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@ -64,7 +64,7 @@
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enddo
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enddo
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! Ga-Kr
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! Ga-Kr
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do i = 31, 36
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do i = 31, 100
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alpha_knowles(i) = 7.d0
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alpha_knowles(i) = 7.d0
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enddo
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enddo
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@ -78,8 +78,6 @@ program casscf
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enddo
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enddo
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endif
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endif
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endif
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endif
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generators_type = "CAS"
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touch generators_type
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read_wf = .False.
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read_wf = .False.
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touch read_wf
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touch read_wf
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pt2_max = 0.015d0
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pt2_max = 0.015d0
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@ -19,6 +19,9 @@ subroutine run_cipsi_scf
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print*,''
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print*,''
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call write_int(6,iteration,'CI STEP OF THE ITERATION = ')
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call write_int(6,iteration,'CI STEP OF THE ITERATION = ')
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call write_double(6,pt2_max,'PT2 MAX = ')
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call write_double(6,pt2_max,'PT2 MAX = ')
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!call cisd_guess_wf
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generators_type = "CAS"
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touch generators_type
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call run_stochastic_cipsi
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call run_stochastic_cipsi
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call change_orb_cipsi(converged,iteration,energy)
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call change_orb_cipsi(converged,iteration,energy)
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if(iteration.gt.n_it_scf_max.and..not.converged)then
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if(iteration.gt.n_it_scf_max.and..not.converged)then
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@ -14,6 +14,22 @@ subroutine cisd_scf_iteration(converged,iteration,energy,thr)
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call change_orb_cisd(converged,iteration,energy,thr)
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call change_orb_cisd(converged,iteration,energy,thr)
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end
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end
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subroutine cisd_guess_wf
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implicit none
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call only_act_bitmask
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N_det = N_det_generators
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psi_coef = psi_coef_generators
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psi_det = psi_det_generators
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touch N_det psi_coef psi_det
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generators_type = "HF"
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touch generators_type
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call run_cisd
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touch N_det psi_coef psi_det psi_coef_sorted psi_det_sorted
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end
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subroutine change_orb_cisd(converged,iteration,energy,thr)
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subroutine change_orb_cisd(converged,iteration,energy,thr)
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implicit none
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implicit none
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double precision, intent(in) :: thr
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double precision, intent(in) :: thr
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@ -56,7 +56,8 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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uu = list_act(u)
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uu = list_act(u)
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do t = 1, n_act_orb
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do t = 1, n_act_orb
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tt = list_act(t)
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tt = list_act(t)
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P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x)
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! P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x)
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P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -32,6 +32,7 @@
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! k = 1 : x, k= 2, y, k 3, z
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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END_DOC
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integer :: m
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integer :: m
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print*,'mo_num,n_points_final_grid',mo_num,n_points_final_grid
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mos_grad_in_r_array = 0.d0
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mos_grad_in_r_array = 0.d0
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do m=1,3
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do m=1,3
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call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num)
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call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num)
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@ -50,7 +50,58 @@ BEGIN_PROVIDER [ double precision, slater_bragg_radii, (0:100)]
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slater_bragg_radii(33) = 1.15d0
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slater_bragg_radii(33) = 1.15d0
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slater_bragg_radii(34) = 1.15d0
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slater_bragg_radii(34) = 1.15d0
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slater_bragg_radii(35) = 1.15d0
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slater_bragg_radii(35) = 1.15d0
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slater_bragg_radii(36) = 1.15d0
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slater_bragg_radii(36) = 1.10d0
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slater_bragg_radii(37) = 2.35d0
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slater_bragg_radii(38) = 2.00d0
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slater_bragg_radii(39) = 1.80d0
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slater_bragg_radii(40) = 1.55d0
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slater_bragg_radii(41) = 1.45d0
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slater_bragg_radii(42) = 1.45d0
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slater_bragg_radii(43) = 1.35d0
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slater_bragg_radii(44) = 1.30d0
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slater_bragg_radii(45) = 1.35d0
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slater_bragg_radii(46) = 1.40d0
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slater_bragg_radii(47) = 1.60d0
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slater_bragg_radii(48) = 1.55d0
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slater_bragg_radii(49) = 1.55d0
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slater_bragg_radii(50) = 1.45d0
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slater_bragg_radii(51) = 1.45d0
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slater_bragg_radii(52) = 1.40d0
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slater_bragg_radii(53) = 1.40d0
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slater_bragg_radii(54) = 1.40d0
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slater_bragg_radii(55) = 2.60d0
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slater_bragg_radii(56) = 2.15d0
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slater_bragg_radii(57) = 1.95d0
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slater_bragg_radii(58) = 1.85d0
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slater_bragg_radii(59) = 1.85d0
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slater_bragg_radii(60) = 1.85d0
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slater_bragg_radii(61) = 1.85d0
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slater_bragg_radii(62) = 1.85d0
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slater_bragg_radii(63) = 1.85d0
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slater_bragg_radii(64) = 1.80d0
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slater_bragg_radii(65) = 1.75d0
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slater_bragg_radii(66) = 1.75d0
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slater_bragg_radii(67) = 1.75d0
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slater_bragg_radii(68) = 1.75d0
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slater_bragg_radii(69) = 1.75d0
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slater_bragg_radii(70) = 1.75d0
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slater_bragg_radii(71) = 1.75d0
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slater_bragg_radii(72) = 1.55d0
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slater_bragg_radii(73) = 1.45d0
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slater_bragg_radii(74) = 1.35d0
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slater_bragg_radii(75) = 1.30d0
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slater_bragg_radii(76) = 1.30d0
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slater_bragg_radii(77) = 1.35d0
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slater_bragg_radii(78) = 1.35d0
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slater_bragg_radii(79) = 1.35d0
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slater_bragg_radii(80) = 1.50d0
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slater_bragg_radii(81) = 1.90d0
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slater_bragg_radii(82) = 1.75d0
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slater_bragg_radii(83) = 1.60d0
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slater_bragg_radii(84) = 1.90d0
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slater_bragg_radii(85) = 1.50d0
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slater_bragg_radii(86) = 1.50d0
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END_PROVIDER
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END_PROVIDER
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