mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 06:33:49 +01:00
130 lines
4.1 KiB
Fortran
130 lines
4.1 KiB
Fortran
|
! ---
|
||
|
|
|
||
|
|
subroutine rh_tcscf_simple()
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: i, j, it, dim_DIIS
|
||
|
|
double precision :: t0, t1
|
||
|
|
double precision :: e_save, e_delta, rho_delta
|
||
|
|
double precision :: etc_tot, etc_1e, etc_2e, etc_3e, tc_grad
|
||
|
|
double precision :: er_DIIS
|
||
|
|
double precision, allocatable :: rho_old(:,:), rho_new(:,:)
|
||
|
|
|
||
|
|
allocate(rho_old(ao_num,ao_num), rho_new(ao_num,ao_num))
|
||
|
|
|
||
|
|
it = 0
|
||
|
|
e_save = 0.d0
|
||
|
|
dim_DIIS = 0
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
if(.not. bi_ortho) then
|
||
|
|
print *, ' grad_hermit = ', grad_hermit
|
||
|
|
call save_good_hermit_tc_eigvectors
|
||
|
|
TOUCH mo_coef
|
||
|
|
call save_mos
|
||
|
|
endif
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
if(bi_ortho) then
|
||
|
|
|
||
|
|
PROVIDE level_shift_tcscf
|
||
|
|
PROVIDE mo_l_coef mo_r_coef
|
||
|
|
|
||
|
|
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||
|
|
'====', '================', '================', '================', '================', '================' &
|
||
|
|
, '================', '================', '================', '====', '========'
|
||
|
|
|
||
|
|
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||
|
|
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
|
||
|
|
, ' gradient ', ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
|
||
|
|
|
||
|
|
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||
|
|
'====', '================', '================', '================', '================', '================' &
|
||
|
|
, '================', '================', '================', '====', '========'
|
||
|
|
|
||
|
|
|
||
|
|
! first iteration (HF orbitals)
|
||
|
|
call wall_time(t0)
|
||
|
|
|
||
|
|
etc_tot = TC_HF_energy
|
||
|
|
etc_1e = TC_HF_one_e_energy
|
||
|
|
etc_2e = TC_HF_two_e_energy
|
||
|
|
etc_3e = 0.d0
|
||
|
|
if(three_body_h_tc) then
|
||
|
|
etc_3e = diag_three_elem_hf
|
||
|
|
endif
|
||
|
|
tc_grad = grad_non_hermit
|
||
|
|
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||
|
|
e_delta = dabs(etc_tot - e_save)
|
||
|
|
e_save = etc_tot
|
||
|
|
|
||
|
|
call wall_time(t1)
|
||
|
|
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
|
||
|
|
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
|
||
|
|
|
||
|
|
do while(tc_grad .gt. dsqrt(thresh_tcscf))
|
||
|
|
call wall_time(t0)
|
||
|
|
|
||
|
|
it += 1
|
||
|
|
if(it > n_it_tcscf_max) then
|
||
|
|
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
|
||
|
|
mo_l_coef = fock_tc_leigvec_ao
|
||
|
|
mo_r_coef = fock_tc_reigvec_ao
|
||
|
|
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||
|
|
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||
|
|
TOUCH mo_l_coef mo_r_coef
|
||
|
|
|
||
|
|
etc_tot = TC_HF_energy
|
||
|
|
etc_1e = TC_HF_one_e_energy
|
||
|
|
etc_2e = TC_HF_two_e_energy
|
||
|
|
etc_3e = 0.d0
|
||
|
|
if(three_body_h_tc) then
|
||
|
|
etc_3e = diag_three_elem_hf
|
||
|
|
endif
|
||
|
|
tc_grad = grad_non_hermit
|
||
|
|
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||
|
|
e_delta = dabs(etc_tot - e_save)
|
||
|
|
e_save = etc_tot
|
||
|
|
|
||
|
|
call ezfio_set_tc_scf_bitc_energy(etc_tot)
|
||
|
|
|
||
|
|
call wall_time(t1)
|
||
|
|
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
|
||
|
|
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
|
||
|
|
enddo
|
||
|
|
|
||
|
|
else
|
||
|
|
|
||
|
|
do while( (grad_hermit.gt.dsqrt(thresh_tcscf)) .and. (it.lt.n_it_tcscf_max) )
|
||
|
|
print*,'grad_hermit = ',grad_hermit
|
||
|
|
it += 1
|
||
|
|
print *, 'iteration = ', it
|
||
|
|
print *, '***'
|
||
|
|
print *, 'TC HF total energy = ', TC_HF_energy
|
||
|
|
print *, 'TC HF 1 e energy = ', TC_HF_one_e_energy
|
||
|
|
print *, 'TC HF 2 e energy = ', TC_HF_two_e_energy
|
||
|
|
print *, 'TC HF 3 body = ', diag_three_elem_hf
|
||
|
|
print *, '***'
|
||
|
|
print *, ''
|
||
|
|
call save_good_hermit_tc_eigvectors
|
||
|
|
TOUCH mo_coef
|
||
|
|
call save_mos
|
||
|
|
enddo
|
||
|
|
|
||
|
|
endif
|
||
|
|
|
||
|
|
print *, ' TCSCF Simple converged !'
|
||
|
|
call print_energy_and_mos()
|
||
|
|
|
||
|
|
deallocate(rho_old, rho_new)
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|