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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-08 08:57:19 +02:00

minor modif

This commit is contained in:
Abdallah Ammar 2023-05-01 09:15:58 +02:00
parent 8b67dfbe76
commit e25436de8d
5 changed files with 49 additions and 4 deletions

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@ -0,0 +1,20 @@
program print_tc_var
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call write_tc_var()
end

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@ -32,3 +32,29 @@ subroutine write_tc_energy()
end
! ---
subroutine write_tc_var()
implicit none
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: SIGMA_TC
do k = 1, n_states
SIGMA_TC = 0.d0
do j = 2, N_det
call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
SIGMA_TC = SIGMA_TC + htot * htot
enddo
print *, " state : ", k
print *, " SIGMA_TC = ", SIGMA_TC
enddo
end
! ---

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@ -231,8 +231,7 @@ subroutine rh_tcscf_diis()
! ---
print *, ' TCSCF DIIS converged !'
call print_energy_and_mos()
!call print_energy_and_mos()
call write_time(6)
deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, E_DIIS)

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@ -46,6 +46,7 @@ end subroutine LTxR
! ---
subroutine minimize_tc_orb_angles()
BEGIN_DOC
! routine that minimizes the angle between left- and right-orbitals when degeneracies are found
END_DOC
@ -362,7 +363,7 @@ subroutine print_energy_and_mos()
integer :: i
print *, ' '
print *, ' TC energy = ', TC_HF_energy
print *, ' TC energy = ', TC_HF_energy
print *, ' TC SCF energy gradient = ', grad_non_hermit
print *, ' Max angle Left/right = ', max_angle_left_right

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@ -54,7 +54,6 @@ program tc_scf
endif
call minimize_tc_orb_angles()
call print_energy_and_mos()
endif