_ref,min_number_ionic:max_number_ionic)]
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&BEGIN_PROVIDER [double precision, psi_coef_ovb, (N_det_ref,min_number_ionic:max_number_ionic) ]
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implicit none
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BEGIN_DOC
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! Array of the determinants belonging to each ovb structures (neutral, mono ionic, bi ionic etc ...)
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! together with the arrays of coefficients
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END_DOC
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integer :: i,j,k,l
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use bitmasks
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integer :: ionicity_level,i_count
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double precision :: accu
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do ionicity_level = min_number_ionic,max_number_ionic
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accu = 0.d0
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do i = 1, ionic_index(ionicity_level,0)
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do j = 1, N_int
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psi_det_ovb(j,1,i,ionicity_level) = psi_det(j,1,ionic_index(ionicity_level,i))
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psi_det_ovb(j,2,i,ionicity_level) = psi_det(j,2,ionic_index(ionicity_level,i))
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enddo
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psi_coef_ovb(i,ionicity_level) = psi_ref_coef_diagonalized(ionic_index(ionicity_level,i),1) * normalization_factor_ionic(ionicity_level,1)
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accu += psi_coef_ovb(i,ionicity_level)**2
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enddo
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accu = 1.d0/dsqrt(accu)
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do i = 1, ionic_index(ionicity_level,0)
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psi_coef_ovb(i,ionicity_level) = psi_coef_ovb(i,ionicity_level) * accu
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enddo
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accu = 0.d0
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do i = 1, ionic_index(ionicity_level,0)
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accu += psi_coef_ovb(i,ionicity_level) **2
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, H_matrix_psi_det_ovb, (min_number_ionic:max_number_ionic,min_number_ionic:max_number_ionic)]
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implicit none
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BEGIN_DOC
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! H matrix between the fully contracted OVB forms
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END_DOC
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integer :: i,j,k,l,jj,ii
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integer(bit_kind), allocatable :: key_1(:,:),key_2(:,:)
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use bitmasks
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double precision :: accu,hij
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double precision :: norm
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allocate (key_1(N_int,2),key_2(N_int,2))
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do i = min_number_ionic,max_number_ionic
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do j = min_number_ionic,max_number_ionic
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accu = 0.d0
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do k = 1, ionic_index(i,0)
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do ii = 1, N_int
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key_1(ii,1) = psi_det_ovb(ii,1,k,i)
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key_1(ii,2) = psi_det_ovb(ii,2,k,i)
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enddo
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do l = 1, ionic_index(j,0)
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do ii = 1, N_int
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key_2(ii,1) = psi_det_ovb(ii,1,l,j)
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key_2(ii,2) = psi_det_ovb(ii,2,l,j)
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enddo
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call i_H_j(key_1,key_2,N_int,hij)
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accu += psi_coef_ovb(l,j) * psi_coef_ovb(k,i) * hij
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enddo
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enddo
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H_matrix_psi_det_ovb(i,j) = accu
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, number_first_ionic_couples]
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&BEGIN_PROVIDER [logical , is_a_first_ionic_couple, (N_det_ref)]
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&BEGIN_PROVIDER [double precision, normalization_factor_special_first_ionic, (2)]
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implicit none
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BEGIN_DOC
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! Number of determinants belonging to the class of first ionic
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! AND that have a couple of positive/negative charge belonging
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! to a couple of orbital couples_act_orb
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! If is_a_first_ionic_couple(i) = .True. then this determinant is a first ionic
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! and have a couple of positive/negative charge belonging
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! to a couple of orbital couples_act_orb
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! normalization factor (1) = 1/(sum c_i^2 .with. is_a_first_ionic_couple(i) = .True.)
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! normalization factor (2) = 1/(sum c_i^2 .with. is_a_first_ionic_couple(i) = .False.)
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END_DOC
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integer :: i,j
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use bitmasks
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number_first_ionic_couples = 0
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integer :: ionicity_level
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logical :: couples_out(0:n_couples_act_orb)
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integer(bit_kind) :: key_tmp(N_int,2)
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ionicity_level = 1
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normalization_factor_special_first_ionic = 0.d0
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do i = 1, ionic_index(ionicity_level,0)
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do j = 1, N_int
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key_tmp(j,1) = psi_det(j,1,ionic_index(ionicity_level,i))
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key_tmp(j,2) = psi_det(j,2,ionic_index(ionicity_level,i))
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enddo
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call doubly_occ_empty_in_couple(key_tmp,n_couples_act_orb,couples_act_orb,couples_out)
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if(couples_out(0))then
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number_first_ionic_couples +=1
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is_a_first_ionic_couple(i) = .True.
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normalization_factor_special_first_ionic(1) += psi_ref_coef_diagonalized(ionic_index(1,i),1) **2
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else
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is_a_first_ionic_couple(i) = .False.
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normalization_factor_special_first_ionic(2) += psi_ref_coef_diagonalized(ionic_index(1,i),1) **2
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endif
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enddo
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normalization_factor_special_first_ionic(1) = 1.d0/dsqrt(normalization_factor_special_first_ionic(1))
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normalization_factor_special_first_ionic(2) = 1.d0/dsqrt(normalization_factor_special_first_ionic(2))
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print*,'number_first_ionic_couples = ',number_first_ionic_couples
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END_PROVIDER
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BEGIN_PROVIDER [integer, number_neutral_no_hund_couples]
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&BEGIN_PROVIDER [logical , is_a_neutral_no_hund_couple, (N_det_ref)]
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&BEGIN_PROVIDER [double precision, normalization_factor_neutra_no_hund_couple, (2)]
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&BEGIN_PROVIDER [double precision, ratio_hund_no_hund ]
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implicit none
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BEGIN_DOC
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! Number of determinants belonging to the class of neutral determinants
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! AND that have a couple of alpha beta electrons in couple of orbital couples_act_orb
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! If is_a_neutral_no_hund_couple(i) = .True. then this determinant is a neutral determinants
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! and have a a couple of alpha beta electrons in couple of orbital couples_act_orb
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! normalization factor (1) = 1/sqrt(sum c_i^2 .with. is_a_neutral_no_hund_couple(i) = .True.)
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! normalization factor (2) = 1/sqrt(sum c_i^2 .with. is_a_neutral_no_hund_couple(i) = .False.)
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END_DOC
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integer :: i,j
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use bitmasks
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number_neutral_no_hund_couples = 0
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integer :: ionicity_level
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logical :: couples_out(0:n_couples_act_orb)
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integer(bit_kind) :: key_tmp(N_int,2)
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integer :: ifirst_hund,ifirst_no_hund
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double precision :: coef_ref_hund,coef_ref_no_hund
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ifirst_hund = 0
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ifirst_no_hund = 0
|
|
ionicity_level = 0
|
|
normalization_factor_neutra_no_hund_couple = 0.d0
|
|
do i = 1, ionic_index(ionicity_level,0)
|
|
do j = 1, N_int
|
|
key_tmp(j,1) = psi_det(j,1,ionic_index(ionicity_level,i))
|
|
key_tmp(j,2) = psi_det(j,2,ionic_index(ionicity_level,i))
|
|
enddo
|
|
call neutral_no_hund_in_couple(key_tmp,n_couples_act_orb,couples_act_orb,couples_out)
|
|
if(couples_out(0))then
|
|
if(ifirst_no_hund == 0)then
|
|
coef_ref_no_hund = psi_ref_coef_diagonalized(ionic_index(ionicity_level,i),1)
|
|
ifirst_no_hund = 1
|
|
endif
|
|
number_neutral_no_hund_couples +=1
|
|
is_a_neutral_no_hund_couple(i) = .True.
|
|
normalization_factor_neutra_no_hund_couple(1) += psi_ref_coef_diagonalized(ionic_index(ionicity_level,i),1) **2
|
|
else
|
|
if(ifirst_hund == 0)then
|
|
coef_ref_hund = psi_ref_coef_diagonalized(ionic_index(ionicity_level,i),1)
|
|
ifirst_hund = 1
|
|
endif
|
|
is_a_neutral_no_hund_couple(i) = .False.
|
|
normalization_factor_neutra_no_hund_couple(2) += psi_ref_coef_diagonalized(ionic_index(ionicity_level,i),1) **2
|
|
endif
|
|
enddo
|
|
ratio_hund_no_hund = coef_ref_no_hund/coef_ref_hund
|
|
|
|
normalization_factor_neutra_no_hund_couple(1) = 1.d0/dsqrt(normalization_factor_neutra_no_hund_couple(1))
|
|
normalization_factor_neutra_no_hund_couple(2) = 1.d0/dsqrt(normalization_factor_neutra_no_hund_couple(2))
|
|
print*,'number_neutral_no_hund_couples = ',number_neutral_no_hund_couples
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, H_OVB_naked_first_ionic, (2,min_number_ionic:max_number_ionic,n_states)]
|
|
&BEGIN_PROVIDER [double precision, H_OVB_naked_first_ionic_between_ionic, (2,2,n_states)]
|
|
BEGIN_DOC
|
|
! H_OVB_naked_first_ionic(1,i) = H_matrix element between the first ionic determinants belonging to is_a_first_ionic_couple = True
|
|
! and the contracted ith ionic form
|
|
! if i == 1 not defined
|
|
! H_OVB_naked_first_ionic(2,i) = H_matrix element between the first ionic determinants belonging to is_a_first_ionic_couple = False
|
|
! and the contracted ith ionic form
|
|
! if i == 1 not defined
|
|
! H_OVB_naked_first_ionic_between_ionic(1,1) = H_matrix element between the first ionic determinants belonging to is_a_first_ionic_couple = True
|
|
! and the first ionic determinants belonging to is_a_first_ionic_couple = True
|
|
! H_OVB_naked_first_ionic_between_ionic(1,2) = H_matrix element between the first ionic determinants belonging to is_a_first_ionic_couple = True
|
|
! and the first ionic determinants belonging to is_a_first_ionic_couple = False
|
|
! H_OVB_naked_first_ionic_between_ionic(2,2) = H_matrix element between the first ionic determinants belonging to is_a_first_ionic_couple = False
|
|
! and the first ionic determinants belonging to is_a_first_ionic_couple = False
|
|
END_DOC
|
|
implicit none
|
|
integer :: i,j,istate,k,l
|
|
double precision :: accu_1,accu_2,hij
|
|
H_OVB_naked_first_ionic = 0.d0
|
|
H_OVB_naked_first_ionic_between_ionic = 0.d0
|
|
i = 1
|
|
do j = min_number_ionic,max_number_ionic
|
|
if(j==1)cycle
|
|
do istate = 1, N_states
|
|
accu_1 = 0.d0
|
|
accu_2 = 0.d0
|
|
do k = 1, ionic_index(i,0)
|
|
if(is_a_first_ionic_couple(k))then
|
|
do l = 1, ionic_index(j,0)
|
|
hij = ref_hamiltonian_matrix(ionic_index(i,k),ionic_index(j,l))
|
|
accu_1 += psi_ref_coef_diagonalized(ionic_index(i,k),istate) * normalization_factor_special_first_ionic(1) * &
|
|
psi_ref_coef_diagonalized(ionic_index(j,l),istate) * normalization_factor_ionic(j,istate) * hij
|
|
enddo
|
|
else
|
|
do l = 1, ionic_index(j,0)
|
|
hij = ref_hamiltonian_matrix(ionic_index(i,k),ionic_index(j,l))
|
|
accu_2 += psi_ref_coef_diagonalized(ionic_index(i,k),istate) * normalization_factor_special_first_ionic(2) * &
|
|
psi_ref_coef_diagonalized(ionic_index(j,l),istate) * normalization_factor_ionic(j,istate) * hij
|
|
enddo
|
|
endif
|
|
enddo
|
|
H_OVB_naked_first_ionic(1,j,istate) = accu_1
|
|
H_OVB_naked_first_ionic(2,j,istate) = accu_2
|
|
enddo
|
|
enddo
|
|
|
|
|
|
do istate = 1, N_states
|
|
accu_1 = 0.d0
|
|
accu_2 = 0.d0
|
|
integer :: i_count
|
|
i_count = 0
|
|
do k = 1, ionic_index(1,0)
|
|
do l = 1, ionic_index(1,0)
|
|
hij = ref_hamiltonian_matrix(ionic_index(1,k),ionic_index(1,l))
|
|
accu_1 = hij * psi_ref_coef_diagonalized(ionic_index(1,k),istate) * psi_ref_coef_diagonalized(ionic_index(1,l),istate)
|
|
if(is_a_first_ionic_couple(k).and. is_a_first_ionic_couple(l))then
|
|
H_OVB_naked_first_ionic_between_ionic(1,1,istate) += accu_1 * normalization_factor_special_first_ionic(1) **2
|
|
elseif(is_a_first_ionic_couple(k).and. .not.is_a_first_ionic_couple(l))then
|
|
i_count += 1
|
|
H_OVB_naked_first_ionic_between_ionic(1,2,istate) += accu_1 * &
|
|
normalization_factor_special_first_ionic(1) *normalization_factor_special_first_ionic(2)
|
|
! elseif(is_a_first_ionic_couple(l).and. .not.is_a_first_ionic_couple(k))then
|
|
! i_count += 1
|
|
! H_OVB_naked_first_ionic_between_ionic(1,2,istate) += accu_1 * &
|
|
! normalization_factor_special_first_ionic(1) *normalization_factor_special_first_ionic(2)
|
|
elseif(.not.is_a_first_ionic_couple(k).and. .not.is_a_first_ionic_couple(l))then
|
|
H_OVB_naked_first_ionic_between_ionic(2,2,istate) += accu_1 * normalization_factor_special_first_ionic(2) **2
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'i_count = ',i_count
|
|
print*,'number_first_ionic_couples**2 = ',ionic_index(1,0) * number_first_ionic_couples
|
|
|
|
double precision :: convert_hartree_ev
|
|
convert_hartree_ev = 27.211399d0
|
|
print*,'Special H matrix'
|
|
do i = 1,2
|
|
write(*,'(I4,X,10(F16.8 ,4X))')i, H_OVB_naked_first_ionic(i,:,1)
|
|
enddo
|
|
|
|
print*,'Special H matrix bis'
|
|
do i = 1,2
|
|
write(*,'(I4,X,10(F16.8 ,4X))')i, H_OVB_naked_first_ionic_between_ionic(i,:,1)
|
|
enddo
|
|
|
|
|
|
END_PROVIDER
|
|
|