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qp2/plugins/local/tc_scf/tc_scf.irp.f

126 lines
2.9 KiB
Fortran

! ---
program tc_scf
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
integer :: i
logical :: good_angles
PROVIDE j1e_type
PROVIDE j2e_type
PROVIDE tcscf_algorithm
PROVIDE var_tc
print *, ' TC-SCF with:'
print *, ' j1e_type = ', j1e_type
print *, ' j2e_type = ', j2e_type
write(json_unit,json_array_open_fmt) 'tc-scf'
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
if(tc_integ_type .eq. "numeric") then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
endif
!call create_guess()
!call orthonormalize_mos()
if(var_tc) then
print *, ' VAR-TC'
if(tcscf_algorithm == 'DIIS') then
print*, ' NOT implemented yet'
elseif(tcscf_algorithm == 'Simple') then
call rh_vartcscf_simple()
else
print *, ' not implemented yet', tcscf_algorithm
stop
endif
else
if(tcscf_algorithm == 'DIIS') then
call rh_tcscf_diis()
elseif(tcscf_algorithm == 'Simple') then
call rh_tcscf_simple()
else
print *, ' not implemented yet', tcscf_algorithm
stop
endif
PROVIDE Fock_matrix_tc_diag_mo_tot
print*, ' Eigenvalues:'
do i = 1, mo_num
print*, i, Fock_matrix_tc_diag_mo_tot(i)
enddo
! TODO
! rotate angles in separate code only if necessary
if(minimize_lr_angles)then
call minimize_tc_orb_angles()
endif
call print_energy_and_mos(good_angles)
endif
write(json_unit,json_array_close_fmtx)
call json_close
end
! ---
subroutine create_guess()
implicit none
logical :: exists
PROVIDE ezfio_filename
!call ezfio_has_mo_basis_mo_coef(exists)
exists = .false.
if(.not.exists) then
mo_label = 'Guess'
if(mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
TOUCH mo_coef
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, size(mo_one_e_integrals, 1), size(mo_one_e_integrals, 2), mo_label, 1, .false.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
SOFT_TOUCH mo_coef
elseif (mo_guess_type == "Huckel") then
call huckel_guess
else
print *, 'Unrecognized MO guess type : '//mo_guess_type
stop 1
endif
SOFT_TOUCH mo_label
endif
end subroutine create_guess
! ---