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the casscf does not work with mo optimization ...

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eginer 2024-07-12 18:25:17 +02:00
parent 228796cff5
commit 6985d4d549
4 changed files with 94 additions and 80 deletions
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6
src/casscf_cipsi/EZFIO.cfg
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@ -79,3 +79,9 @@ type: logical
doc: If |true|, the pt2_max value in the CIPSI is set to 10-10 and will not change
interface: ezfio,provider,ocaml
default: False
[act_mos_opt]
type: logical
doc: If |true|, the active orbitals are also optimized variationally
interface: ezfio,provider,ocaml
default: False

2
src/casscf_cipsi/NEED
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@ -3,4 +3,4 @@ selectors_full
generators_cas
two_body_rdm
dav_general_mat
mo_optimization
mo_optimization_utils

166
src/casscf_cipsi/casscf.irp.f
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@ -46,94 +46,101 @@ subroutine run
do while (.not.converged)
print*,'pt2_max = ',pt2_max
call run_stochastic_cipsi(Ev,PT2)
print*,'Ev,PT2',Ev(1),PT2(1)
E_PT2(1:N_states) = Ev(1:N_states) + PT2(1:N_states)
energy_old = energy
energy = eone+etwo+ecore
pt2_max_before = pt2_max
call write_time(6)
call write_int(6,iteration,'CAS-SCF iteration = ')
call write_double(6,energy,'State-average CAS-SCF energy = ')
! if(n_states == 1)then
! call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
! call ezfio_get_casscf_cipsi_energy(PT2)
double precision :: delta_E_istate, e_av
e_av = 0.d0
do istate=1,N_states
e_av += state_average_weight(istate) * Ev(istate)
if(istate.gt.1)then
delta_E_istate = E_PT2(istate) - E_PT2(1)
write(*,'(A6,I2,A18,F16.10)')'state ',istate,' Delta E+PT2 = ',delta_E_istate
endif
write(*,'(A6,I2,A18,F16.10)')'state ',istate,' E + PT2 energy = ',E_PT2(istate)
write(*,'(A6,I2,A18,F16.10)')'state ',istate,' PT2 energy = ',PT2(istate)
! call write_double(6,E_PT2(istate),'E + PT2 energy = ')
! call write_double(6,PT2(istate),' PT2 = ')
enddo
call write_double(6,e_av,'State-average CAS-SCF energy bis = ')
call write_double(6,pt2_max,' PT2_MAX = ')
! if(act_mos_opt)then DOES NOT WORK
! call run_orb_opt_trust_v2
! call run_stochastic_cipsi(Ev,PT2)
! endif
print*,''
call write_double(6,norm_grad_vec2,'Norm of gradients = ')
call write_double(6,norm_grad_vec2_tab(1), ' Core-active gradients = ')
call write_double(6,norm_grad_vec2_tab(2), ' Core-virtual gradients = ')
call write_double(6,norm_grad_vec2_tab(3), ' Active-virtual gradients = ')
print*,''
call write_double(6,energy_improvement, 'Predicted energy improvement = ')
if(criterion_casscf == "energy")then
converged = dabs(energy_improvement) < thresh_scf
else if (criterion_casscf == "gradients")then
converged = norm_grad_vec2 < thresh_scf
else if (criterion_casscf == "e_pt2")then
delta_E = 0.d0
do istate = 1, N_states
delta_E += dabs(E_PT2(istate) - ept2_before(istate))
enddo
converged = dabs(delta_E) < thresh_casscf
endif
ept2_before = E_PT2
if(.not.small_active_space)then
if(adaptive_pt2_max)then
pt2_max = dabs(energy_improvement / (pt2_relative_error))
pt2_max = min(pt2_max, pt2_max_before)
if(n_act_orb.ge.n_big_act_orb)then
pt2_max = max(pt2_max,pt2_min_casscf)
endif
if(.True.)then
print*,'Ev,PT2',Ev(1),PT2(1)
E_PT2(1:N_states) = Ev(1:N_states) + PT2(1:N_states)
energy_old = energy
energy = eone+etwo+ecore
pt2_max_before = pt2_max
call write_time(6)
call write_int(6,iteration,'CAS-SCF iteration = ')
call write_double(6,energy,'State-average CAS-SCF energy = ')
!! if(n_states == 1)then
!! call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
!! call ezfio_get_casscf_cipsi_energy(PT2)
double precision :: delta_E_istate, e_av
e_av = 0.d0
do istate=1,N_states
e_av += state_average_weight(istate) * Ev(istate)
if(istate.gt.1)then
delta_E_istate = E_PT2(istate) - E_PT2(1)
write(*,'(A6,I2,A18,F16.10)')'state ',istate,' Delta E+PT2 = ',delta_E_istate
endif
write(*,'(A6,I2,A18,F16.10)')'state ',istate,' E + PT2 energy = ',E_PT2(istate)
write(*,'(A6,I2,A18,F16.10)')'state ',istate,' PT2 energy = ',PT2(istate)
!! call write_double(6,E_PT2(istate),'E + PT2 energy = ')
!! call write_double(6,PT2(istate),' PT2 = ')
enddo
call write_double(6,e_av,'State-average CAS-SCF energy bis = ')
call write_double(6,pt2_max,' PT2_MAX = ')
!! endif
print*,''
call write_double(6,norm_grad_vec2,'Norm of gradients = ')
call write_double(6,norm_grad_vec2_tab(1), ' Core-active gradients = ')
call write_double(6,norm_grad_vec2_tab(2), ' Core-virtual gradients = ')
call write_double(6,norm_grad_vec2_tab(3), ' Active-virtual gradients = ')
print*,''
call write_double(6,energy_improvement, 'Predicted energy improvement = ')
if(criterion_casscf == "energy")then
converged = dabs(energy_improvement) < thresh_scf
else if (criterion_casscf == "gradients")then
converged = norm_grad_vec2 < thresh_scf
else if (criterion_casscf == "e_pt2")then
delta_E = 0.d0
do istate = 1, N_states
delta_E += dabs(E_PT2(istate) - ept2_before(istate))
enddo
converged = dabs(delta_E) < thresh_casscf
endif
endif
print*,''
call write_double(6,pt2_max, 'PT2_MAX for next iteration = ')
mo_coef = NewOrbs
mo_occ = occnum
if(.not.converged)then
call save_mos
iteration += 1
if(norm_grad_vec2.gt.0.01d0)then
N_det = N_states
else
N_det = max(N_det/8 ,N_states)
endif
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
read_wf = .True.
call clear_mo_map
SOFT_TOUCH mo_coef N_det psi_det psi_coef
ept2_before = E_PT2
if(.not.small_active_space)then
if(adaptive_pt2_max)then
SOFT_TOUCH pt2_max
pt2_max = dabs(energy_improvement / (pt2_relative_error))
pt2_max = min(pt2_max, pt2_max_before)
if(n_act_orb.ge.n_big_act_orb)then
pt2_max = max(pt2_max,pt2_min_casscf)
endif
endif
endif
if(iteration .gt. 3)then
state_following_casscf = state_following_casscf_cipsi_save
soft_touch state_following_casscf
print*,''
call write_double(6,pt2_max, 'PT2_MAX for next iteration = ')
mo_coef = NewOrbs
mo_occ = occnum
if(.not.converged)then
call save_mos
iteration += 1
if(norm_grad_vec2.gt.0.01d0)then
N_det = N_states
else
N_det = max(N_det/8 ,N_states)
endif
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
read_wf = .True.
call clear_mo_map
SOFT_TOUCH mo_coef N_det psi_det psi_coef
if(.not.small_active_space)then
if(adaptive_pt2_max)then
SOFT_TOUCH pt2_max
endif
endif
if(iteration .gt. 3)then
state_following_casscf = state_following_casscf_cipsi_save
soft_touch state_following_casscf
endif
endif
endif
enddo
if(.True.)then
integer :: i
print*,'Converged CASSCF '
print*,'--------------------------'
@ -153,6 +160,7 @@ subroutine run
! write(*,*)mcscf_fock_alpha_mo(i,i)
enddo
endif
end

0
src/mo_optimization_utils/class.irp.f → src/mo_optimization/class.irp.f
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