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init microlist

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This commit is contained in:
Yann Garniron 2015-12-16 15:05:57 +01:00
parent 27748e81d5
commit 786e2989d1
6 changed files with 448 additions and 23 deletions
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2
config/gfortran.cfg
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@ -10,7 +10,7 @@
#
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -static-libgcc
FC : gfortran -mavx -g -ffree-line-length-none -I . -static-libgcc
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32

38
ocaml/qp_edit.ml
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@ -18,11 +18,11 @@ type keyword =
| Mo_basis
| Nuclei
| Determinants
| Hartree_fock
| Integrals_bielec
| Perturbation
| Properties
| Pseudo
| Perturbation
| Hartree_fock
| Properties
;;
@ -33,11 +33,11 @@ let keyword_to_string = function
| Mo_basis -> "MO basis"
| Nuclei -> "Molecule"
| Determinants -> "Determinants"
| Hartree_fock -> "Hartree_fock"
| Integrals_bielec -> "Integrals_bielec"
| Perturbation -> "Perturbation"
| Properties -> "Properties"
| Pseudo -> "Pseudo"
| Perturbation -> "Perturbation"
| Hartree_fock -> "Hartree_fock"
| Properties -> "Properties"
;;
@ -88,16 +88,16 @@ let get s =
f Determinants_by_hand.(read, to_rst)
| Determinants ->
f Determinants.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Perturbation ->
f Perturbation.(read, to_rst)
| Properties ->
f Properties.(read, to_rst)
| Pseudo ->
f Pseudo.(read, to_rst)
| Perturbation ->
f Perturbation.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
| Properties ->
f Properties.(read, to_rst)
end
with
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
@ -136,11 +136,11 @@ let set str s =
let open Input in
match s with
| Determinants -> write Determinants.(of_rst, write) s
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
| Perturbation -> write Perturbation.(of_rst, write) s
| Properties -> write Properties.(of_rst, write) s
| Pseudo -> write Pseudo.(of_rst, write) s
| Perturbation -> write Perturbation.(of_rst, write) s
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Properties -> write Properties.(of_rst, write) s
| Electrons -> write Electrons.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
| Nuclei -> write Nuclei.(of_rst, write) s
@ -189,11 +189,11 @@ let run check_only ezfio_filename =
Ao_basis;
Electrons ;
Determinants ;
Hartree_fock ;
Integrals_bielec ;
Perturbation ;
Properties ;
Pseudo ;
Perturbation ;
Hartree_fock ;
Properties ;
Mo_basis;
Determinants_by_hand ;
]
@ -212,7 +212,7 @@ let run check_only ezfio_filename =
match check_only with
| true -> ()
| false ->
Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename
Printf.sprintf "%s %s" editor temp_filename
|> Sys.command_exn
;

4
plugins/CASSCF/ezfio_interface.irp.f Normal file
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@ -0,0 +1,4 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface.py
! from file /home/garniron/quantum_package/src/CASSCF/EZFIO.cfg

43
plugins/Perturbation/perturbation.template.f
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@ -2,6 +2,8 @@ BEGIN_SHELL [ /usr/bin/env python ]
import perturbation
END_SHELL
subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
implicit none
BEGIN_DOC
@ -19,6 +21,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
integer :: i,k, c_ref, ni, ex
integer, external :: connected_to_ref
logical, external :: is_in_wavefunction
external :: commoner
integer(bit_kind), allocatable :: minilist(:,:,:)
integer, allocatable :: idx_minilist(:)
@ -28,10 +31,16 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
integer :: N_minilist_gen
logical :: fullMatch
logical, external :: is_connected_to
integer(bit_kind), allocatable :: microlist(:,:,:,:)
integer, allocatable :: idx_microlist(:,:), N_microlist(:)
integer :: mobiles(2), smallerlist
allocate( minilist(Nint,2,N_det_selectors), &
minilist_gen(Nint,2,N_det_generators), &
idx_minilist(N_det_selectors) )
idx_minilist(N_det_selectors))
ASSERT (Nint > 0)
@ -40,14 +49,28 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
ASSERT (minval(sum_norm_pert) >= 0.d0)
ASSERT (N_st > 0)
call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint)
call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint) !! deplacer apres fullmatch ??
call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
if(fullMatch) then
deallocate( minilist, minilist_gen, idx_minilist )
return
end if
allocate( microlist(Nint,2,N_minilist, mo_tot_num*2), &
idx_microlist(N_minilist, mo_tot_num*2), &
N_microlist(mo_tot_num*2) )
call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist,Nint)
do i=1,mo_tot_num*2
do k=1,N_microlist(i)
idx_microlist(k,i) = idx_minilist(idx_microlist(k,i))
end do
end do
do i=1,buffer_size
@ -59,8 +82,21 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
cycle
endif
! create_microlist
call getMobiles(buffer(1,1,i), key_mask, mobiles, Nint)
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
smallerlist = mobiles(1)
else
smallerlist = mobiles(2)
end if
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist))
!det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ;
! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
! c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
do k = 1,N_st
e_2_pert_buffer(k,i) = e_2_pert(k)
@ -72,6 +108,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
enddo
deallocate( minilist, minilist_gen, idx_minilist )
deallocate( microlist, idx_microlist, N_microlist )
end

334
src/Determinants/ezfio_interface.irp.f Normal file
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@ -0,0 +1,334 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface.py
! from file /home/garniron/quantum_package/src/Determinants/EZFIO.cfg
BEGIN_PROVIDER [ double precision, threshold_selectors ]
implicit none
BEGIN_DOC
! Thresholds on selectors (fraction of the norm)
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_threshold_selectors(has)
if (has) then
call ezfio_get_determinants_threshold_selectors(threshold_selectors)
else
print *, 'determinants/threshold_selectors not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, threshold_selectors, &
'threshold_selectors')
END_PROVIDER
BEGIN_PROVIDER [ double precision, expected_s2 ]
implicit none
BEGIN_DOC
! Expected value of S^2
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_expected_s2(has)
if (has) then
call ezfio_get_determinants_expected_s2(expected_s2)
else
print *, 'determinants/expected_s2 not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, expected_s2, &
'expected_s2')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_det_max ]
implicit none
BEGIN_DOC
! Max number of determinants in the wave function
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_det_max(has)
if (has) then
call ezfio_get_determinants_n_det_max(n_det_max)
else
print *, 'determinants/n_det_max not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, n_det_max, &
'n_det_max')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_states ]
implicit none
BEGIN_DOC
! Number of states to consider
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_states(has)
if (has) then
call ezfio_get_determinants_n_states(n_states)
else
print *, 'determinants/n_states not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, n_states, &
'n_states')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_det_max_jacobi ]
implicit none
BEGIN_DOC
! Maximum number of determinants diagonalized by Jacobi
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_det_max_jacobi(has)
if (has) then
call ezfio_get_determinants_n_det_max_jacobi(n_det_max_jacobi)
else
print *, 'determinants/n_det_max_jacobi not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, n_det_max_jacobi, &
'n_det_max_jacobi')
END_PROVIDER
BEGIN_PROVIDER [ logical, read_wf ]
implicit none
BEGIN_DOC
! If true, read the wave function from the EZFIO file
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_read_wf(has)
if (has) then
call ezfio_get_determinants_read_wf(read_wf)
else
print *, 'determinants/read_wf not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_bool(output_determinants, read_wf, &
'read_wf')
END_PROVIDER
BEGIN_PROVIDER [ double precision, det_coef , (n_det) ]
implicit none
BEGIN_DOC
! det_coef
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_det_coef(has)
if (has) then
call ezfio_get_determinants_det_coef(det_coef)
else
print *, 'determinants/det_coef not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, det_coef, &
'det_coef')
END_PROVIDER
BEGIN_PROVIDER [ double precision, target_energy ]
implicit none
BEGIN_DOC
! Energy that should be obtained when truncating the wave function (optional)
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_target_energy(has)
if (has) then
call ezfio_get_determinants_target_energy(target_energy)
else
print *, 'determinants/target_energy not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, target_energy, &
'target_energy')
END_PROVIDER
BEGIN_PROVIDER [ logical, only_single_double_dm ]
implicit none
BEGIN_DOC
! If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_only_single_double_dm(has)
if (has) then
call ezfio_get_determinants_only_single_double_dm(only_single_double_dm)
else
print *, 'determinants/only_single_double_dm not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_bool(output_determinants, only_single_double_dm, &
'only_single_double_dm')
END_PROVIDER
BEGIN_PROVIDER [ double precision, threshold_davidson ]
implicit none
BEGIN_DOC
! Thresholds of Davidson's algorithm
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_threshold_davidson(has)
if (has) then
call ezfio_get_determinants_threshold_davidson(threshold_davidson)
else
print *, 'determinants/threshold_davidson not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, threshold_davidson, &
'threshold_davidson')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_states_diag ]
implicit none
BEGIN_DOC
! n_states_diag
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_states_diag(has)
if (has) then
call ezfio_get_determinants_n_states_diag(n_states_diag)
else
print *, 'determinants/n_states_diag not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, n_states_diag, &
'n_states_diag')
END_PROVIDER
BEGIN_PROVIDER [ integer, det_occ , (elec_alpha_num,n_det,2) ]
implicit none
BEGIN_DOC
! det_occ
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_det_occ(has)
if (has) then
call ezfio_get_determinants_det_occ(det_occ)
else
print *, 'determinants/det_occ not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, det_occ, &
'det_occ')
END_PROVIDER
BEGIN_PROVIDER [ logical, s2_eig ]
implicit none
BEGIN_DOC
! Force the wave function to be an eigenfunction of S^2
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_s2_eig(has)
if (has) then
call ezfio_get_determinants_s2_eig(s2_eig)
else
print *, 'determinants/s2_eig not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_bool(output_determinants, s2_eig, &
's2_eig')
END_PROVIDER
BEGIN_PROVIDER [ double precision, threshold_generators ]
implicit none
BEGIN_DOC
! Thresholds on generators (fraction of the norm)
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_threshold_generators(has)
if (has) then
call ezfio_get_determinants_threshold_generators(threshold_generators)
else
print *, 'determinants/threshold_generators not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, threshold_generators, &
'threshold_generators')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_det_max_property ]
implicit none
BEGIN_DOC
! Max number of determinants in the wave function when you select for a given property
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_det_max_property(has)
if (has) then
call ezfio_get_determinants_n_det_max_property(n_det_max_property)
else
print *, 'determinants/n_det_max_property not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, n_det_max_property, &
'n_det_max_property')
END_PROVIDER

50
src/Determinants/filter_connected.irp.f
View File

@ -98,6 +98,56 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
end
subroutine getMobiles(key,key_mask, mobiles,Nint)
use bitmasks
integer(bit_kind),intent(in) :: key(Nint,2), key_mask(Nint,2)
integer,intent(out) :: mobiles(2)
integer,intent(in) :: Nint
integer(bit_kind) :: mobileMask(2)
if(Nint /= 1) then
print *, "GETMOBILES UNIMPLEMENTED"
stop
end if
mobileMask(1) = xor(key(1,1), key_mask(1,1))
mobileMask(2) = xor(key(1,2), key_mask(1,2))
if(mobileMask(1) /= 0 .and. mobileMask(2) /= 0) then
mobiles(1) = trailz(mobileMask(1)) + 1
mobiles(2) = bit_kind*8 - leadz(mobileMask(2)) + mo_tot_num
else if(mobileMask(1) /= 0) then
mobiles(1) = trailz(mobileMask(1)) + 1
mobiles(2) = bit_kind*8 - leadz(mobileMask(1))
else
mobiles(1) = (trailz(mobileMask(2)) + 1) + mo_tot_num
mobiles(2) = bit_kind*8 - leadz(mobileMask(2)) + mo_tot_num
end if
end subroutine
subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, Nint)
use bitmasks
integer, intent(in) :: Nint, N_minilist
integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2)
integer, intent(out) :: N_microlist(mo_tot_num*2), idx_microlist(N_minilist, mo_tot_num*2)
integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist, mo_tot_num*2)
integer :: i,j,k
N_microlist(:) = N_minilist
do i=1,mo_tot_num*2
microlist(:,:,:,i) = minilist(:,:,:)
end do
do i=1,N_minilist
idx_microlist(i,:) = i
end do
end subroutine
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
use bitmasks
BEGIN_DOC