mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-08 20:33:26 +01:00
N_states > 1
This commit is contained in:
Yann Garniron
parent
e319cb7f1d
commit
6481083bc3
@ -1,93 +1,11 @@
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use bitmasks
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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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&BEGIN_PROVIDER [ integer, lambda_mrcc_pt3_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, N_lambda_mrcc_pt3
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double precision, parameter :: x = 2.d0
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double precision :: nurm
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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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N_lambda_mrcc_pt3 = 0
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lambda_mrcc_pt2_old(0) = 0
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lambda_mrcc_pt3_old(0) = 0
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if(N_states > 1) stop "old lambda N_states == 1"
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nurm = 0d0
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do i=1,N_det_ref
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nurm += psi_ref_coef(i,1)**2
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end do
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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 .or. lambda_mrcc_old(k,i) > 0d0) then
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if ( dabs(ihpsi_current(k))*sqrt(psi_non_ref_coef(i,k)**2 / nurm) < 1.d-5 .or. lambda_mrcc_old(k,i) > 0d0) 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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else
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if (lambda_mrcc_pt3_old(N_lambda_mrcc_pt3) /= i) then
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N_lambda_mrcc_pt3 += 1
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lambda_mrcc_pt3_old(N_lambda_mrcc_pt3) = i
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endif
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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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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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lambda_mrcc_pt3_old(0) = N_lambda_mrcc_pt3
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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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BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states, N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
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&BEGIN_PROVIDER [ integer, lambda_mrcc_pt3, (0:psi_det_size) ]
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implicit none
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@ -99,49 +17,41 @@ END_PROVIDER
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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, N_lambda_mrcc_pt3
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integer :: histo(200), j
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histo = 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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lambda_mrcc_pt3 = lambda_mrcc_pt3_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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N_lambda_mrcc_pt3 = 0
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lambda_mrcc_pt2(0) = 0
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lambda_mrcc_pt3(0) = 0
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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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N_lambda_mrcc_pt3 = 0
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lambda_mrcc_pt2(0) = 0
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lambda_mrcc_pt3(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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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) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
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lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
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i_pert_count += 1
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lambda_mrcc(k,i) = 0.d0
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if (lambda_mrcc_pt2(N_lambda_mrcc_pt2) /= i) then
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N_lambda_mrcc_pt2 += 1
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lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
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endif
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lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
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lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
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i_pert_count += 1
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lambda_mrcc(k,i) = 0.d0
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if (lambda_mrcc_pt2(N_lambda_mrcc_pt2) /= i) then
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N_lambda_mrcc_pt2 += 1
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lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
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endif
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else
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if (lambda_mrcc_pt3(N_lambda_mrcc_pt3) /= i) then
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N_lambda_mrcc_pt3 += 1
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lambda_mrcc_pt3(N_lambda_mrcc_pt3) = i
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endif
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else
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if (lambda_mrcc_pt3(N_lambda_mrcc_pt3) /= i) then
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N_lambda_mrcc_pt3 += 1
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lambda_mrcc_pt3(N_lambda_mrcc_pt3) = i
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endif
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enddo
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endif
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enddo
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lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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lambda_mrcc_pt3(0) = N_lambda_mrcc_pt3
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end if
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enddo
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lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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lambda_mrcc_pt3(0) = N_lambda_mrcc_pt3
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print*,'N_det_non_ref = ',N_det_non_ref
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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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@ -149,44 +59,6 @@ END_PROVIDER
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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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! &BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
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! &BEGIN_PROVIDER [ integer, lambda_mrcc_pt3, (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,ii,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, phase
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! integer :: N_lambda_mrcc_pt2, N_lambda_mrcc_pt3, degree
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! integer :: exc(N_int, 2)
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! histo = 0
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!
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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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! N_lambda_mrcc_pt3 = 0
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! lambda_mrcc_pt2(0) = 0
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! lambda_mrcc_pt3(0) = 0
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!
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! do ii=1, N_det_ref
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! do i=1,N_det_non_ref
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! call get_excitation(psi_ref(1,1,II), psi_non_ref(1,1,i), exc, degree, phase, N_int)
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! if(degree == -1) cycle
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! call i_H_j(psi_non_ref(1,1,ii),psi_non_ref(1,1,i),N_int,hii)
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!
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!
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! lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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! lambda_mrcc_pt3(0) = N_lambda_mrcc_pt3
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!
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! print*,'N_det_non_ref = ',N_det_non_ref
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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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! print*,'Number of ignored determinants = ',i_pert_count
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!
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! END_PROVIDER
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BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
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@ -362,16 +234,6 @@ logical function is_generable(det1, det2, Nint)
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return
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end if
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if(degree > 2) stop "?22??"
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!!!!!
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! call dec_exc(exc, h1, h2, p1, p2)
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! f = searchExc(toutmoun(1,1), (/h1, h2, p1, p2/), hh_shortcut(hh_shortcut(0)+1)-1)
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! !print *, toutmoun(:,1), hh_shortcut(hh_shortcut(0)+1)-1, (/h1, h2, p1, p2/)
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! if(f /= -1) then
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! is_generable = .true.
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! if(.not. excEq(toutmoun(1,f), (/h1, h2, p1, p2/))) stop "????"
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! end if
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! ! print *, f
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! return
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call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
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@ -680,10 +542,10 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
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BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1, N_states) ]
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implicit none
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logical :: ok
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integer :: i, j, k, II, pp, hh, ind, wk, nex, a_col, at_row
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integer :: i, j, k, s, II, pp, hh, ind, wk, nex, a_col, at_row
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integer, external :: searchDet, unsortedSearchDet
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integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
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integer :: N, INFO, AtA_size, r1, r2
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@ -691,22 +553,36 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
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double precision :: t, norm, cx
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integer, allocatable :: A_ind(:,:), lref(:), AtA_ind(:), A_ind_mwen(:), col_shortcut(:), N_col(:)
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if(n_states /= 1) stop "n_states /= 1"
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nex = hh_shortcut(hh_shortcut(0)+1)-1
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print *, "TI", nex, N_det_non_ref
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allocate(A_ind(N_det_ref+1, nex), A_val(N_det_ref+1, nex))
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allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL !!!!!!!!
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allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL ? !!!!!!!!
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allocate(x(nex), AtB(nex))
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allocate(A_val_mwen(nex), A_ind_mwen(nex))
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allocate(N_col(nex), col_shortcut(nex), B(N_det_non_ref))
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allocate (x_new(nex))
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do s = 1, N_states
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A_val = 0d0
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A_ind = 0
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AtA_ind = 0
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AtA_val = 0d0
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x = 0d0
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AtB = 0d0
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A_val_mwen = 0d0
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A_ind_mwen = 0
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N_col = 0
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col_shortcut = 0
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B = 0d0
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x_new = 0d0
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!$OMP PARALLEL DO schedule(static,10) default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind) &
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!$OMP shared(hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref) &
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!$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref) &
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!$OMP private(lref, pp, II, ok, myMask, myDet, ind, wk)
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do hh = 1, hh_shortcut(0)
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!print *, hh, "/", hh_shortcut(0)
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do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
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allocate(lref(N_det_non_ref))
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lref = 0
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@ -715,12 +591,8 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
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if(.not. ok) cycle
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call apply_particle(myMask, pp_exists(1, pp), myDet, ok, N_int)
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if(.not. ok) cycle
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!ind = unsortedSearchDet(psi_non_ref(1,1,1), myDet, N_det_non_ref, N_int)
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ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
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if(ind /= -1) then
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!iwk = wk+1
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!A_val(wk, pp) = psi_ref_coef(II, 1)
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!A_ind(wk, pp) = psi_non_ref_sorted_idx(ind)
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lref(psi_non_ref_sorted_idx(ind)) = II
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end if
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end do
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@ -728,7 +600,7 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
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do i=1, N_det_non_ref
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if(lref(i) /= 0) then
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wk += 1
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A_val(wk, pp) = psi_ref_coef(lref(i), 1)
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A_val(wk, pp) = psi_ref_coef(lref(i), s)
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A_ind(wk, pp) = i
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end if
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end do
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@ -744,13 +616,13 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
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N_col = 0
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!$OMP PARALLEL DO schedule(dynamic, 100) default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref) &
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!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen) &
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!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind)
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!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s)
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do at_row = 1, nex
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wk = 0
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if(mod(at_row, 10000) == 0) print *, "AtA", at_row, "/", nex
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do i=1,N_det_ref
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if(A_ind(i, at_row) == 0) exit
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AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_row), 1) * A_val(i, at_row)
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AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_row), s) * A_val(i, at_row)
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end do
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do a_col = 1, nex
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t = 0d0
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@ -769,15 +641,11 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
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end do
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if(a_col == at_row) then
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t = (t + 1d0)! / 2d0
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!print *, a_col, t-1d0
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t = (t + 1d0)
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end if
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if(t /= 0d0) then
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wk += 1
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!AtA_ind(1, wk) = at_row
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!AtA_ind(2, wk) = a_col
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A_ind_mwen(wk) = a_col
|
||||
!AtA_val(wk) = t
|
||||
A_val_mwen(wk) = t
|
||||
end if
|
||||
end do
|
||||
@ -796,7 +664,6 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
|
||||
x = AtB
|
||||
if(AtA_size > size(AtA_val)) stop "SIZA"
|
||||
print *, "ATA SIZE", ata_size
|
||||
allocate (x_new(nex))
|
||||
integer :: iproc, omp_get_thread_num
|
||||
iproc = omp_get_thread_num()
|
||||
do i=1,nex
|
||||
@ -821,7 +688,7 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
|
||||
double precision :: norm_cas
|
||||
norm_cas = 0d0
|
||||
do i = 1, N_det_ref
|
||||
norm_cas += psi_ref_coef(i,1)**2
|
||||
norm_cas += psi_ref_coef(i,s)**2
|
||||
end do
|
||||
|
||||
norm = 0d0
|
||||
@ -831,23 +698,6 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
|
||||
t = t + X_new(j) * X_new(j)
|
||||
end do
|
||||
|
||||
!t = (1d0 - norm_cas) / t
|
||||
!x_new = x_new * sqrt(t)
|
||||
!!!!!!!!!!!!!!
|
||||
!B = 0d0
|
||||
!do i=1, nex
|
||||
! do j=1, N_det_ref
|
||||
! if(A_ind(j, i) == 0) exit
|
||||
! B(A_ind(j, i)) += A_val(j, i) * x(i)
|
||||
! end do
|
||||
!end do
|
||||
!t = 0d0
|
||||
!do i=1, size(B)
|
||||
! t += B(i)**2
|
||||
!end do
|
||||
!print *, "NORMT", sqrt(t + norm_cas)
|
||||
!x_new = x_new / sqrt(t + norm_cas)
|
||||
!!!!!!!!!!
|
||||
|
||||
t = (1d0 / norm_cas - 1d0) / t
|
||||
x_new = x_new * sqrt(t)
|
||||
@ -858,7 +708,7 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
|
||||
end do
|
||||
|
||||
|
||||
if(mod(k, 50) == 0) then
|
||||
if(mod(k, 100) == 0) then
|
||||
print *, "residu ", k, norm, "norm t", sqrt(t)
|
||||
end if
|
||||
|
||||
@ -866,77 +716,50 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
|
||||
end do
|
||||
print *, "CONVERGENCE : ", norm
|
||||
|
||||
dIj_unique(:size(X), s) = X(:)
|
||||
|
||||
|
||||
!do k=0,500
|
||||
! if(k == 1) print *, X(:10)
|
||||
! x_new = 0d0
|
||||
! A_dense = 0d0
|
||||
! !!$OMP PARALLEL DO schedule(dynamic, 10) default(none) shared(k, psi_non_ref_coef, x_new, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref) &
|
||||
! !!$OMP private(a_col, t, i, cx) &
|
||||
! !!$OMP firstprivate(A_dense)
|
||||
! do at_row = 1, nex
|
||||
! ! ! d DIR$ IVDEP
|
||||
! cx = 0d0
|
||||
! do i=1,N_det_ref
|
||||
! if(A_ind(i, at_row) == 0) exit
|
||||
! if(k /= 0) A_dense(A_ind(i, at_row)) = A_val(i, at_row)
|
||||
! cx = cx + psi_non_ref_coef(A_ind(i, at_row), 1) * A_val(i, at_row)
|
||||
! !x_new(at_row) = x_new(at_row) + psi_non_ref_coef(A_ind(i, at_row), 1) * A_val(i, at_row)
|
||||
! end do
|
||||
! if(k == 0) then
|
||||
! x_new(at_row) = cx
|
||||
! cycle
|
||||
! end if
|
||||
! do a_col = 1, nex
|
||||
! t = 0d0
|
||||
! do i = 1, N_det_ref
|
||||
! if(A_ind(i, a_col) == 0) exit
|
||||
! t = t - A_val(i, a_col) * A_dense(A_ind(i, a_col)) ! -= pcq I-A
|
||||
! end do
|
||||
! if(a_col == at_row) t = t + 1d0
|
||||
! cx = cx + t * x(a_col)
|
||||
! !x_new(at_row) = x_new(at_row) + t * x(a_col)
|
||||
! end do
|
||||
! x_new(at_row) = cx
|
||||
! do i=1,N_det_ref
|
||||
! if(A_ind(i, at_row) == 0) exit
|
||||
! A_dense(A_ind(i, at_row)) = 0d0
|
||||
! end do
|
||||
! end do
|
||||
! !!$OMP END PARALLEL DO
|
||||
end do
|
||||
|
||||
! norm = 0d0
|
||||
! do j=1, size(X)
|
||||
! norm += (X_new(j) - X(j))**2
|
||||
! X(j) = X_new(j)
|
||||
! end do
|
||||
! print *, "residu ", k, norm
|
||||
! if(norm < 1d-10) exit
|
||||
!end do
|
||||
!
|
||||
|
||||
dIj(:size(X)) = X(:)
|
||||
!print *, X
|
||||
print *, "done"
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
double precision function get_dij_index(II, i, Nint)
|
||||
integer, intent(in) :: II, i, Nint
|
||||
double precision, external :: get_dij
|
||||
BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
|
||||
integer :: s,i,j
|
||||
print *, "computing amplitudes..."
|
||||
do s=1, N_states
|
||||
do i=1, N_det_non_ref
|
||||
do j=1, N_det_ref
|
||||
dij(j, i, s) = get_dij_index(j, i, s, N_int)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
print *, "done computing amplitudes"
|
||||
END_PROVIDER
|
||||
|
||||
if(dabs(psi_ref_coef(II, 1)) > 1d-1) then
|
||||
get_dij_index = psi_non_ref_coef(i, 1) / psi_ref_coef(II, 1)
|
||||
|
||||
|
||||
|
||||
double precision function get_dij_index(II, i, s, Nint)
|
||||
integer, intent(in) :: II, i, s, Nint
|
||||
double precision, external :: get_dij
|
||||
double precision :: HIi
|
||||
|
||||
if(lambda_type == 0) then
|
||||
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint)
|
||||
else
|
||||
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint)
|
||||
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
|
||||
get_dij_index = HIi * lambda_mrcc(s, i)
|
||||
end if
|
||||
end function
|
||||
|
||||
|
||||
double precision function get_dij(det1, det2, Nint)
|
||||
double precision function get_dij(det1, det2, s, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: s, Nint
|
||||
integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
|
||||
integer :: degree, f, exc(0:2, 2, 2), t
|
||||
integer*2 :: h1, h2, p1, p2, s1, s2
|
||||
@ -976,7 +799,7 @@ double precision function get_dij(det1, det2, Nint)
|
||||
end if
|
||||
|
||||
if(t /= -1) then
|
||||
get_dij = dIj(t - 1 + hh_shortcut(f))
|
||||
get_dij = dIj_unique(t - 1 + hh_shortcut(f), s)
|
||||
end if
|
||||
end function
|
||||
|
||||
|
||||
@ -6,7 +6,7 @@ use bitmasks
|
||||
&BEGIN_PROVIDER [ double precision, delta_ii_mrcc, (N_states, N_det_ref) ]
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer :: gen, h, p, i_state, n, t, i, h1, h2, p1, p2, s1, s2, iproc
|
||||
integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2, iproc
|
||||
integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
|
||||
integer(bit_kind),allocatable :: buf(:,:,:)
|
||||
logical :: ok
|
||||
@ -14,16 +14,16 @@ use bitmasks
|
||||
|
||||
delta_ij_mrcc = 0d0
|
||||
delta_ii_mrcc = 0d0
|
||||
i_state = 1
|
||||
print *, "Dij", dij(1,1,1)
|
||||
provide hh_shortcut psi_det_size! lambda_mrcc
|
||||
!$OMP PARALLEL DO default(none) schedule(dynamic) &
|
||||
!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
|
||||
!$OMP shared(N_states, N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc) &
|
||||
!$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc) &
|
||||
!$OMP private(h, n, mask, omask, buf, ok, iproc)
|
||||
do gen= 1, N_det_generators
|
||||
allocate(buf(N_int, 2, N_det_non_ref))
|
||||
iproc = omp_get_thread_num() + 1
|
||||
print *, gen, "/", N_det_generators
|
||||
if(mod(gen, 10) == 0) print *, "mrcc ", gen, "/", N_det_generators
|
||||
do h=1, hh_shortcut(0)
|
||||
call apply_hole(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
|
||||
if(.not. ok) cycle
|
||||
@ -36,7 +36,9 @@ use bitmasks
|
||||
if(n > N_det_non_ref) stop "MRCC..."
|
||||
end do
|
||||
n = n - 1
|
||||
|
||||
if(n /= 0) call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc,gen,n,buf,N_int,omask)
|
||||
|
||||
end do
|
||||
deallocate(buf)
|
||||
end do
|
||||
@ -86,7 +88,8 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
|
||||
integer :: mobiles(2), smallerlist
|
||||
logical, external :: detEq, is_generable
|
||||
double precision, external :: get_dij, get_dij_index
|
||||
!double precision, external :: get_dij, get_dij_index
|
||||
|
||||
|
||||
leng = max(N_det_generators, N_det_non_ref)
|
||||
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref))
|
||||
@ -171,7 +174,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
idx_alpha(j) = idx_microlist_zero(idx_alpha(j))
|
||||
end do
|
||||
|
||||
|
||||
else
|
||||
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
|
||||
do j=1,idx_alpha(0)
|
||||
@ -184,7 +186,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
k_sd = idx_alpha(l_sd)
|
||||
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
|
||||
enddo
|
||||
|
||||
! |I>
|
||||
do i_I=1,N_det_ref
|
||||
! Find triples and quadruple grand parents
|
||||
@ -199,7 +200,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
|
||||
! <I| <> |alpha>
|
||||
do k_sd=1,idx_alpha(0)
|
||||
|
||||
! Loop if lambda == 0
|
||||
logical :: loop
|
||||
! loop = .True.
|
||||
@ -220,18 +220,16 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
|
||||
! <I| /k\ |alpha>
|
||||
! <I|H|k>
|
||||
hIk = hij_mrcc(idx_alpha(k_sd),i_I)
|
||||
!hIk = hij_mrcc(idx_alpha(k_sd),i_I)
|
||||
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
|
||||
|
||||
|
||||
do i_state=1,N_states
|
||||
dIK(i_state) = get_dij_index(i_I, idx_alpha(k_sd), Nint)
|
||||
dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
|
||||
!dIk(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(k_sd)), N_int) !!hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
|
||||
!dIk(i_state) = psi_non_ref_coef(idx_alpha(k_sd), i_state) / psi_ref_coef(i_I, i_state)
|
||||
enddo
|
||||
|
||||
|
||||
|
||||
! |l> = Exc(k -> alpha) |I>
|
||||
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
@ -239,7 +237,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
tmp_det(k,1) = psi_ref(k,1,i_I)
|
||||
tmp_det(k,2) = psi_ref(k,2,i_I)
|
||||
enddo
|
||||
|
||||
logical :: ok
|
||||
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
|
||||
if(.not. ok) cycle
|
||||
@ -249,7 +246,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
dka(i_state) = 0.d0
|
||||
enddo
|
||||
do l_sd=k_sd+1,idx_alpha(0)
|
||||
|
||||
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
|
||||
if (degree == 0) then
|
||||
|
||||
@ -266,7 +262,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
hIl = hij_mrcc(idx_alpha(l_sd),i_I)
|
||||
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
|
||||
do i_state=1,N_states
|
||||
dka(i_state) = get_dij_index(i_I, idx_alpha(l_sd), N_int) * phase * phase2
|
||||
dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2
|
||||
!dka(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(l_sd)), N_int) * phase * phase2 !hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
|
||||
!dka(i_state) = psi_non_ref_coef(idx_alpha(l_sd), i_state) / psi_ref_coef(i_I, i_state) * phase * phase2
|
||||
enddo
|
||||
@ -279,7 +275,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
do i_state=1,N_states
|
||||
ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
|
||||
enddo
|
||||
@ -292,7 +288,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
enddo
|
||||
enddo
|
||||
call omp_set_lock( psi_ref_lock(i_I) )
|
||||
|
||||
do i_state=1,N_states
|
||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
|
||||
do l_sd=1,idx_alpha(0)
|
||||
@ -546,12 +541,12 @@ END_PROVIDER
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
double precision :: Hjk, Hki, Hij
|
||||
double precision, external :: get_dij
|
||||
!double precision, external :: get_dij
|
||||
integer i_state, degree
|
||||
|
||||
provide lambda_mrcc dIj
|
||||
do i_state = 1, N_states
|
||||
!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(no_mono_dressing,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
|
||||
!$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,dij)
|
||||
do i=1,N_det_ref
|
||||
do j=1,i
|
||||
call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
|
||||
@ -561,7 +556,7 @@ END_PROVIDER
|
||||
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
|
||||
call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
|
||||
|
||||
delta_cas(i,j,i_state) += Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int) ! * Hki * lambda_mrcc(i_state, k)
|
||||
delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
|
||||
!print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int)
|
||||
end do
|
||||
delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
|
||||
@ -659,7 +654,7 @@ end function
|
||||
integer, allocatable :: idx_sorted_bit(:)
|
||||
integer, external :: get_index_in_psi_det_sorted_bit, searchDet
|
||||
logical, external :: is_in_wavefunction, detEq
|
||||
double precision, external :: get_dij
|
||||
!double precision, external :: get_dij
|
||||
integer :: II, blok
|
||||
integer*8, save :: notf = 0
|
||||
|
||||
@ -675,7 +670,7 @@ end function
|
||||
enddo
|
||||
|
||||
! To provide everything
|
||||
contrib = get_dij(psi_ref(1,1,1), psi_non_ref(1,1,1), N_int)
|
||||
contrib = dij(1, 1, 1)
|
||||
|
||||
do i_state = 1, N_states
|
||||
delta_mrcepa0_ii(:,:) = 0d0
|
||||
@ -685,7 +680,7 @@ end function
|
||||
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib) &
|
||||
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
||||
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
|
||||
!$OMP shared(notf,i_state, sortRef, sortRefIdx)
|
||||
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
|
||||
do blok=1,cepa0_shortcut(0)
|
||||
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
||||
do II=1,N_det_ref
|
||||
@ -727,7 +722,7 @@ end function
|
||||
|
||||
call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
|
||||
!contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
|
||||
contrib = delta_cas(II, J, i_state) * get_dij(psi_ref(1,1,J), psi_non_ref(1,1,det_cepa0_idx(k)), N_int)
|
||||
contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
|
||||
!$OMP ATOMIC
|
||||
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
|
||||
|
||||
|
||||
@ -55,7 +55,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
|
||||
logical, external :: is_in_wavefunction, isInCassd, detEq
|
||||
integer,allocatable :: komon(:)
|
||||
logical :: komoned
|
||||
double precision, external :: get_dij
|
||||
!double precision, external :: get_dij
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
@ -144,7 +144,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
|
||||
! if(I_i == J) phase_Ii = phase_Ji
|
||||
|
||||
do i_state = 1,N_states
|
||||
dkI = h_(J,i) * get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,i), N_int)
|
||||
dkI = h_(J,i) * dij(i_I, i, i_state)!get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,i), N_int)
|
||||
!dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i)
|
||||
dleat(i_state, kn, 1) = dkI
|
||||
dleat(i_state, kn, 2) = dkI
|
||||
@ -174,7 +174,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
|
||||
|
||||
|
||||
!contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
|
||||
contrib = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,k), N_int) * dleat(i_state, m, 2)
|
||||
contrib = dij(i_I, k, i_state) * dleat(i_state, m, 2)
|
||||
delta(i_state,ll,1) += contrib
|
||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
|
||||
delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
|
||||
@ -182,7 +182,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
|
||||
|
||||
if(I_i == J) cycle
|
||||
!contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
|
||||
contrib = get_dij(psi_ref(1,1,J), psi_non_ref(1,1,l), N_int) * dleat(i_state, m, 1)
|
||||
contrib = dij(J, l, i_state) * dleat(i_state, m, 1)
|
||||
delta(i_state,kk,2) += contrib
|
||||
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
|
||||
delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
|
||||
@ -483,9 +483,6 @@ end
|
||||
|
||||
integer :: KKsize = 1000000
|
||||
|
||||
! -459.6346665282306
|
||||
! -459.6346665282306
|
||||
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,'mrsc2')
|
||||
|
||||
|
||||
@ -16,10 +16,11 @@ subroutine run(N_st,energy)
|
||||
double precision :: thresh_mrcc
|
||||
|
||||
|
||||
|
||||
thresh_mrcc = 1d-7
|
||||
n_it_mrcc_max = 10
|
||||
|
||||
if(no_mono_dressing) then
|
||||
if(n_it_mrcc_max == 1) then
|
||||
do j=1,N_states_diag
|
||||
do i=1,N_det
|
||||
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
||||
@ -73,44 +74,8 @@ subroutine run_pt2(N_st,energy)
|
||||
print*,'Last iteration only to compute the PT2'
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 0.999d0
|
||||
|
||||
! N_det_generators = lambda_mrcc_pt2(0)
|
||||
! do i=1,N_det_generators
|
||||
! j = lambda_mrcc_pt2(i)
|
||||
! do k=1,N_int
|
||||
! psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
||||
! psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
||||
! enddo
|
||||
! do k=1,N_st
|
||||
! psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
||||
|
||||
|
||||
!
|
||||
! N_det_generators = lambda_mrcc_pt2(0) + N_det_cas
|
||||
! do i=1,N_det_cas
|
||||
! do k=1,N_int
|
||||
! psi_det_generators(k,1,i) = psi_ref(k,1,i)
|
||||
! psi_det_generators(k,2,i) = psi_ref(k,2,i)
|
||||
! enddo
|
||||
! do k=1,N_st
|
||||
! psi_coef_generators(i,k) = psi_ref_coef(i,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! do i=N_det_cas+1,N_det_generators
|
||||
! j = lambda_mrcc_pt2(i - N_det_cas)
|
||||
! do k=1,N_int
|
||||
! psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
||||
! psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
||||
! enddo
|
||||
! do k=1,N_st
|
||||
! psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
||||
|
||||
|
||||
|
||||
N_det_generators = lambda_mrcc_pt3(0) + N_det_ref
|
||||
N_det_selectors = lambda_mrcc_pt3(0) + N_det_ref
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user