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src/tc_bi_ortho/print_tc_var.irp.f
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20
src/tc_bi_ortho/print_tc_var.irp.f
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@ -0,0 +1,20 @@
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program print_tc_var
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, 'Hello world'
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my_grid_becke = .True.
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my_n_pt_r_grid = 30
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my_n_pt_a_grid = 50
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read_wf = .True.
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touch read_wf
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call write_tc_var()
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end
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@ -32,3 +32,29 @@ subroutine write_tc_energy()
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end
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! ---
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subroutine write_tc_var()
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implicit none
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integer :: i, j, k
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double precision :: hmono, htwoe, hthree, htot
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double precision :: SIGMA_TC
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do k = 1, n_states
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SIGMA_TC = 0.d0
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do j = 2, N_det
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call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
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SIGMA_TC = SIGMA_TC + htot * htot
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enddo
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print *, " state : ", k
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print *, " SIGMA_TC = ", SIGMA_TC
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enddo
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end
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! ---
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@ -231,8 +231,7 @@ subroutine rh_tcscf_diis()
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! ---
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print *, ' TCSCF DIIS converged !'
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call print_energy_and_mos()
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!call print_energy_and_mos()
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call write_time(6)
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deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, E_DIIS)
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@ -46,6 +46,7 @@ end subroutine LTxR
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! ---
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subroutine minimize_tc_orb_angles()
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BEGIN_DOC
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! routine that minimizes the angle between left- and right-orbitals when degeneracies are found
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END_DOC
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@ -362,7 +363,7 @@ subroutine print_energy_and_mos()
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integer :: i
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print *, ' '
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print *, ' TC energy = ', TC_HF_energy
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print *, ' TC energy = ', TC_HF_energy
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print *, ' TC SCF energy gradient = ', grad_non_hermit
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print *, ' Max angle Left/right = ', max_angle_left_right
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@ -54,7 +54,6 @@ program tc_scf
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endif
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call minimize_tc_orb_angles()
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call print_energy_and_mos()
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endif
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