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CASSCF works
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@ -55,7 +55,6 @@
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end do
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end do
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write(6,*) ' provided integrals (PQ|xx) '
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END_PROVIDER
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@ -116,7 +115,6 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_a
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end do
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end do
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end do
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write(6,*) ' provided integrals (Px|xQ) '
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END_PROVIDER
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@ -146,6 +144,5 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
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end do
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end do
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end do
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write(6,*) ' provided integrals (tu|xP) '
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END_PROVIDER
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@ -84,7 +84,6 @@
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end do
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end do
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end do
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write(6,*) ' transformed PQxx'
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END_PROVIDER
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@ -176,7 +175,6 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_orb+n_act_orb,n_core_orb+
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end do
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end do
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end do
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write(6,*) ' transformed PxxQ '
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END_PROVIDER
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@ -267,7 +265,6 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
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end do
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end do
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end do
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write(6,*) ' transformed tuvP '
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END_PROVIDER
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@ -12,20 +12,32 @@ subroutine run
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implicit none
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double precision :: energy_old, energy
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logical :: converged
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integer :: iteration
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converged = .False.
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energy = 0.d0
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! do while (.not.converged)
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N_det = 1
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TOUCH N_det psi_det psi_coef
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mo_label = "MCSCF"
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iteration = 1
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do while (.not.converged)
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call run_cipsi
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write(6,*) ' total energy = ',eone+etwo+ecore
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call driver_optorb
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energy_old = energy
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energy = eone+etwo+ecore
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converged = dabs(energy - energy_old) < 1.d-10
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! enddo
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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 energy')
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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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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 = 1
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iteration += 1
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FREE mo_integrals_map mo_two_e_integrals_in_map psi_det psi_coef
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SOFT_TOUCH mo_coef N_det
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enddo
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end
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@ -22,7 +22,9 @@ BEGIN_PROVIDER [real*8, D0tu, (n_act_orb,n_act_orb) ]
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integer :: ierr1,ierr2
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real*8 :: cI_mu(N_states)
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write(6,*) ' providing density matrices D0 and P0 '
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if (bavard) then
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write(6,*) ' providing density matrix D0'
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endif
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D0tu = 0.d0
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@ -90,7 +92,9 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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integer(bit_kind), dimension(N_int,2) :: det_mu_ex1, det_mu_ex11, det_mu_ex12
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integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
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write(6,*) ' providing density matrices D0 and P0 '
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if (bavard) then
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write(6,*) ' providing density matrix P0'
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endif
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P0tuvx = 0.d0
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@ -1,32 +1,3 @@
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subroutine driver_optorb
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implicit none
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integer :: i,j
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write(6,*)
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! write(6,*) ' <0|H|0> (qp) = ',psi_energy_with_nucl_rep(1)
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write(6,*) ' energy improvement = ',energy_improvement
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! write(6,*) ' new energy = ',psi_energy_with_nucl_rep(1)+energy_improvement
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write(6,*)
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write(6,*)
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write(6,*) ' creating new orbitals '
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do i=1,mo_num
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write(6,*) ' Orbital No ',i
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write(6,'(5F14.6)') (NewOrbs(j,i),j=1,mo_num)
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write(6,*)
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end do
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mo_label = "Natural"
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do i=1,mo_num
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do j=1,ao_num
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mo_coef(j,i)=NewOrbs(j,i)
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end do
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end do
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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_coef mo_two_e_integrals_in_map
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write(6,*)
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write(6,*) ' ... all done '
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end
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@ -6,7 +6,6 @@ BEGIN_PROVIDER [ integer, nMonoEx ]
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END_DOC
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implicit none
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nMonoEx=n_core_orb*n_act_orb+n_core_orb*n_virt_orb+n_act_orb*n_virt_orb
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write(6,*) ' nMonoEx = ',nMonoEx
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END_PROVIDER
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BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
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@ -87,9 +86,11 @@ BEGIN_PROVIDER [real*8, gradvec, (nMonoEx)]
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norm_grad+=gradvec(indx)*gradvec(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 <0|EH|0>) : ', norm_grad
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write(6,*)
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endif
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END_PROVIDER
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@ -118,17 +119,11 @@ subroutine calc_grad_elem(ihole,ipart,res)
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call do_signed_mono_excitation(det_mu,det_mu_ex,nu &
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,ihole,ipart,ispin,phase,ierr)
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if (ierr.eq.1) then
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! write(6,*)
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! write(6,*) ' mu = ',mu
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! call print_det(det_mu,N_int)
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! write(6,*) ' generated nu = ',nu,' for excitation ',ihole,' -> ',ipart,' ierr = ',ierr,' phase = ',phase,' ispin = ',ispin
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! call print_det(det_mu_ex,N_int)
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call i_H_psi(det_mu_ex,psi_det,psi_coef,N_int &
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,N_det,N_det,N_states,i_H_psi_array)
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do istate=1,N_states
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res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase
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end do
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! write(6,*) ' contribution = ',i_H_psi_array(1)*psi_coef(mu,1)*phase,res
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end if
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end do
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end do
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@ -176,9 +171,11 @@ 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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@ -14,8 +14,10 @@ BEGIN_PROVIDER [real*8, hessmat, (nMonoEx,nMonoEx)]
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character*3 :: iexc,jexc
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real*8 :: res
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if (bavard) then
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write(6,*) ' providing Hessian matrix hessmat '
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write(6,*) ' nMonoEx = ',nMonoEx
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endif
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do indx=1,nMonoEx
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do jndx=1,nMonoEx
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@ -32,8 +34,6 @@ BEGIN_PROVIDER [real*8, hessmat, (nMonoEx,nMonoEx)]
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jpart=excit(2,jndx)
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jexc=excit_class(jndx)
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call calc_hess_elem(ihole,ipart,jhole,jpart,res)
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! write(6,*) ' Hessian ',ihole,'->',ipart &
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! ,' (',iexc,')',jhole,'->',jpart,' (',jexc,')',res
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hessmat(indx,jndx)=res
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hessmat(jndx,indx)=res
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end do
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@ -198,8 +198,10 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
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real*8 :: hessmat_iatb
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real*8 :: hessmat_taub
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if (bavard) then
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write(6,*) ' providing Hessian matrix hessmat2 '
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write(6,*) ' nMonoEx = ',nMonoEx
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endif
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indx=1
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do i=1,n_core_orb
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@ -214,7 +216,6 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
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do u=ustart,n_act_orb
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hessmat2(indx,jndx)=hessmat_itju(i,t,j,u)
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hessmat2(jndx,indx)=hessmat2(indx,jndx)
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! write(6,*) ' result I :',i,t,j,u,indx,jndx,hessmat(indx,jndx),hessmat2(indx,jndx)
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jndx+=1
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end do
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end do
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@ -294,7 +295,6 @@ real*8 function hessmat_itju(i,t,j,u)
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integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
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real*8 :: term,t2
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! write(6,*) ' hessmat_itju ',i,t,j,u
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ii=list_core(i)
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tt=list_act(t)
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if (i.eq.j) then
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@ -340,8 +340,6 @@ real*8 function hessmat_itju(i,t,j,u)
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end do
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end do
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end do
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!!! write(6,*) ' direct diff ',i,t,j,u,term,term2
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!!! term=term2
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end if
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else
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! it/ju
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@ -382,7 +380,6 @@ real*8 function hessmat_itja(i,t,j,a)
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integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
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real*8 :: term
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! write(6,*) ' hessmat_itja ',i,t,j,a
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! it/ja
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ii=list_core(i)
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tt=list_act(t)
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@ -416,7 +413,6 @@ real*8 function hessmat_itua(i,t,u,a)
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integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
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real*8 :: term
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! write(6,*) ' hessmat_itua ',i,t,u,a
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ii=list_core(i)
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tt=list_act(t)
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t3=t+n_core_orb
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@ -457,7 +453,6 @@ real*8 function hessmat_iajb(i,a,j,b)
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implicit none
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integer :: i,a,j,b,ii,aa,jj,bb
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real*8 :: term
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! write(6,*) ' hessmat_iajb ',i,a,j,b
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ii=list_core(i)
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aa=list_virt(a)
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@ -495,7 +490,6 @@ real*8 function hessmat_iatb(i,a,t,b)
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integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
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real*8 :: term
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! write(6,*) ' hessmat_iatb ',i,a,t,b
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ii=list_core(i)
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aa=list_virt(a)
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tt=list_act(t)
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@ -552,7 +546,6 @@ real*8 function hessmat_taub(t,a,u,b)
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end do
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end do
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term=t1+t2+t3
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! write(6,*) ' Hess taub ',t,a,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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@ -14,10 +14,12 @@
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occnum(list_act(i))=occ_act(n_act_orb-i+1)
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end do
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if (bavard) then
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write(6,*) ' occupation numbers '
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do i=1,mo_num
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write(6,*) i,occnum(i)
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end do
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endif
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END_PROVIDER
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@ -32,14 +34,12 @@ END_PROVIDER
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call lapack_diag(occ_act,natorbsCI,D0tu,n_act_orb,n_act_orb)
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if (bavard) then
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write(6,*) ' found occupation numbers as '
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do i=1,n_act_orb
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write(6,*) i,occ_act(i)
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end do
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if (bavard) then
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!
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integer :: nmx
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real*8 :: xmx
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do i=1,n_act_orb
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@ -152,7 +152,6 @@ BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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end do
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end do
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end do
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write(6,*) ' transformed P0tuvx '
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END_PROVIDER
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@ -198,7 +197,6 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
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one_ints_no(j,list_act(p))=d(p)
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end do
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end do
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write(6,*) ' transformed one_ints '
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END_PROVIDER
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@ -226,148 +224,5 @@ BEGIN_PROVIDER [real*8, NatOrbsFCI, (ao_num,mo_num)]
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NatOrbsFCI(j,list_act(p))=d(p)
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end do
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end do
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write(6,*) ' transformed orbitals '
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END_PROVIDER
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subroutine trf_to_natorb()
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implicit none
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BEGIN_DOC
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! save the diagonal somewhere, in inverse order
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! 4-index-transform the 2-particle density matrix over active orbitals
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! correct the bielectronic integrals
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! correct the monoelectronic integrals
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! put integrals on file, as well orbitals, and the density matrices
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!
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END_DOC
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integer :: i,j,k,l,t,u,p,q,pp
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real*8 :: d(n_act_orb),d1(n_act_orb),d2(n_act_orb)
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! we recalculate total energies
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write(6,*)
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write(6,*) ' recalculating energies after the transformation '
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write(6,*)
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write(6,*)
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real*8 :: e_one_all
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real*8 :: e_two_all
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integer :: ii
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integer :: jj
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integer :: t3
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integer :: tt
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integer :: u3
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integer :: uu
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integer :: v
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integer :: v3
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integer :: vv
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integer :: x
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integer :: x3
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integer :: xx
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e_one_all=0.D0
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e_two_all=0.D0
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do i=1,n_core_orb
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ii=list_core(i)
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e_one_all+=2.D0*one_ints_no(ii,ii)
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do j=1,n_core_orb
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jj=list_core(j)
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e_two_all+=2.D0*bielec_PQxx_no(ii,ii,j,j)-bielec_PQxx_no(ii,jj,j,i)
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end do
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do t=1,n_act_orb
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tt=list_act(t)
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t3=t+n_core_orb
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e_two_all += occnum(list_act(t)) * &
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(2.d0*bielec_PQxx_no(tt,tt,i,i) - bielec_PQxx_no(tt,ii,i,t3))
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end do
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end do
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do t=1,n_act_orb
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tt=list_act(t)
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e_one_all += occnum(list_act(t))*one_ints_no(tt,tt)
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do u=1,n_act_orb
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uu=list_act(u)
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do v=1,n_act_orb
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v3=v+n_core_orb
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do x=1,n_act_orb
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x3=x+n_core_orb
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e_two_all +=P0tuvx_no(t,u,v,x)*bielec_PQxx_no(tt,uu,v3,x3)
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end do
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end do
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end do
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end do
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write(6,*) ' e_one_all = ',e_one_all
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write(6,*) ' e_two_all = ',e_two_all
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ecore =nuclear_repulsion
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ecore_bis=nuclear_repulsion
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do i=1,n_core_orb
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ii=list_core(i)
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ecore +=2.D0*one_ints_no(ii,ii)
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ecore_bis+=2.D0*one_ints_no(ii,ii)
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do j=1,n_core_orb
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jj=list_core(j)
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ecore +=2.D0*bielec_PQxx_no(ii,ii,j,j)-bielec_PQxx_no(ii,jj,j,i)
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ecore_bis+=2.D0*bielec_PxxQ_no(ii,i,j,jj)-bielec_PxxQ_no(ii,j,j,ii)
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end do
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end do
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eone =0.D0
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eone_bis=0.D0
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etwo =0.D0
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etwo_bis=0.D0
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etwo_ter=0.D0
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do t=1,n_act_orb
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tt=list_act(t)
|
||||
t3=t+n_core_orb
|
||||
eone += occnum(list_act(t))*one_ints_no(tt,tt)
|
||||
eone_bis += occnum(list_act(t))*one_ints_no(tt,tt)
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
eone += occnum(list_act(t)) * &
|
||||
(2.D0*bielec_PQxx_no(tt,tt,i,i ) - bielec_PQxx_no(tt,ii,i,t3))
|
||||
eone_bis += occnum(list_act(t)) * &
|
||||
(2.D0*bielec_PxxQ_no(tt,t3,i,ii) - bielec_PxxQ_no(tt,i ,i,tt))
|
||||
end do
|
||||
do u=1,n_act_orb
|
||||
uu=list_act(u)
|
||||
u3=u+n_core_orb
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
real*8 :: h1,h2,h3
|
||||
h1=bielec_PQxx_no(tt,uu,v3,x3)
|
||||
h2=bielec_PxxQ_no(tt,u3,v3,xx)
|
||||
h3=bielecCI_no(t,u,v,xx)
|
||||
etwo +=P0tuvx_no(t,u,v,x)*h1
|
||||
etwo_bis+=P0tuvx_no(t,u,v,x)*h2
|
||||
etwo_ter+=P0tuvx_no(t,u,v,x)*h3
|
||||
if ((abs(h1-h2).gt.1.D-14).or.(abs(h1-h3).gt.1.D-14)) then
|
||||
write(6,9901) t,u,v,x,h1,h2,h3
|
||||
9901 format('aie: ',4I4,3E20.12)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
write(6,*) ' energy contributions '
|
||||
write(6,*) ' core energy = ',ecore,' using PQxx integrals '
|
||||
write(6,*) ' core energy (bis) = ',ecore,' using PxxQ integrals '
|
||||
write(6,*) ' 1el energy = ',eone ,' using PQxx integrals '
|
||||
write(6,*) ' 1el energy (bis) = ',eone ,' using PxxQ integrals '
|
||||
write(6,*) ' 2el energy = ',etwo ,' using PQxx integrals '
|
||||
write(6,*) ' 2el energy (bis) = ',etwo_bis,' using PxxQ integrals '
|
||||
write(6,*) ' 2el energy (ter) = ',etwo_ter,' using tuvP integrals '
|
||||
write(6,*) ' ----------------------------------------- '
|
||||
write(6,*) ' sum of all = ',eone+etwo+ecore
|
||||
write(6,*)
|
||||
SOFT_TOUCH ecore ecore_bis eone eone_bis etwo etwo_bis etwo_ter
|
||||
|
||||
end subroutine trf_to_natorb
|
||||
|
||||
|
||||
@ -51,6 +51,7 @@ END_PROVIDER
|
||||
integer :: ierr,matz,i
|
||||
real*8 :: c0
|
||||
|
||||
if (bavard) then
|
||||
write(6,*) ' SXdiag : lowest 5 eigenvalues '
|
||||
write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
|
||||
write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
|
||||
@ -59,6 +60,7 @@ END_PROVIDER
|
||||
write(6,*) ' 5 - ',SXeigenval(5),SXeigenvec(1,5)
|
||||
write(6,*)
|
||||
write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
|
||||
endif
|
||||
energy_improvement = SXeigenval(1)
|
||||
|
||||
integer :: best_vector
|
||||
@ -73,17 +75,21 @@ END_PROVIDER
|
||||
end if
|
||||
end do
|
||||
|
||||
write(6,*) ' SXdiag : eigenvalue for best overlap with '
|
||||
write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
|
||||
energy_improvement = SXeigenval(best_vector)
|
||||
|
||||
c0=SXeigenvec(1,best_vector)
|
||||
if (bavard) then
|
||||
write(6,*) ' SXdiag : eigenvalue for best overlap with '
|
||||
write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
|
||||
write(6,*) ' weight of the 1st element ',c0
|
||||
endif
|
||||
|
||||
c0=SXeigenvec(1,best_vector)
|
||||
|
||||
do i=1,nMonoEx+1
|
||||
SXvector(i)=SXeigenvec(i,best_vector)/c0
|
||||
! write(6,*) ' component No ',i,' : ',SXvector(i)
|
||||
end do
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
@ -42,8 +42,6 @@
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' e_one_all = ',e_one_all
|
||||
write(6,*) ' e_two_all = ',e_two_all
|
||||
ecore =nuclear_repulsion
|
||||
ecore_bis=nuclear_repulsion
|
||||
do i=1,n_core_orb
|
||||
@ -98,24 +96,6 @@
|
||||
end do
|
||||
end do
|
||||
|
||||
write(6,*) ' energy contributions '
|
||||
write(6,*) ' core energy = ',ecore,' using PQxx integrals '
|
||||
write(6,*) ' core energy (bis) = ',ecore,' using PxxQ integrals '
|
||||
write(6,*) ' 1el energy = ',eone ,' using PQxx integrals '
|
||||
write(6,*) ' 1el energy (bis) = ',eone ,' using PxxQ integrals '
|
||||
write(6,*) ' 2el energy = ',etwo ,' using PQxx integrals '
|
||||
write(6,*) ' 2el energy (bis) = ',etwo_bis,' using PxxQ integrals '
|
||||
write(6,*) ' 2el energy (ter) = ',etwo_ter,' using tuvP integrals '
|
||||
write(6,*) ' ----------------------------------------- '
|
||||
write(6,*) ' sum of all = ',eone+etwo+ecore
|
||||
write(6,*)
|
||||
write(6,*) ' nuclear (qp) = ',nuclear_repulsion
|
||||
write(6,*) ' core energy (qp) = ',core_energy
|
||||
write(6,*) ' 1el energy (qp) = ',psi_energy_h_core(1)
|
||||
write(6,*) ' 2el energy (qp) = ',psi_energy_two_e(1)
|
||||
write(6,*) ' nuc + 1 + 2 (qp) = ',nuclear_repulsion+psi_energy_h_core(1)+psi_energy_two_e(1)
|
||||
write(6,*) ' <0|H|0> (qp) = ',psi_energy_with_nucl_rep(1)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user