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https://github.com/LCPQ/quantum_package
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KS LDA is okay
This commit is contained in:
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5b8175e818
commit
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@ -1,25 +1,54 @@
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double precision function ex_lda(rho)
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subroutine ex_lda(rho_a,rho_b,ex,vx_a,vx_b)
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include 'constants.include.F'
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implicit none
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double precision, intent(in) :: rho
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ex_lda = cst_lda * rho**(c_4_3)
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double precision, intent(in) :: rho_a,rho_b
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double precision, intent(out) :: ex,vx_a,vx_b
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double precision :: tmp_a,tmp_b
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tmp_a = rho_a**(c_1_3)
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tmp_b = rho_b**(c_1_3)
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ex = cst_lda * (tmp_a*tmp_a*tmp_a*tmp_a + tmp_b*tmp_b*tmp_b*tmp_b)
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vx_a = cst_lda * c_4_3 * tmp_a
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vx_b = cst_lda * c_4_3 * tmp_b
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end
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BEGIN_PROVIDER [double precision, lda_exchange, (N_states)]
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BEGIN_PROVIDER [double precision, lda_exchange, (N_states)]
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&BEGIN_PROVIDER [double precision, lda_ex_potential_alpha_ao,(ao_num_align,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, lda_ex_potential_beta_ao,(ao_num_align,ao_num,N_states)]
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implicit none
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integer :: i,j,k,l
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double precision :: ex_lda
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integer :: m,n
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double precision :: aos_array(ao_num)
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double precision :: r(3)
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lda_ex_potential_alpha_ao = 0.d0
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lda_ex_potential_beta_ao = 0.d0
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do l = 1, N_states
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lda_exchange(l) = 0.d0
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do j = 1, nucl_num
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do i = 1, n_points_radial_grid
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do k = 1, n_points_integration_angular
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lda_exchange(l) += final_weight_functions_at_grid_points(k,i,j) * &
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(ex_lda(one_body_dm_mo_alpha_at_grid_points(k,i,j,l)) + ex_lda(one_body_dm_mo_beta_at_grid_points(k,i,j,l)))
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double precision :: rho_a,rho_b,ex
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double precision :: vx_a,vx_b
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rho_a = one_body_dm_mo_alpha_at_grid_points(k,i,j,l)
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rho_b = one_body_dm_mo_beta_at_grid_points(k,i,j,l)
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call ex_lda(rho_a,rho_b,ex,vx_a,vx_b)
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lda_exchange(l) += final_weight_functions_at_grid_points(k,i,j) * ex
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r(1) = grid_points_per_atom(1,k,i,j)
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r(2) = grid_points_per_atom(2,k,i,j)
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r(3) = grid_points_per_atom(3,k,i,j)
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call give_all_aos_at_r(r,aos_array)
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do m = 1, ao_num
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! lda_ex_potential_ao(m,m,l) += (vx_a + vx_b) * aos_array(m)*aos_array(m)
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do n = 1, ao_num
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lda_ex_potential_alpha_ao(m,n,l) += (vx_a ) * aos_array(m)*aos_array(n) * final_weight_functions_at_grid_points(k,i,j)
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lda_ex_potential_beta_ao(m,n,l) += (vx_b) * aos_array(m)*aos_array(n) * final_weight_functions_at_grid_points(k,i,j)
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enddo
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enddo
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enddo
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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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54
plugins/Kohn_Sham/EZFIO.cfg
Normal file
54
plugins/Kohn_Sham/EZFIO.cfg
Normal file
@ -0,0 +1,54 @@
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[thresh_scf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy
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interface: ezfio,provider,ocaml
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default: 1.e-10
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[exchange_functional]
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type: character*(256)
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doc: name of the exchange functional
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interface: ezfio, provider, ocaml
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default: "LDA"
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[correlation_functional]
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type: character*(256)
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doc: name of the correlation functional
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interface: ezfio, provider, ocaml
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default: "LDA"
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[HF_exchange]
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type: double precision
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doc: Percentage of HF exchange in the DFT model
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interface: ezfio,provider,ocaml
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default: 0.
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[n_it_scf_max]
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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interface: ezfio,provider,ocaml
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default: 200
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[level_shift]
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type: Positive_float
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doc: Energy shift on the virtual MOs to improve SCF convergence
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interface: ezfio,provider,ocaml
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default: 0.5
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[mo_guess_type]
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type: MO_guess
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doc: Initial MO guess. Can be [ Huckel | HCore ]
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interface: ezfio,provider,ocaml
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default: Huckel
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[energy]
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type: double precision
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doc: Calculated HF energy
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interface: ezfio
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[no_oa_or_av_opt]
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type: logical
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doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
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interface: ezfio,provider,ocaml
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default: False
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468
plugins/Kohn_Sham/Fock_matrix.irp.f
Normal file
468
plugins/Kohn_Sham/Fock_matrix.irp.f
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@ -0,0 +1,468 @@
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BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis.
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! For open shells, the ROHF Fock Matrix is
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!
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! | F-K | F + K/2 | F |
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! |---------------------------------|
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! | F + K/2 | F | F - K/2 |
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! |---------------------------------|
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! | F | F - K/2 | F + K |
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!
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! F = 1/2 (Fa + Fb)
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!
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! K = Fb - Fa
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!
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END_DOC
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integer :: i,j,n
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if (elec_alpha_num == elec_beta_num) then
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Fock_matrix_mo = Fock_matrix_alpha_mo
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else
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do j=1,elec_beta_num
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! F-K
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do i=1,elec_beta_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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- (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F+K/2
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do i=elec_beta_num+1,elec_alpha_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F
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do i=elec_alpha_num+1, mo_tot_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
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enddo
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enddo
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do j=elec_beta_num+1,elec_alpha_num
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! F+K/2
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do i=1,elec_beta_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F
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do i=elec_beta_num+1,elec_alpha_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
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enddo
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! F-K/2
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do i=elec_alpha_num+1, mo_tot_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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enddo
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do j=elec_alpha_num+1, mo_tot_num
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! F
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do i=1,elec_beta_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
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enddo
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! F-K/2
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do i=elec_beta_num+1,elec_alpha_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F+K
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do i=elec_alpha_num+1,mo_tot_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) &
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+ (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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enddo
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endif
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do i = 1, mo_tot_num
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Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ]
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implicit none
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BEGIN_DOC
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! Alpha Fock matrix in AO basis set
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END_DOC
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integer :: i,j
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do j=1,ao_num
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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Fock_matrix_alpha_ao(i,j) = Fock_matrix_alpha_no_xc_ao(i,j) + ao_potential_alpha_xc(i,j)
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Fock_matrix_beta_ao (i,j) = Fock_matrix_beta_no_xc_ao(i,j) + ao_potential_beta_xc(i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_no_xc_ao, (ao_num_align, ao_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_no_xc_ao, (ao_num_align, ao_num) ]
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implicit none
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BEGIN_DOC
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! Mono electronic an Coulomb matrix in AO basis set
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END_DOC
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integer :: i,j
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do j=1,ao_num
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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Fock_matrix_alpha_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
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Fock_matrix_beta_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ]
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use map_module
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implicit none
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BEGIN_DOC
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! Alpha Fock matrix in AO basis set
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END_DOC
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integer :: i,j,k,l,k1,r,s
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integer :: i0,j0,k0,l0
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integer*8 :: p,q
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double precision :: integral, c0, c1, c2
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double precision :: ao_bielec_integral, local_threshold
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double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
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double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp
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ao_bi_elec_integral_alpha = 0.d0
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ao_bi_elec_integral_beta = 0.d0
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if (do_direct_integrals) then
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
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!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
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!$OMP local_threshold)&
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!$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
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!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
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!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
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allocate(keys(1), values(1))
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allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), &
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ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num))
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ao_bi_elec_integral_alpha_tmp = 0.d0
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ao_bi_elec_integral_beta_tmp = 0.d0
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q = ao_num*ao_num*ao_num*ao_num
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!$OMP DO SCHEDULE(dynamic)
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do p=1_8,q
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call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
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if ( (kk(1)>ao_num).or. &
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(ii(1)>ao_num).or. &
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(jj(1)>ao_num).or. &
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(ll(1)>ao_num) ) then
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cycle
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endif
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k = kk(1)
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i = ii(1)
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l = ll(1)
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j = jj(1)
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if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
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< ao_integrals_threshold) then
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cycle
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endif
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local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j)
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if (local_threshold < ao_integrals_threshold) then
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cycle
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endif
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i0 = i
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j0 = j
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k0 = k
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l0 = l
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values(1) = 0.d0
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local_threshold = ao_integrals_threshold/local_threshold
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do k2=1,8
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if (kk(k2)==0) then
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cycle
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endif
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i = ii(k2)
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j = jj(k2)
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k = kk(k2)
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l = ll(k2)
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c0 = HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)
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c1 = HF_density_matrix_ao_alpha(k,i)
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c2 = HF_density_matrix_ao_beta(k,i)
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if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then
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cycle
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endif
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if (values(1) == 0.d0) then
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values(1) = ao_bielec_integral(k0,l0,i0,j0)
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endif
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integral = c0 * values(1)
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ao_bi_elec_integral_alpha_tmp(i,j) += integral
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ao_bi_elec_integral_beta_tmp (i,j) += integral
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integral = values(1)
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ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral
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ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
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!$OMP END CRITICAL
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!$OMP CRITICAL
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ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
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!$OMP END CRITICAL
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deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
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!$OMP END PARALLEL
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else
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PROVIDE ao_bielec_integrals_in_map
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integer(omp_lock_kind) :: lck(ao_num)
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integer*8 :: i8
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integer :: ii(8), jj(8), kk(8), ll(8), k2
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integer(cache_map_size_kind) :: n_elements_max, n_elements
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integer(key_kind), allocatable :: keys(:)
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double precision, allocatable :: values(:)
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
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! !$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
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! !$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
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! !$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta,HF_exchange)
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call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
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allocate(keys(n_elements_max), values(n_elements_max))
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allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), &
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ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num))
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ao_bi_elec_integral_alpha_tmp = 0.d0
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ao_bi_elec_integral_beta_tmp = 0.d0
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! !OMP DO SCHEDULE(dynamic)
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! !DIR$ NOVECTOR
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do i8=0_8,ao_integrals_map%map_size
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n_elements = n_elements_max
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call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
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do k1=1,n_elements
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call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
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do k2=1,8
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if (kk(k2)==0) then
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cycle
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endif
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i = ii(k2)
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j = jj(k2)
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k = kk(k2)
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l = ll(k2)
|
||||
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1)
|
||||
ao_bi_elec_integral_alpha_tmp(i,j) += integral
|
||||
ao_bi_elec_integral_beta_tmp (i,j) += integral
|
||||
integral = values(k1)
|
||||
ao_bi_elec_integral_alpha_tmp(l,j) -= HF_exchange * (HF_density_matrix_ao_alpha(k,i) * integral)
|
||||
ao_bi_elec_integral_beta_tmp (l,j) -= HF_exchange * (HF_density_matrix_ao_beta (k,i) * integral)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
! !$OMP END DO NOWAIT
|
||||
! !$OMP CRITICAL
|
||||
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
|
||||
! !$OMP END CRITICAL
|
||||
! !$OMP CRITICAL
|
||||
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
|
||||
! !$OMP END CRITICAL
|
||||
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
|
||||
! !$OMP END PARALLEL
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis
|
||||
END_DOC
|
||||
double precision, allocatable :: T(:,:)
|
||||
allocate ( T(ao_num_align,mo_tot_num) )
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
||||
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
|
||||
1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, T, ao_num_align)
|
||||
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
|
||||
1.d0, mo_coef,size(mo_coef,1), &
|
||||
T, size(T,1), &
|
||||
0.d0, Fock_matrix_alpha_mo, mo_tot_num_align)
|
||||
deallocate(T)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis
|
||||
END_DOC
|
||||
double precision, allocatable :: T(:,:)
|
||||
allocate ( T(ao_num_align,mo_tot_num) )
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
||||
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
|
||||
1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, T, ao_num_align)
|
||||
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
|
||||
1.d0, mo_coef,size(mo_coef,1), &
|
||||
T, size(T,1), &
|
||||
0.d0, Fock_matrix_beta_mo, mo_tot_num_align)
|
||||
deallocate(T)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, HF_energy ]
|
||||
&BEGIN_PROVIDER [ double precision, two_electron_energy]
|
||||
&BEGIN_PROVIDER [ double precision, one_electron_energy]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Hartree-Fock energy
|
||||
END_DOC
|
||||
HF_energy = nuclear_repulsion
|
||||
|
||||
integer :: i,j
|
||||
double precision :: accu_mono,accu_fock
|
||||
one_electron_energy = 0.d0
|
||||
two_electron_energy = 0.d0
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
two_electron_energy += 0.5d0 * ( ao_bi_elec_integral_alpha(i,j) * HF_density_matrix_ao_alpha(i,j) &
|
||||
+ao_bi_elec_integral_beta(i,j) * HF_density_matrix_ao_beta(i,j) )
|
||||
one_electron_energy += ao_mono_elec_integral(i,j) * (HF_density_matrix_ao_alpha(i,j) + HF_density_matrix_ao_beta (i,j) )
|
||||
enddo
|
||||
enddo
|
||||
print*, 'one_electron_energy = ',one_electron_energy
|
||||
print*, 'two_electron_energy = ',two_electron_energy
|
||||
print*, 'e_exchange_dft = ',(1.d0 - HF_exchange) * e_exchange_dft
|
||||
!print*, 'accu_cor = ',e_correlation_dft
|
||||
HF_energy += (1.d0 - HF_exchange) * e_exchange_dft + e_correlation_dft + one_electron_energy + two_electron_energy
|
||||
!print*, 'HF_energy '
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix in AO basis set
|
||||
END_DOC
|
||||
|
||||
if ( (elec_alpha_num == elec_beta_num).and. &
|
||||
(level_shift == 0.) ) &
|
||||
then
|
||||
integer :: i,j
|
||||
do j=1,ao_num
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,ao_num_align
|
||||
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
double precision, allocatable :: T(:,:), M(:,:)
|
||||
integer :: ierr
|
||||
! F_ao = S C F_mo C^t S
|
||||
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr)
|
||||
if (ierr /=0 ) then
|
||||
print *, irp_here, ' : allocation failed'
|
||||
endif
|
||||
|
||||
! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num)
|
||||
! -> M(ao_num,mo_tot_num)
|
||||
call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
|
||||
! M(ao_num,mo_tot_num) . Fock_matrix_mo (mo_tot_num,mo_tot_num)
|
||||
! -> T(ao_num,mo_tot_num)
|
||||
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
Fock_matrix_mo, size(Fock_matrix_mo,1), &
|
||||
0.d0, &
|
||||
T, size(T,1))
|
||||
|
||||
! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num)
|
||||
! -> M(ao_num,ao_num)
|
||||
call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, &
|
||||
T, size(T,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
|
||||
! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num)
|
||||
! -> Fock_matrix_ao(ao_num,ao_num)
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
0.d0, &
|
||||
Fock_matrix_ao, size(Fock_matrix_ao,1))
|
||||
|
||||
|
||||
deallocate(T)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
|
||||
implicit none
|
||||
integer, intent(in) :: LDFMO ! size(FMO,1)
|
||||
integer, intent(in) :: LDFAO ! size(FAO,1)
|
||||
double precision, intent(in) :: FMO(LDFMO,*)
|
||||
double precision, intent(out) :: FAO(LDFAO,*)
|
||||
|
||||
double precision, allocatable :: T(:,:), M(:,:)
|
||||
integer :: ierr
|
||||
! F_ao = S C F_mo C^t S
|
||||
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr)
|
||||
if (ierr /=0 ) then
|
||||
print *, irp_here, ' : allocation failed'
|
||||
endif
|
||||
|
||||
! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num)
|
||||
! -> M(ao_num,mo_tot_num)
|
||||
call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
|
||||
! M(ao_num,mo_tot_num) . FMO (mo_tot_num,mo_tot_num)
|
||||
! -> T(ao_num,mo_tot_num)
|
||||
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
FMO, size(FMO,1), &
|
||||
0.d0, &
|
||||
T, size(T,1))
|
||||
|
||||
! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num)
|
||||
! -> M(ao_num,ao_num)
|
||||
call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, &
|
||||
T, size(T,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
|
||||
! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num)
|
||||
! -> Fock_matrix_ao(ao_num,ao_num)
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
0.d0, &
|
||||
FAO, size(FAO,1))
|
||||
deallocate(T,M)
|
||||
end
|
||||
|
41
plugins/Kohn_Sham/HF_density_matrix_ao.irp.f
Normal file
41
plugins/Kohn_Sham/HF_density_matrix_ao.irp.f
Normal file
@ -0,0 +1,41 @@
|
||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! S^-1 x Alpha density matrix in the AO basis x S^-1
|
||||
END_DOC
|
||||
|
||||
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! S^-1 Beta density matrix in the AO basis x S^-1
|
||||
END_DOC
|
||||
|
||||
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! S^-1 Density matrix in the AO basis S^-1
|
||||
END_DOC
|
||||
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
|
||||
if (elec_alpha_num== elec_beta_num) then
|
||||
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha
|
||||
else
|
||||
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1))
|
||||
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
54
plugins/Kohn_Sham/KS_SCF.irp.f
Normal file
54
plugins/Kohn_Sham/KS_SCF.irp.f
Normal file
@ -0,0 +1,54 @@
|
||||
program scf
|
||||
BEGIN_DOC
|
||||
! Produce `Hartree_Fock` MO orbital
|
||||
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
||||
! output: hartree_fock.energy
|
||||
! optional: mo_basis.mo_coef
|
||||
END_DOC
|
||||
call create_guess
|
||||
call orthonormalize_mos
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine create_guess
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Create an MO guess if no MOs are present in the EZFIO directory
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_mo_basis_mo_coef(exists)
|
||||
if (.not.exists) then
|
||||
if (mo_guess_type == "HCore") then
|
||||
mo_coef = ao_ortho_lowdin_coef
|
||||
TOUCH mo_coef
|
||||
mo_label = 'Guess'
|
||||
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
|
||||
SOFT_TOUCH mo_coef mo_label
|
||||
else if (mo_guess_type == "Huckel") then
|
||||
call huckel_guess
|
||||
else
|
||||
print *, 'Unrecognized MO guess type : '//mo_guess_type
|
||||
stop 1
|
||||
endif
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine run
|
||||
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Run SCF calculation
|
||||
END_DOC
|
||||
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem
|
||||
double precision :: E0
|
||||
integer :: i_it, i, j, k
|
||||
|
||||
E0 = HF_energy
|
||||
|
||||
mo_label = "Canonical"
|
||||
call damping_SCF
|
||||
|
||||
end
|
1
plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Integrals_Bielec MOGuess Bitmask DFT_Utils
|
132
plugins/Kohn_Sham/damping_SCF.irp.f
Normal file
132
plugins/Kohn_Sham/damping_SCF.irp.f
Normal file
@ -0,0 +1,132 @@
|
||||
subroutine damping_SCF
|
||||
implicit none
|
||||
double precision :: E
|
||||
double precision, allocatable :: D_alpha(:,:), D_beta(:,:)
|
||||
double precision :: E_new
|
||||
double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:)
|
||||
double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:)
|
||||
double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min
|
||||
|
||||
integer :: i,j,k
|
||||
logical :: saving
|
||||
character :: save_char
|
||||
|
||||
allocate( &
|
||||
D_alpha( ao_num_align, ao_num ), &
|
||||
D_beta( ao_num_align, ao_num ), &
|
||||
F_new( ao_num_align, ao_num ), &
|
||||
D_new_alpha( ao_num_align, ao_num ), &
|
||||
D_new_beta( ao_num_align, ao_num ), &
|
||||
delta_alpha( ao_num_align, ao_num ), &
|
||||
delta_beta( ao_num_align, ao_num ))
|
||||
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j)
|
||||
D_beta (i,j) = HF_density_matrix_ao_beta (i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
call write_time(output_hartree_fock)
|
||||
|
||||
write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') &
|
||||
'====','================','================','================', '===='
|
||||
write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') &
|
||||
' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save'
|
||||
write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') &
|
||||
'====','================','================','================', '===='
|
||||
|
||||
E = HF_energy + 1.d0
|
||||
E_min = HF_energy
|
||||
delta_D = 0.d0
|
||||
do k=1,n_it_scf_max
|
||||
|
||||
delta_E = HF_energy - E
|
||||
E = HF_energy
|
||||
|
||||
if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
|
||||
exit
|
||||
endif
|
||||
|
||||
saving = E < E_min
|
||||
if (saving) then
|
||||
call save_mos
|
||||
save_char = 'X'
|
||||
E_min = E
|
||||
else
|
||||
save_char = ' '
|
||||
endif
|
||||
|
||||
write(output_hartree_fock,'(I4,1X,F16.10, 1X, F16.10, 1X, F16.10, 3X, A )') &
|
||||
k, E, delta_E, delta_D, save_char
|
||||
|
||||
D_alpha = HF_density_matrix_ao_alpha
|
||||
D_beta = HF_density_matrix_ao_beta
|
||||
mo_coef = eigenvectors_fock_matrix_mo
|
||||
TOUCH mo_coef
|
||||
|
||||
D_new_alpha = HF_density_matrix_ao_alpha
|
||||
D_new_beta = HF_density_matrix_ao_beta
|
||||
F_new = Fock_matrix_ao
|
||||
E_new = HF_energy
|
||||
|
||||
delta_alpha = D_new_alpha - D_alpha
|
||||
delta_beta = D_new_beta - D_beta
|
||||
|
||||
lambda = .5d0
|
||||
E_half = 0.d0
|
||||
do while (E_half > E)
|
||||
HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha
|
||||
HF_density_matrix_ao_beta = D_beta + lambda * delta_beta
|
||||
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
|
||||
mo_coef = eigenvectors_fock_matrix_mo
|
||||
TOUCH mo_coef
|
||||
E_half = HF_energy
|
||||
if ((E_half > E).and.(E_new < E)) then
|
||||
lambda = 1.d0
|
||||
exit
|
||||
else if ((E_half > E).and.(lambda > 5.d-4)) then
|
||||
lambda = 0.5d0 * lambda
|
||||
E_new = E_half
|
||||
else
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
||||
a = (E_new + E - 2.d0*E_half)*2.d0
|
||||
b = -E_new - 3.d0*E + 4.d0*E_half
|
||||
lambda = -lambda*b/(a+1.d-16)
|
||||
D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha
|
||||
D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta
|
||||
delta_E = HF_energy - E
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
delta_D = delta_D + &
|
||||
(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + &
|
||||
(D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j))
|
||||
enddo
|
||||
enddo
|
||||
delta_D = dsqrt(delta_D/dble(ao_num)**2)
|
||||
HF_density_matrix_ao_alpha = D_alpha
|
||||
HF_density_matrix_ao_beta = D_beta
|
||||
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
|
||||
mo_coef = eigenvectors_fock_matrix_mo
|
||||
TOUCH mo_coef
|
||||
|
||||
|
||||
enddo
|
||||
write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '===='
|
||||
write(output_hartree_fock,*)
|
||||
|
||||
if(.not.no_oa_or_av_opt)then
|
||||
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1)
|
||||
endif
|
||||
|
||||
call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy')
|
||||
call ezfio_set_hartree_fock_energy(E_min)
|
||||
|
||||
call write_time(output_hartree_fock)
|
||||
|
||||
deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
|
||||
end
|
119
plugins/Kohn_Sham/diagonalize_fock.irp.f
Normal file
119
plugins/Kohn_Sham/diagonalize_fock.irp.f
Normal file
@ -0,0 +1,119 @@
|
||||
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Diagonal Fock matrix in the MO basis
|
||||
END_DOC
|
||||
|
||||
integer :: i,j
|
||||
integer :: liwork, lwork, n, info
|
||||
integer, allocatable :: iwork(:)
|
||||
double precision, allocatable :: work(:), F(:,:), S(:,:)
|
||||
|
||||
|
||||
allocate( F(mo_tot_num_align,mo_tot_num) )
|
||||
do j=1,mo_tot_num
|
||||
do i=1,mo_tot_num
|
||||
F(i,j) = Fock_matrix_mo(i,j)
|
||||
enddo
|
||||
enddo
|
||||
if(no_oa_or_av_opt)then
|
||||
integer :: iorb,jorb
|
||||
do i = 1, n_act_orb
|
||||
iorb = list_act(i)
|
||||
do j = 1, n_inact_orb
|
||||
jorb = list_inact(j)
|
||||
F(iorb,jorb) = 0.d0
|
||||
F(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
do j = 1, n_virt_orb
|
||||
jorb = list_virt(j)
|
||||
F(iorb,jorb) = 0.d0
|
||||
F(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
do j = 1, n_core_orb
|
||||
jorb = list_core(j)
|
||||
F(iorb,jorb) = 0.d0
|
||||
F(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
|
||||
|
||||
! Insert level shift here
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
F(i,i) += 0.5d0*level_shift
|
||||
enddo
|
||||
|
||||
do i = elec_alpha_num+1, mo_tot_num
|
||||
F(i,i) += level_shift
|
||||
enddo
|
||||
|
||||
n = mo_tot_num
|
||||
lwork = 1+6*n + 2*n*n
|
||||
liwork = 3 + 5*n
|
||||
|
||||
allocate(work(lwork), iwork(liwork) )
|
||||
|
||||
lwork = -1
|
||||
liwork = -1
|
||||
|
||||
call dsyevd( 'V', 'U', mo_tot_num, F, &
|
||||
size(F,1), diagonal_Fock_matrix_mo, &
|
||||
work, lwork, iwork, liwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
lwork = int(work(1))
|
||||
liwork = iwork(1)
|
||||
deallocate(work,iwork)
|
||||
allocate(work(lwork), iwork(liwork) )
|
||||
|
||||
call dsyevd( 'V', 'U', mo_tot_num, F, &
|
||||
size(F,1), diagonal_Fock_matrix_mo, &
|
||||
work, lwork, iwork, liwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
|
||||
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
mo_coef, size(mo_coef,1), F, size(F,1), &
|
||||
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
|
||||
deallocate(work, iwork, F)
|
||||
|
||||
|
||||
! endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! diagonal element of the fock matrix calculated as the sum over all the interactions
|
||||
! with all the electrons in the RHF determinant
|
||||
! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
double precision :: accu
|
||||
do j = 1,elec_alpha_num
|
||||
accu = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
|
||||
enddo
|
||||
diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
|
||||
enddo
|
||||
do j = elec_alpha_num+1,mo_tot_num
|
||||
accu = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
|
||||
enddo
|
||||
diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
31
plugins/Kohn_Sham/potential_functional.irp.f
Normal file
31
plugins/Kohn_Sham/potential_functional.irp.f
Normal file
@ -0,0 +1,31 @@
|
||||
BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num_align, ao_num)]
|
||||
&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num_align, ao_num)]
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
ao_potential_alpha_xc = 0.d0
|
||||
ao_potential_beta_xc = 0.d0
|
||||
!if(exchange_functional == "LDA")then
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ao_potential_alpha_xc(i,j) = (1.d0 - HF_exchange) * lda_ex_potential_alpha_ao(i,j,1)
|
||||
ao_potential_beta_xc(i,j) = (1.d0 - HF_exchange) * lda_ex_potential_beta_ao(i,j,1)
|
||||
enddo
|
||||
enddo
|
||||
!endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, e_exchange_dft]
|
||||
implicit none
|
||||
!if(exchange_functional == "LDA")then
|
||||
e_exchange_dft = lda_exchange(1)
|
||||
!endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, e_correlation_dft]
|
||||
implicit none
|
||||
!if(correlation_functional == "LDA")then
|
||||
e_correlation_dft = 0.d0
|
||||
!endif
|
||||
|
||||
END_PROVIDER
|
@ -26,6 +26,7 @@ double precision function ao_value(i,r)
|
||||
do m=1,ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
|
||||
! accu += ao_coef_transp(m,i) * dexp(-beta*r2)
|
||||
enddo
|
||||
ao_value = accu * dx * dy * dz
|
||||
|
||||
|
@ -14,3 +14,4 @@ double precision, parameter :: cx_lda = -0.73855876638202234d0
|
||||
double precision, parameter :: c_2_4_3 = 2.5198420997897464d0
|
||||
double precision, parameter :: cst_lda = -0.93052573634909996d0
|
||||
double precision, parameter :: c_4_3 = 1.3333333333333333d0
|
||||
double precision, parameter :: c_1_3 = 0.3333333333333333d0
|
||||
|
Loading…
Reference in New Issue
Block a user