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https://github.com/LCPQ/quantum_package
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experimental - OLD_LAMBDA and NO_MONO_DRESSING
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Yann Garniron
parent
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commit
2774af5bbd
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@ -1,50 +1,74 @@
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!
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! BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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! &BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
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! implicit none
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! BEGIN_DOC
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! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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! END_DOC
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! integer :: i,k
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! double precision :: ihpsi_current(N_states)
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! integer :: i_pert_count
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! double precision :: hii, lambda_pert
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! lambda_mrcc_pt2(:) = 0d0
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! i_pert_count = 0
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! lambda_mrcc = 0.d0
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!
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! do i=1,N_det_non_ref
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! call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref, &
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! size(psi_ref_coef,1), N_states,ihpsi_current)
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! call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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! do k=1,N_states
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! if (ihpsi_current(k) == 0.d0) then
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! ihpsi_current(k) = 1.d-32
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! endif
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! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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! if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-5 ) then
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! i_pert_count += 1
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! lambda_mrcc(k,i) = 0.d0
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! lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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! if((ihpsi_current(k) * lambda_pert) < 0.5d0 * psi_non_ref_coef_restart(i,k) ) then
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! lambda_mrcc(k,i) = 0.d0
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! endif
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! endif
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! double precision, parameter :: x = 2.d0
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! if (lambda_mrcc(k,i) > x) then
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! lambda_mrcc(k,i) = x
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! else if (lambda_mrcc(k,i) < -x) then
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! lambda_mrcc(k,i) = -x
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BEGIN_PROVIDER [ integer, mrmode ]
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&BEGIN_PROVIDER [ logical, old_lambda ]
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&BEGIN_PROVIDER [ logical, no_mono_dressing ]
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implicit none
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CHARACTER(len=255) :: test
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CALL get_environment_variable("OLD_LAMBDA", test)
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old_lambda = trim(test) /= "" .and. trim(test) /= "0"
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CALL get_environment_variable("NO_MONO_DRESSING", test)
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no_mono_dressing = trim(test) /= "" .and. trim(test) /= "0"
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print *, "old", old_lambda, "mono", no_mono_dressing
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mrmode = 0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc_old, (N_states,psi_det_size) ]
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&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2_old, (0:psi_det_size) ]
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implicit none
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BEGIN_DOC
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cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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END_DOC
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integer :: i,k
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double precision :: ihpsi_current(N_states)
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integer :: i_pert_count
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double precision :: hii, lambda_pert
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integer :: N_lambda_mrcc_pt2
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double precision, parameter :: x = 2.d0
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i_pert_count = 0
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lambda_mrcc_old = 0.d0
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N_lambda_mrcc_pt2 = 0
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lambda_mrcc_pt2_old(0) = 0
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref, &
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size(psi_ref_coef,1), N_states,ihpsi_current)
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call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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do k=1,N_states
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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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lambda_mrcc_old(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-5 ) then
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i_pert_count += 1
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lambda_mrcc_old(k,i) = 0.d0
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if (lambda_mrcc_pt2_old(N_lambda_mrcc_pt2) /= i) then
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N_lambda_mrcc_pt2 += 1
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lambda_mrcc_pt2_old(N_lambda_mrcc_pt2) = i
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endif
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! lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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! if((ihpsi_current(k) * lambda_pert) < 0.5d0 * psi_non_ref_coef_restart(i,k) ) then
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! lambda_mrcc_old(k,i) = 0.d0
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! endif
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! enddo
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! enddo
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!
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! print*,'N_det_non_ref = ',N_det_non_ref
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! print*,'Number of ignored determinants = ',i_pert_count
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! print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
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! print*,'lambda min/max = ',maxval(dabs(lambda_mrcc)), minval(dabs(lambda_mrcc))
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!
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! END_PROVIDER
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endif
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if (lambda_mrcc_old(k,i) > x) then
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lambda_mrcc_old(k,i) = x
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else if (lambda_mrcc_old(k,i) < -x) then
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lambda_mrcc_old(k,i) = -x
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endif
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enddo
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enddo
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lambda_mrcc_pt2_old(0) = N_lambda_mrcc_pt2
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print*,'N_det_non_ref = ',N_det_non_ref
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print*,'Number of ignored determinants = ',i_pert_count
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print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
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print*,'lambda min/max = ',maxval(dabs(lambda_mrcc_old)), minval(dabs(lambda_mrcc_old))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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@ -58,11 +82,15 @@
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integer :: i_pert_count
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double precision :: hii, lambda_pert
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integer :: N_lambda_mrcc_pt2
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i_pert_count = 0
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lambda_mrcc = 0.d0
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N_lambda_mrcc_pt2 = 0
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lambda_mrcc_pt2(0) = 0
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if(old_lambda) then
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lambda_mrcc = lambda_mrcc_old
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lambda_mrcc_pt2 = lambda_mrcc_pt2_old
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else
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i_pert_count = 0
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lambda_mrcc = 0.d0
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N_lambda_mrcc_pt2 = 0
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lambda_mrcc_pt2(0) = 0
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
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@ -85,9 +113,10 @@
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enddo
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enddo
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lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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end if
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print*,'N_det_non_ref = ',N_det_non_ref
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print*,'Number of ignored determinants = ',i_pert_count
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!print*,'Number of ignored determinants = ',i_pert_count
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print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
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print*,'lambda max = ',maxval(dabs(lambda_mrcc))
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@ -124,11 +124,11 @@ END_PROVIDER
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provide lambda_mrcc
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do i_state = 1, N_states
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!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
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!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(no_mono_dressing,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
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do i=1,N_det_ref
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do j=1,i
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call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
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if(degree /= 2 .and. degree /= 0) cycle
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if(no_mono_dressing .and. degree == 1) cycle
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delta_cas(i,j,i_state) = 0d0
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do k=1,N_det_non_ref
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@ -1,10 +1,5 @@
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BEGIN_PROVIDER [ integer, mrmode ]
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END_PROVIDER
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subroutine run(N_st,energy)
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implicit none
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@ -109,71 +104,3 @@ subroutine print_cas_coefs
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end
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! subroutine run_mrcepa0
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! implicit none
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! call set_generators_bitmasks_as_holes_and_particles
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! call mrcepa0_iterations
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! end
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!
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!
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! subroutine mrcepa0_iterations
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! implicit none
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!
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! integer :: i,j
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!
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! double precision :: E_new, E_old, delta_e
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! integer :: iteration,i_oscillations
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! double precision :: E_past(4), lambda
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! E_new = 0.d0
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! delta_E = 1.d0
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! iteration = 0
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! j = 1
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! i_oscillations = 0
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! lambda = 1.d0
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! do while (delta_E > 1.d-7)
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! iteration += 1
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! print *, '==========================='
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! print *, 'MRCEPA0 Iteration', iteration
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! print *, '==========================='
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! print *, ''
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! E_old = sum(ci_energy_dressed)
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! call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
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! call diagonalize_ci_dressed(lambda)
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! E_new = sum(ci_energy_dressed)
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! delta_E = dabs(E_new - E_old)
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! ! if (E_new > E_old) then
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! ! lambda = lambda * 0.7d0
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! ! else
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! ! lambda = min(1.d0, lambda * 1.1d0)
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! ! endif
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! ! print *, 'energy lambda ', lambda
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! ! E_past(j) = E_new
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! ! j +=1
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! call save_wavefunction
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! if (iteration > 10) then
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! exit
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! endif
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! print*,'------------'
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! print*,'VECTOR'
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! do i = 1, N_det_ref
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! print*,''
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! print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
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! print*,'delta_ii(i,1) = ',delta_ii(i,1)
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! enddo
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! print*,'------------'
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! enddo
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! call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
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! call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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! call save_wavefunction
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! end
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