mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 23:25:39 +01:00
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
This commit is contained in:
commit
d8cc3b6840
27
scripts/cipsi_save.sh
Normal file
27
scripts/cipsi_save.sh
Normal file
@ -0,0 +1,27 @@
|
||||
#!/bin/bash
|
||||
#
|
||||
# This script runs a CIPSI calculation as a sequence of single CIPSI iterations.
|
||||
# After each iteration, the EZFIO directory is saved.
|
||||
#
|
||||
# Usage: cipsi_save [EZFIO_FILE] [NDET]
|
||||
#
|
||||
# Example: cipsi_save file.ezfio 10000
|
||||
|
||||
EZ=$1
|
||||
NDETMAX=$2
|
||||
|
||||
qp set_file ${EZ}
|
||||
qp reset -d
|
||||
qp set determinants read_wf true
|
||||
declare -i NDET
|
||||
NDET=1
|
||||
while [[ ${NDET} -lt ${NDETMAX} ]]
|
||||
do
|
||||
NDET=$(($NDET + $NDET))
|
||||
qp set determinants n_det_max $NDET
|
||||
qp run fci > ${EZ}.out
|
||||
NDET=$(qp get determinants n_det)
|
||||
mv ${EZ}.out ${EZ}.${NDET}.out
|
||||
cp -r ${EZ} ${EZ}.${NDET}
|
||||
done
|
||||
|
||||
@ -195,7 +195,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
|
||||
integer :: l_a, nmax, idx
|
||||
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
|
||||
double precision, parameter :: norm_thr = 1.d-16
|
||||
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!double precision, parameter :: norm_thr = 1.d-16
|
||||
|
||||
allocate (indices(N_det), &
|
||||
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
|
||||
|
||||
@ -215,10 +218,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
i = psi_bilinear_matrix_rows(l_a)
|
||||
if (nt + exc_degree(i) <= 4) then
|
||||
idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
|
||||
if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
indices(k) = idx
|
||||
k=k+1
|
||||
endif
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
@ -242,10 +246,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
idx = psi_det_sorted_order( &
|
||||
psi_bilinear_matrix_order( &
|
||||
psi_bilinear_matrix_transp_order(l_a)))
|
||||
if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
indices(k) = idx
|
||||
k=k+1
|
||||
endif
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
@ -566,6 +571,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
double precision, external :: diag_H_mat_elem_fock
|
||||
double precision :: E_shift
|
||||
double precision :: s_weight(N_states,N_states)
|
||||
logical, external :: is_in_wavefunction
|
||||
PROVIDE dominant_dets_of_cfgs N_dominant_dets_of_cfgs
|
||||
do jstate=1,N_states
|
||||
do istate=1,N_states
|
||||
@ -830,8 +836,27 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
endif
|
||||
|
||||
end select
|
||||
|
||||
! To force the inclusion of determinants with a positive pt2 contribution
|
||||
if (e_pert(istate) > 1d-8) then
|
||||
w = -huge(1.0)
|
||||
endif
|
||||
|
||||
end do
|
||||
|
||||
!!!BEGIN_DEBUG
|
||||
! ! To check if the pt2 is taking determinants already in the wf
|
||||
! if (is_in_wavefunction(det(N_int,1),N_int)) then
|
||||
! print*, 'A determinant contributing to the pt2 is already in'
|
||||
! print*, 'the wave function:'
|
||||
! call print_det(det(N_int,1),N_int)
|
||||
! print*,'contribution to the pt2 for the states:', e_pert(:)
|
||||
! print*,'error in the filtering in'
|
||||
! print*, 'cipsi/selection.irp.f sub: selecte_singles_and_doubles'
|
||||
! print*, 'abort'
|
||||
! call abort
|
||||
! endif
|
||||
!!!END_DEBUG
|
||||
|
||||
integer(bit_kind) :: occ(N_int,2), n
|
||||
if (h0_type == 'CFG') then
|
||||
|
||||
@ -62,6 +62,7 @@ subroutine run
|
||||
else
|
||||
call H_apply_cis
|
||||
endif
|
||||
print*,''
|
||||
print *, 'N_det = ', N_det
|
||||
print*,'******************************'
|
||||
print *, 'Energies of the states:'
|
||||
@ -69,11 +70,13 @@ subroutine run
|
||||
print *, i, CI_energy(i)
|
||||
enddo
|
||||
if (N_states > 1) then
|
||||
print*,'******************************'
|
||||
print*,'Excitation energies '
|
||||
print*,''
|
||||
print*,'******************************************************'
|
||||
print*,'Excitation energies (au) (eV)'
|
||||
do i = 2, N_states
|
||||
print*, i ,CI_energy(i) - CI_energy(1)
|
||||
print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1))/0.0367502d0
|
||||
enddo
|
||||
print*,''
|
||||
endif
|
||||
|
||||
call ezfio_set_cis_energy(CI_energy)
|
||||
|
||||
@ -51,11 +51,24 @@
|
||||
if(cfg_seniority_index(i+2) > ncfgpersomo) then
|
||||
ncfgpersomo = cfg_seniority_index(i+2)
|
||||
else
|
||||
k = 0
|
||||
do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
|
||||
k = k + 2
|
||||
ncfgpersomo = cfg_seniority_index(i+2+k)
|
||||
! l = i+k+2
|
||||
! Loop over l with a constraint to ensure that l <= size(cfg_seniority_index,1)-1
|
||||
! Old version commented just below
|
||||
do l = min(size(cfg_seniority_index,1)-1, i+2), size(cfg_seniority_index,1)-1, 2
|
||||
if (cfg_seniority_index(l) >= ncfgpersomo) then
|
||||
ncfgpersomo = cfg_seniority_index(l)
|
||||
endif
|
||||
enddo
|
||||
!k = 0
|
||||
!if ((i+2+k) < size(cfg_seniority_index,1)) then
|
||||
! do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
|
||||
! k = k + 2
|
||||
! if ((i+2+k) >= size(cfg_seniority_index,1)) then
|
||||
! exit
|
||||
! endif
|
||||
! ncfgpersomo = cfg_seniority_index(i+2+k)
|
||||
! enddo
|
||||
!endif
|
||||
endif
|
||||
endif
|
||||
ncfg = ncfgpersomo - ncfgprev
|
||||
@ -74,11 +87,24 @@
|
||||
if(cfg_seniority_index(i+2) > ncfgprev) then
|
||||
ncfgprev = cfg_seniority_index(i+2)
|
||||
else
|
||||
k = 0
|
||||
do while(cfg_seniority_index(i+2+k) < ncfgprev)
|
||||
k = k + 2
|
||||
ncfgprev = cfg_seniority_index(i+2+k)
|
||||
! l = i+k+2
|
||||
! Loop over l with a constraint to ensure that l <= size(cfg_seniority_index,1)-1
|
||||
! Old version commented just below
|
||||
do l = min(size(cfg_seniority_index,1)-1, i+2), size(cfg_seniority_index,1)-1, 2
|
||||
if (cfg_seniority_index(l) >= ncfgprev) then
|
||||
ncfgprev = cfg_seniority_index(l)
|
||||
endif
|
||||
enddo
|
||||
!k = 0
|
||||
!if ((i+2+k) < size(cfg_seniority_index,1)) then
|
||||
! do while(cfg_seniority_index(i+2+k) < ncfgprev)
|
||||
! k = k + 2
|
||||
! if ((i+2+k) >= size(cfg_seniority_index,1)) then
|
||||
! exit
|
||||
! endif
|
||||
! ncfgprev = cfg_seniority_index(i+2+k)
|
||||
! enddo
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
@ -77,28 +77,31 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
logical :: exists
|
||||
if (mpi_master) then
|
||||
call ezfio_has_determinants_n_det(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_determinants_n_det(psi_det_size)
|
||||
else
|
||||
psi_det_size = 1
|
||||
psi_det_size = 1
|
||||
PROVIDE mpi_master
|
||||
if (read_wf) then
|
||||
if (mpi_master) then
|
||||
call ezfio_has_determinants_n_det(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_determinants_n_det(psi_det_size)
|
||||
else
|
||||
psi_det_size = 1
|
||||
endif
|
||||
call write_int(6,psi_det_size,'Dimension of the psi arrays')
|
||||
endif
|
||||
call write_int(6,psi_det_size,'Dimension of the psi arrays')
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( psi_det_size, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read psi_det_size with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( psi_det_size, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read psi_det_size with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user