mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-08-29 23:43:43 +02:00
48 lines
1.8 KiB
Fortran
48 lines
1.8 KiB
Fortran
program sr_correction_opt_psi
|
|
implicit none
|
|
read_wf = .True.
|
|
use_only_lr = .False.
|
|
SOFT_TOUCH read_wf use_only_lr
|
|
call run
|
|
end
|
|
|
|
subroutine run
|
|
implicit none
|
|
integer :: istate
|
|
do istate=1,N_states
|
|
print *, '', istate
|
|
print *, 'State ', istate
|
|
print *, '---'
|
|
print *, 'mu', mu_erf
|
|
print *, 'E(mu)', energy_mu(istate)
|
|
print *, '---'
|
|
print *, 'W_bar(mu)', correction_mu(istate)
|
|
print *, 'E(mu) + <W_bar(mu)>', energy_mu(istate) + correction_mu(istate)
|
|
print *, '---'
|
|
print *, 'alpha_0', alpha_coef(0)
|
|
print *, 'correction 0', correction_alpha_0(istate)
|
|
print *, 'E(mu) + alpha_0 <W_bar(mu)> = ', energy_mu(istate) + correction_alpha_0(istate)
|
|
print *, '---'
|
|
print *, 'alpha_1', alpha_coef(1)
|
|
print *, 'correction 1', correction_alpha_1(istate)
|
|
print *, 'E(mu) + alpha_0 <W_bar(mu)>_s + alpha_1 <W_bar(mu)>_t = ', energy_mu(istate) + correction_alpha_1(istate)
|
|
print *, '---'
|
|
print *, 'alpha_0_r', alpha_coef_r(0,istate)
|
|
print *, 'correction 0', correction_alpha_0_r(istate)
|
|
print *, 'E(mu) + alpha_0_r <W_bar(mu)> = ', energy_mu(istate) + correction_alpha_0_r(istate)
|
|
print *, '---'
|
|
print *, 'alpha_1_r', alpha_coef_r(1,istate)
|
|
print *, 'correction 1', correction_alpha_1_r(istate)
|
|
print *, 'E(mu) + alpha_0_r <W_bar(mu)>_s + alpha_1_r <W_bar(mu)>_t = ', energy_mu(istate) + correction_alpha_1_r(istate)
|
|
print *, '---'
|
|
|
|
|
|
print *,''
|
|
print '(''|'',A6,''|'',5(A20,''|''))', 'E(mu)', '<W>', 'E(mu) + <W>', 'E(mu) + \alpha_0<W>', &
|
|
'E(mu) + \alpha_0<W>_s + \alpha_1<W>_t', 'E(mu) + \alpha_0_r<W>_s + \alpha_1_r<W>_t'
|
|
print '(''|'',F6.2,''|'',5(F20.15,''|''))', mu_erf, energy_mu(istate), energy_mu(istate) + correction_mu(istate), energy_mu(istate) + &
|
|
correction_alpha_0(istate), energy_mu(istate) + correction_alpha_1(istate), energy_mu(istate) + &
|
|
correction_alpha_1_r(istate)
|
|
enddo
|
|
end
|