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https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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27
scripts/cipsi_save.sh
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27
scripts/cipsi_save.sh
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@ -0,0 +1,27 @@
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#!/bin/bash
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#
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# This script runs a CIPSI calculation as a sequence of single CIPSI iterations.
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# After each iteration, the EZFIO directory is saved.
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#
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# Usage: cipsi_save [EZFIO_FILE] [NDET]
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#
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# Example: cipsi_save file.ezfio 10000
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EZ=$1
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NDETMAX=$2
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qp set_file ${EZ}
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qp reset -d
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qp set determinants read_wf true
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declare -i NDET
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NDET=1
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while [[ ${NDET} -lt ${NDETMAX} ]]
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do
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NDET=$(($NDET + $NDET))
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qp set determinants n_det_max $NDET
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qp run fci > ${EZ}.out
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NDET=$(qp get determinants n_det)
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mv ${EZ}.out ${EZ}.${NDET}.out
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cp -r ${EZ} ${EZ}.${NDET}
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done
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@ -195,7 +195,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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integer :: l_a, nmax, idx
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integer, allocatable :: indices(:), exc_degree(:), iorder(:)
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double precision, parameter :: norm_thr = 1.d-16
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! Removed to avoid introducing determinants already presents in the wf
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!double precision, parameter :: norm_thr = 1.d-16
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allocate (indices(N_det), &
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exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
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@ -215,10 +218,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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i = psi_bilinear_matrix_rows(l_a)
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if (nt + exc_degree(i) <= 4) then
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idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
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if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
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! Removed to avoid introducing determinants already presents in the wf
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!if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
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indices(k) = idx
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k=k+1
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endif
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!endif
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endif
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enddo
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enddo
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@ -242,10 +246,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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idx = psi_det_sorted_order( &
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psi_bilinear_matrix_order( &
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psi_bilinear_matrix_transp_order(l_a)))
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if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
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! Removed to avoid introducing determinants already presents in the wf
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!if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
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indices(k) = idx
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k=k+1
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endif
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!endif
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endif
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enddo
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enddo
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@ -566,6 +571,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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double precision, external :: diag_H_mat_elem_fock
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double precision :: E_shift
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double precision :: s_weight(N_states,N_states)
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logical, external :: is_in_wavefunction
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PROVIDE dominant_dets_of_cfgs N_dominant_dets_of_cfgs
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do jstate=1,N_states
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do istate=1,N_states
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@ -830,8 +836,27 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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endif
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end select
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! To force the inclusion of determinants with a positive pt2 contribution
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if (e_pert(istate) > 1d-8) then
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w = -huge(1.0)
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endif
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end do
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!!!BEGIN_DEBUG
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! ! To check if the pt2 is taking determinants already in the wf
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! if (is_in_wavefunction(det(N_int,1),N_int)) then
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! print*, 'A determinant contributing to the pt2 is already in'
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! print*, 'the wave function:'
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! call print_det(det(N_int,1),N_int)
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! print*,'contribution to the pt2 for the states:', e_pert(:)
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! print*,'error in the filtering in'
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! print*, 'cipsi/selection.irp.f sub: selecte_singles_and_doubles'
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! print*, 'abort'
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! call abort
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! endif
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!!!END_DEBUG
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integer(bit_kind) :: occ(N_int,2), n
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if (h0_type == 'CFG') then
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@ -62,6 +62,7 @@ subroutine run
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else
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call H_apply_cis
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endif
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print*,''
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print *, 'N_det = ', N_det
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print*,'******************************'
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print *, 'Energies of the states:'
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@ -69,11 +70,13 @@ subroutine run
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print *, i, CI_energy(i)
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enddo
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if (N_states > 1) then
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print*,'******************************'
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print*,'Excitation energies '
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print*,''
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print*,'******************************************************'
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print*,'Excitation energies (au) (eV)'
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1)
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print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1))/0.0367502d0
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enddo
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print*,''
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endif
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call ezfio_set_cis_energy(CI_energy)
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@ -51,11 +51,24 @@
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if(cfg_seniority_index(i+2) > ncfgpersomo) then
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ncfgpersomo = cfg_seniority_index(i+2)
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else
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k = 0
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do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
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k = k + 2
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ncfgpersomo = cfg_seniority_index(i+2+k)
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! l = i+k+2
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! Loop over l with a constraint to ensure that l <= size(cfg_seniority_index,1)-1
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! Old version commented just below
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do l = min(size(cfg_seniority_index,1)-1, i+2), size(cfg_seniority_index,1)-1, 2
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if (cfg_seniority_index(l) >= ncfgpersomo) then
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ncfgpersomo = cfg_seniority_index(l)
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endif
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enddo
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!k = 0
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!if ((i+2+k) < size(cfg_seniority_index,1)) then
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! do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
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! k = k + 2
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! if ((i+2+k) >= size(cfg_seniority_index,1)) then
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! exit
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! endif
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! ncfgpersomo = cfg_seniority_index(i+2+k)
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! enddo
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!endif
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endif
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endif
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ncfg = ncfgpersomo - ncfgprev
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@ -74,11 +87,24 @@
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if(cfg_seniority_index(i+2) > ncfgprev) then
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ncfgprev = cfg_seniority_index(i+2)
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else
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k = 0
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do while(cfg_seniority_index(i+2+k) < ncfgprev)
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k = k + 2
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ncfgprev = cfg_seniority_index(i+2+k)
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! l = i+k+2
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! Loop over l with a constraint to ensure that l <= size(cfg_seniority_index,1)-1
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! Old version commented just below
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do l = min(size(cfg_seniority_index,1)-1, i+2), size(cfg_seniority_index,1)-1, 2
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if (cfg_seniority_index(l) >= ncfgprev) then
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ncfgprev = cfg_seniority_index(l)
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endif
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enddo
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!k = 0
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!if ((i+2+k) < size(cfg_seniority_index,1)) then
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! do while(cfg_seniority_index(i+2+k) < ncfgprev)
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! k = k + 2
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! if ((i+2+k) >= size(cfg_seniority_index,1)) then
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! exit
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! endif
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! ncfgprev = cfg_seniority_index(i+2+k)
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! enddo
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!endif
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endif
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enddo
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END_PROVIDER
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@ -77,6 +77,9 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
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END_DOC
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PROVIDE ezfio_filename
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logical :: exists
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psi_det_size = 1
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PROVIDE mpi_master
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if (read_wf) then
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if (mpi_master) then
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call ezfio_has_determinants_n_det(exists)
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if (exists) then
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@ -98,7 +101,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
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stop 'Unable to read psi_det_size with MPI'
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endif
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IRP_ENDIF
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endif
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END_PROVIDER
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