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https://github.com/QuantumPackage/qp2.git
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fixed casscf
This commit is contained in:
eginer
parent
e3cbde9ac8
commit
9c1932eb04
@ -1,4 +1,4 @@
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cipsi
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selectors_full
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generators_fluid
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generators_cas
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two_body_rdm
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@ -4,85 +4,8 @@ program casscf
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! TODO : Put the documentation of the program here
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END_DOC
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no_vvvv_integrals = .True.
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SOFT_TOUCH no_vvvv_integrals
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threshold_davidson = 1.d-7
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touch threshold_davidson
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if(cisd_guess)then
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logical :: converged
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integer :: iteration
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double precision :: energy
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print*,'*******************************'
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print*,'*******************************'
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print*,'*******************************'
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print*,'USING A CISD WAVE FUNCTION AS GUESS FOR THE MCSCF WF'
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print*,'*******************************'
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print*,'*******************************'
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converged = .False.
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iteration = 0
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generators_type = "HF"
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touch generators_type
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read_wf = .False.
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touch read_wf
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logical :: do_cisdtq
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do_cisdtq = .True.
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double precision :: thr
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thr = 5.d-3
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do while (.not.converged)
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call cisd_scf_iteration(converged,iteration,energy,thr)
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if(HF_index.ne.1.and.iteration.gt.0)then
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print*,'*******************************'
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print*,'*******************************'
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print*,'The HF determinant is not the dominant determinant in the CISD WF ...'
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print*,'Therefore we skip the CISD WF ..'
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print*,'*******************************'
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print*,'*******************************'
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do_cisdtq = .False.
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exit
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endif
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if(iteration.gt.15.and..not.converged)then
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print*,'It seems that the orbital optimization for the CISD WAVE FUNCTION CANNOT CONVERGE ...'
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print*,'Passing to CISDTQ WAVE FUNCTION'
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exit
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endif
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enddo
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if(do_cisdtq)then
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print*,'*******************************'
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print*,'*******************************'
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print*,'*******************************'
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print*,'SWITCHING WITH A CISDTQ WAVE FUNCTION AS GUESS FOR THE MCSCF WF'
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print*,'*******************************'
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print*,'*******************************'
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converged = .False.
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iteration = 0
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read_wf = .False.
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touch read_wf
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pt2_max = 0.01d0
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touch pt2_max
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energy = 0.d0
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do while (.not.converged)
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call cisdtq_scf_iteration(converged,iteration,energy,thr)
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if(HF_index.ne.1.and.iteration.gt.0)then
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print*,'*******************************'
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print*,'*******************************'
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print*,'The HF determinant is not the dominant determinant in the CISDTQ WF ...'
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print*,'Therefore we skip the CISDTQ WF ..'
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print*,'*******************************'
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print*,'*******************************'
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exit
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endif
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if(iteration.gt.15.and..not.converged)then
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print*,'It seems that the orbital optimization for the CISDTQ WAVE FUNCTION CANNOT CONVERGE ...'
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print*,'Passing to CISDTQ WAVE FUNCTION'
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exit
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endif
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enddo
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endif
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endif
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read_wf = .False.
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touch read_wf
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pt2_max = 0.0d0
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touch pt2_max
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! call run_cipsi_scf
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pt2_max = 0.02
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SOFT_TOUCH no_vvvv_integrals pt2_max
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call run
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end
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@ -107,7 +30,7 @@ subroutine run
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call write_double(6,energy_improvement, 'Predicted energy improvement')
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converged = dabs(energy_improvement) < thresh_scf
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! pt2_max = dabs(energy_improvement / pt2_relative_error)
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pt2_max = dabs(energy_improvement / pt2_relative_error)
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mo_coef = NewOrbs
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call save_mos
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@ -1,14 +0,0 @@
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subroutine only_act_bitmask
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implicit none
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integer :: i,j,k
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do k = 1, N_generators_bitmask
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do j = 1, 6
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do i = 1, N_int
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generators_bitmask(i,1,j,k) = act_bitmask(i,1)
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generators_bitmask(i,2,j,k) = act_bitmask(i,2)
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enddo
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enddo
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enddo
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touch generators_bitmask
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end
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@ -1,75 +0,0 @@
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subroutine run_cipsi_scf
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implicit none
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double precision :: energy_old, energy, extrap,extrap_old,pt2_max_begin
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logical :: converged
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integer :: iteration
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print*,'*********************************'
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print*,'*********************************'
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print*,' DOING THE CIPSI-SCF '
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print*,'*********************************'
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converged = .False.
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pt2_max_begin = pt2_max
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energy = 0.d0
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extrap = 0.d0
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mo_label = "MCSCF"
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iteration = 1
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threshold_davidson = 1.d-09
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touch threshold_davidson
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do while (.not.converged)
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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_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 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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print*,'It seems that the orbital optimization for the CISDTQ WAVE FUNCTION CANNOT CONVERGE ...'
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print*,'The required delta E was :',thresh_scf
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print*,'The obtained delta E was :',extrap - extrap_old
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print*,'After ',iteration,'iterations ...'
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print*,'Getting out of the SCF loop ...'
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exit
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endif
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iteration += 1
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enddo
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end
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subroutine change_orb_cipsi(converged,iteration,energy)
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implicit none
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double precision :: energy_old, extrap,extrap_old,pt2_max_begin
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double precision, intent(inout):: energy
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logical, intent(out) :: converged
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integer, intent(in) :: iteration
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extrap_old = energy
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energy = eone+etwo+ecore
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extrap = extrapolated_energy(2,1)
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call write_time(6)
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call write_int(6,iteration,'CAS-SCF iteration')
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call write_double(6,energy,'CAS-SCF variational energy')
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call write_double(6,extrap,'CAS-SCF extrapolated energy')
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call write_double(6,extrap - extrap_old,'Change in extrapolated energy')
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energy = extrap
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call write_double(6,energy_improvement, 'Predicted energy improvement')
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converged = dabs(extrap - extrap_old) < thresh_scf
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pt2_max = dabs(extrap - extrap_old) * 10.d0
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pt2_max = min(pt2_max,1.d-2)
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pt2_max = max(pt2_max,1.d-10)
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if(N_det.gt.10**6)then
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pt2_max = max(pt2_max,1.d-2)
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endif
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mo_coef = NewOrbs
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call save_mos
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call map_deinit(mo_integrals_map)
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N_det = N_det/2
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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read_wf = .True.
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FREE mo_integrals_map mo_two_e_integrals_in_map
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SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
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end
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@ -1,85 +0,0 @@
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subroutine cisd_scf_iteration(converged,iteration,energy,thr)
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implicit none
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double precision, intent(in) :: thr
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logical, intent(out) :: converged
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integer, intent(inout) :: iteration
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double precision, intent(out) :: energy
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converged = .False.
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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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call run_cisd
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call change_orb_cisd(converged,iteration,energy,thr)
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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 psi_det_sorted_order psi_average_norm_contrib_sorted
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end
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subroutine change_orb_cisd(converged,iteration,energy,thr)
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implicit none
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double precision, intent(in) :: thr
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logical, intent(inout) :: converged
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integer, intent(inout) :: iteration
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double precision, intent(inout) :: energy
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double precision :: energy_old
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energy_old = energy
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energy = eone+etwo+ecore
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call write_time(6)
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call write_int(6,iteration,'CISD-SCF iteration')
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call write_double(6,energy,'CISD-SCF energy')
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call write_double(6,energy_improvement, 'Predicted energy improvement')
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converged = dabs(energy_improvement) < thr
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mo_coef = NewOrbs
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call save_mos
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call map_deinit(mo_integrals_map)
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FREE mo_integrals_map mo_two_e_integrals_in_map
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iteration += 1
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end
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subroutine run_cisd
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implicit none
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integer :: i
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if(pseudo_sym)then
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call H_apply_cisd_sym
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else
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call H_apply_cisd
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endif
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print *, 'N_det = ', N_det
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print*,'******************************'
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print *, 'Energies of the states:'
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do i = 1,N_states
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print *, i, CI_energy(i)
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enddo
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if (N_states > 1) then
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print*,'******************************'
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print*,'Excitation energies '
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1)
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enddo
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endif
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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call save_wavefunction
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end
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@ -1,47 +0,0 @@
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subroutine cisdtq_scf_iteration(converged,iteration,energy,thr)
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implicit none
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double precision, intent(in) :: thr
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logical, intent(out) :: converged
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integer, intent(inout) :: iteration
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double precision, intent(inout) :: energy
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converged = .False.
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call only_act_bitmask
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generators_type = "HF_SD"
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threshold_generators = 0.99d0
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touch threshold_generators
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touch generators_type
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selection_factor = 5
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touch selection_factor
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call run_stochastic_cipsi
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call change_orb_cisdtq(converged,iteration,energy,thr)
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end
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subroutine change_orb_cisdtq(converged,iteration,energy,thr)
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implicit none
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double precision, intent(in) :: thr
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logical, intent(inout) :: converged
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integer, intent(inout) :: iteration
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double precision, intent(inout) :: energy
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double precision :: extrap,extrap_old,pt2_max_begin
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extrap_old = energy
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extrap = extrapolated_energy(2,1)
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energy = extrap
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call write_time(6)
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call write_int(6,iteration,'CISDTQ-SCF iteration')
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call write_double(6,energy,'CISDTQ-SCF variational energy')
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call write_double(6,extrap,'CISDTQ-SCF extrapolated energy')
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call write_double(6,extrap - extrap_old,'Change in extrapolated energy')
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converged = dabs(extrap - extrap_old) < thr
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pt2_max = dabs(extrap - extrap_old) * 10.d0
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pt2_max = max(pt2_max,1.d-10)
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mo_coef = NewOrbs
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call save_mos
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call map_deinit(mo_integrals_map)
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FREE mo_integrals_map mo_two_e_integrals_in_map
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iteration += 1
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end
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@ -56,8 +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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do t = 1, n_act_orb
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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_spin_trace_mo(t,v,u,x)
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! P0tuvx(t,u,v,x) = 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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@ -171,11 +171,9 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
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norm_grad+=gradvec2(indx)*gradvec2(indx)
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end do
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norm_grad=sqrt(norm_grad)
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! if (bavard) then
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write(6,*)
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write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad
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write(6,*)
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! endif
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END_PROVIDER
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@ -1,18 +0,0 @@
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! Generates subroutine H_apply_cisd
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! ----------------------------------
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import H_apply
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H = H_apply("cisd",do_double_exc=True)
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print H
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from generate_h_apply import H_apply
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H = H_apply("cisdtq",do_double_exc=True)
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H.set_selection_pt2("epstein_nesbet_2x2")
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print H
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H = H_apply("cisd_sym",do_double_exc=True)
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H.filter_only_connected_to_hf()
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print H
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END_SHELL
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@ -536,9 +536,6 @@ real*8 function hessmat_taub(t,a,u,b)
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integer :: v3,x3
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real*8 :: term,t1,t2,t3
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double precision,allocatable :: P0tuvx_no_t(:,:,:)
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double precision :: bielec_pqxx_no_2(n_act_orb,n_act_orb)
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double precision :: bielec_pxxq_no_2(n_act_orb,n_act_orb)
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tt=list_act(t)
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aa=list_virt(a)
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if (t == u) then
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@ -548,87 +545,59 @@ real*8 function hessmat_taub(t,a,u,b)
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t2=0.D0
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t3=0.D0
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t1-=occnum(tt)*Fipq(tt,tt)
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do x=1,n_act_orb
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xx=list_act(x)
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x3=x+n_core_inact_orb
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do v=1,n_act_orb
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vv=list_act(v)
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v3=v+n_core_inact_orb
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t2+=P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3)
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end do
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end do
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do v=1,n_act_orb
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vv=list_act(v)
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v3=v+n_core_inact_orb
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do x=1,n_act_orb
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xx=list_act(x)
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x3=x+n_core_inact_orb
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t2+=(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
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bielec_pxxq_no(aa,x3,v3,aa)
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end do
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end do
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do y=1,n_act_orb
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do x=1,n_act_orb
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xx=list_act(x)
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do v=1,n_act_orb
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t3-=P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
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t2+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3) &
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+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
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bielec_pxxq_no(aa,x3,v3,aa))
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do y=1,n_act_orb
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t3-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
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end do
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end do
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end do
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term=t1+2.d0*(t2+t3)
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term=t1+t2+t3
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else
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bb=list_virt(b)
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! ta/tb b/=a
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term=0.5d0*occnum(tt)*Fipq(aa,bb)
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do x=1,n_act_orb
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xx=list_act(x)
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x3=x+n_core_inact_orb
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do v=1,n_act_orb
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vv=list_act(v)
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v3=v+n_core_inact_orb
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term = term + P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3)
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end do
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end do
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term=occnum(tt)*Fipq(aa,bb)
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do v=1,n_act_orb
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vv=list_act(v)
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v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_inact_orb
|
||||
term= term + (P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v)) &
|
||||
*bielec_pxxq_no(aa,x3,v3,bb)
|
||||
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v)) &
|
||||
*bielec_pxxq_no(aa,x3,v3,bb))
|
||||
end do
|
||||
end do
|
||||
term += term
|
||||
end if
|
||||
else
|
||||
! ta/ub t/=u
|
||||
uu=list_act(u)
|
||||
bb=list_virt(b)
|
||||
allocate(P0tuvx_no_t(n_act_orb,n_act_orb,n_act_orb))
|
||||
P0tuvx_no_t(:,:,:) = P0tuvx_no(t,:,:,:)
|
||||
do x=1,n_act_orb
|
||||
x3=x+n_core_inact_orb
|
||||
do v=1,n_act_orb
|
||||
v3=v+n_core_inact_orb
|
||||
bielec_pqxx_no_2(v,x) = bielec_pqxx_no(aa,bb,v3,x3)
|
||||
bielec_pxxq_no_2(v,x) = bielec_pxxq_no(aa,v3,x3,bb)
|
||||
end do
|
||||
end do
|
||||
term=0.D0
|
||||
do x=1,n_act_orb
|
||||
do v=1,n_act_orb
|
||||
term += P0tuvx_no_t(u,v,x)*bielec_pqxx_no_2(v,x)
|
||||
term += bielec_pxxq_no_2(x,v) * (P0tuvx_no_t(x,v,u)+P0tuvx_no_t(x,u,v))
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_inact_orb
|
||||
term+=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,u)+P0tuvx_no(t,x,u,v)) &
|
||||
*bielec_pxxq_no(aa,x3,v3,bb))
|
||||
end do
|
||||
end do
|
||||
term = 6.d0*term
|
||||
if (a.eq.b) then
|
||||
term-=0.5D0*(occnum(tt)*Fipq(uu,tt)+occnum(uu)*Fipq(tt,uu))
|
||||
do v=1,n_act_orb
|
||||
do y=1,n_act_orb
|
||||
do x=1,n_act_orb
|
||||
term-=P0tuvx_no_t(v,x,y)*bielecCI_no(x,y,v,uu)
|
||||
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,uu)
|
||||
term-=P0tuvx_no(u,v,x,y)*bielecCI_no(x,y,v,tt)
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -1 +0,0 @@
|
||||
determinants
|
||||
@ -1,23 +0,0 @@
|
||||
subroutine extract_cas
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Replaces the total wave function by the normalized projection on the CAS.
|
||||
END_DOC
|
||||
|
||||
integer :: i,j,k
|
||||
do k=1,N_states
|
||||
do j=1,N_det_generators
|
||||
psi_coef(j,k) = psi_coef_generators(j,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j=1,N_det_generators
|
||||
do k=1,N_int
|
||||
psi_det(k,1,j) = psi_det_generators(k,1,j)
|
||||
psi_det(k,2,j) = psi_det_generators(k,2,j)
|
||||
enddo
|
||||
enddo
|
||||
N_det = N_det_generators
|
||||
|
||||
SOFT_TOUCH N_det psi_det psi_coef
|
||||
end
|
||||
@ -1,101 +0,0 @@
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ character*(32), generators_type]
|
||||
implicit none
|
||||
generators_type = trim("CAS")
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of generator detetrminants
|
||||
END_DOC
|
||||
if(generators_type == "CAS")then
|
||||
N_det_generators = N_det_generators_CAS
|
||||
else if (generators_type == "HF")then
|
||||
N_det_generators = N_det_generators_HF
|
||||
else if (generators_type == "HF_SD")then
|
||||
N_det_generators = N_det_generators_HF_SD
|
||||
endif
|
||||
N_det_generators = max(N_det_generators,1)
|
||||
call write_int(6,N_det_generators,'Number of generators')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
|
||||
if(generators_type == "CAS")then
|
||||
psi_det_generators(1:N_int,1:2,1:N_det_generators_CAS) = psi_det_generators_CAS(1:N_int,1:2,1:N_det_generators_CAS)
|
||||
psi_coef_generators(1:N_det_generators_CAS,1:N_states) = psi_coef_generators_CAS(1:N_det_generators_CAS,1:N_states)
|
||||
else if (generators_type == "HF")then
|
||||
psi_det_generators(1:N_int,1:2,1:N_det_generators_HF) = psi_det_generators_HF(1:N_int,1:2,1:N_det_generators_HF)
|
||||
psi_coef_generators(1:N_det_generators_HF,1:N_states) = psi_coef_generators_HF(1:N_det_generators_HF,1:N_states)
|
||||
else if (generators_type == "HF_SD")then
|
||||
psi_det_generators(1:N_int,1:2,1:N_det_generators_HF_SD) = psi_det_generators_HF_SD(1:N_int,1:2,1:N_det_generators_HF_SD)
|
||||
psi_coef_generators(1:N_det_generators_HF_SD,1:N_states) = psi_coef_generators_HF_SD(1:N_det_generators_HF_SD,1:N_states)
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
if(generators_type == "CAS")then
|
||||
psi_det_sorted_gen = psi_det_sorted_gen_CAS
|
||||
psi_coef_sorted_gen = psi_coef_sorted_gen_CAS
|
||||
psi_det_sorted_gen_order = psi_det_sorted_gen_CAS_order
|
||||
else if(generators_type == "HF")then
|
||||
psi_det_sorted_gen = 0_bit_kind
|
||||
psi_coef_sorted_gen = 0.d0
|
||||
psi_det_sorted_gen_order = 0
|
||||
else if(generators_type == "HF_SD")then
|
||||
psi_det_sorted_gen = psi_det_sorted_gen_HF_SD
|
||||
psi_coef_sorted_gen = psi_coef_sorted_gen_HF_SD
|
||||
psi_det_sorted_gen_order = psi_det_sorted_gen_HF_SD_order
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer, degree_max_generators]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Max degree of excitation (respect to HF) of the generators
|
||||
END_DOC
|
||||
integer :: i,degree
|
||||
degree_max_generators = 0
|
||||
do i = 1, N_det_generators
|
||||
call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
|
||||
if(degree .gt. degree_max_generators)then
|
||||
degree_max_generators = degree
|
||||
endif
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, size_select_max]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Size of the select_max array
|
||||
END_DOC
|
||||
size_select_max = 10000
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Memo to skip useless selectors
|
||||
END_DOC
|
||||
select_max = huge(1.d0)
|
||||
END_PROVIDER
|
||||
|
||||
@ -1,69 +0,0 @@
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators_CAS ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of generator detetrminants
|
||||
END_DOC
|
||||
integer :: i,k,l
|
||||
logical :: good
|
||||
integer, external :: number_of_holes,number_of_particles
|
||||
call write_time(6)
|
||||
N_det_generators_CAS = 0
|
||||
do i=1,N_det
|
||||
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
|
||||
if (good) then
|
||||
N_det_generators_CAS += 1
|
||||
endif
|
||||
enddo
|
||||
N_det_generators_CAS = max(N_det_generators_CAS,1)
|
||||
call write_int(6,N_det_generators_CAS,'Number of generators_CAS')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_CAS, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators_CAS, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen_CAS, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen_CAS, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_CAS_order, (psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the gen_CASerator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
integer :: i, k, l, m
|
||||
logical :: good
|
||||
integer, external :: number_of_holes,number_of_particles
|
||||
integer, allocatable :: nongen_CAS(:)
|
||||
integer :: inongen_CAS
|
||||
|
||||
allocate(nongen_CAS(N_det))
|
||||
|
||||
inongen_CAS = 0
|
||||
m=0
|
||||
do i=1,N_det
|
||||
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
|
||||
if (good) then
|
||||
m = m+1
|
||||
psi_det_sorted_gen_CAS_order(i) = m
|
||||
do k=1,N_int
|
||||
psi_det_generators_CAS(k,1,m) = psi_det_sorted(k,1,i)
|
||||
psi_det_generators_CAS(k,2,m) = psi_det_sorted(k,2,i)
|
||||
enddo
|
||||
psi_coef_generators_CAS(m,:) = psi_coef_sorted(i,:)
|
||||
else
|
||||
inongen_CAS += 1
|
||||
nongen_CAS(inongen_CAS) = i
|
||||
endif
|
||||
enddo
|
||||
ASSERT (m == N_det_generators_CAS)
|
||||
|
||||
psi_det_sorted_gen_CAS(:,:,:N_det_generators_CAS) = psi_det_generators_CAS(:,:,:N_det_generators_CAS)
|
||||
psi_coef_sorted_gen_CAS(:N_det_generators_CAS, :) = psi_coef_generators_CAS(:N_det_generators_CAS, :)
|
||||
do i=1,inongen_CAS
|
||||
psi_det_sorted_gen_CAS_order(nongen_CAS(i)) = N_det_generators_CAS+i
|
||||
psi_det_sorted_gen_CAS(:,:,N_det_generators_CAS+i) = psi_det_sorted(:,:,nongen_CAS(i))
|
||||
psi_coef_sorted_gen_CAS(N_det_generators_CAS+i, :) = psi_coef_sorted(nongen_CAS(i),:)
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -1,51 +0,0 @@
|
||||
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators_HF ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the number of generators is 1 : the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
N_det_generators_HF = 1
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_HF, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators_HF, (psi_det_size,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
psi_det_generators_HF = 0_bit_kind
|
||||
integer :: i,j
|
||||
integer :: degree
|
||||
|
||||
do i=1,N_int
|
||||
psi_det_generators_HF(i,1,1) = HF_bitmask(i,1)
|
||||
psi_det_generators_HF(i,2,1) = HF_bitmask(i,2)
|
||||
enddo
|
||||
|
||||
do j=1,N_det
|
||||
call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int)
|
||||
if (degree == 0) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
|
||||
psi_det_generators_HF(:,:,1) = psi_det(:,:,j)
|
||||
psi_coef_generators_HF(1,:) = 1.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer , HF_index ]
|
||||
implicit none
|
||||
integer :: j,degree
|
||||
do j=1,N_det
|
||||
call get_excitation_degree(HF_bitmask,psi_det_sorted(1,1,j),degree,N_int)
|
||||
if (degree == 0) then
|
||||
HF_index = j
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
END_PROVIDER
|
||||
@ -1,80 +0,0 @@
|
||||
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators_HF_SD ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the number of generators is 1 : the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
N_det_generators_HF_SD = 0
|
||||
integer :: i,degree
|
||||
double precision :: thr
|
||||
double precision :: accu
|
||||
accu = 0.d0
|
||||
thr = threshold_generators
|
||||
do i = 1, N_det
|
||||
call get_excitation_degree(HF_bitmask,psi_det_sorted(1,1,i),degree,N_int)
|
||||
if(degree.le.2.and. accu .le. thr )then
|
||||
accu += psi_coef_sorted(i,1)**2
|
||||
N_det_generators_HF_SD += 1
|
||||
endif
|
||||
enddo
|
||||
!print*,''
|
||||
!print*,'N_det_generators_HF_SD = ',N_det_generators_HF_SD
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_HF_SD, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators_HF_SD, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen_HF_SD, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen_HF_SD, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_HF_SD_order, (psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
psi_det_generators_HF_SD = 0_bit_kind
|
||||
integer :: i,j,k
|
||||
integer :: degree
|
||||
double precision :: thr
|
||||
double precision :: accu
|
||||
integer, allocatable :: nongen(:)
|
||||
integer :: inongen
|
||||
|
||||
allocate(nongen(N_det))
|
||||
|
||||
thr = threshold_generators
|
||||
|
||||
accu = 0.d0
|
||||
k = 0
|
||||
inongen = 0
|
||||
do j=1,N_det
|
||||
call get_excitation_degree(HF_bitmask,psi_det_sorted(1,1,j),degree,N_int)
|
||||
if(degree.le.2.and. accu.le.thr )then
|
||||
accu += psi_coef_sorted(j,1)**2
|
||||
k += 1
|
||||
psi_det_sorted_gen_HF_SD_order(j) = k
|
||||
do i = 1, N_int
|
||||
psi_det_generators_HF_SD(i,1,k) = psi_det_sorted(i,1,j)
|
||||
psi_det_generators_HF_SD(i,2,k) = psi_det_sorted(i,2,j)
|
||||
enddo
|
||||
do i = 1, N_states
|
||||
psi_coef_generators_HF_SD(k,i) = psi_coef_sorted(j,i)
|
||||
enddo
|
||||
else
|
||||
inongen += 1
|
||||
nongen(inongen) = j
|
||||
endif
|
||||
end do
|
||||
|
||||
psi_det_sorted_gen_HF_SD(:,:,:N_det_generators_HF_SD) = psi_det_generators_HF_SD(:,:,:N_det_generators_HF_SD)
|
||||
psi_coef_sorted_gen_HF_SD(:N_det_generators_HF_SD, :) = psi_coef_generators_HF_SD(:N_det_generators_HF_SD, :)
|
||||
do i=1,inongen
|
||||
psi_det_sorted_gen_HF_SD_order(nongen(i)) = N_det_generators_HF_SD+i
|
||||
psi_det_sorted_gen_HF_SD(:,:,N_det_generators_HF_SD+i) = psi_det_sorted(:,:,nongen(i))
|
||||
psi_coef_sorted_gen_HF_SD(N_det_generators_HF_SD+i, :) = psi_coef_sorted(nongen(i),:)
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user