mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-12 17:13:54 +01:00
Added CAS_SD and generators_CAS
This commit is contained in:
parent
b358afb610
commit
487ec77613
14
src/CAS_SD_selected/H_apply.irp.f
Normal file
14
src/CAS_SD_selected/H_apply.irp.f
Normal file
@ -0,0 +1,14 @@
|
||||
use bitmasks
|
||||
BEGIN_SHELL [ /usr/bin/env python ]
|
||||
from generate_h_apply import *
|
||||
|
||||
s = H_apply("FCI")
|
||||
s.set_selection_pt2("epstein_nesbet_2x2")
|
||||
print s
|
||||
|
||||
s = H_apply("FCI_PT2")
|
||||
s.set_perturbation("epstein_nesbet_2x2")
|
||||
print s
|
||||
|
||||
END_SHELL
|
||||
|
||||
8
src/CAS_SD_selected/Makefile
Normal file
8
src/CAS_SD_selected/Makefile
Normal file
@ -0,0 +1,8 @@
|
||||
default: all
|
||||
|
||||
# Define here all new external source files and objects.Don't forget to prefix the
|
||||
# object files with IRPF90_temp/
|
||||
SRC=
|
||||
OBJ=
|
||||
|
||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
||||
1
src/CAS_SD_selected/NEEDED_MODULES
Normal file
1
src/CAS_SD_selected/NEEDED_MODULES
Normal file
@ -0,0 +1 @@
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full Utils
|
||||
57
src/CAS_SD_selected/cas_sd.irp.f
Normal file
57
src/CAS_SD_selected/cas_sd.irp.f
Normal file
@ -0,0 +1,57 @@
|
||||
program full_ci
|
||||
implicit none
|
||||
integer :: i,k
|
||||
|
||||
|
||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
||||
integer :: N_st, degree
|
||||
N_st = N_states
|
||||
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
||||
character*(64) :: perturbation
|
||||
|
||||
pt2 = 1.d0
|
||||
diag_algorithm = "Lapack"
|
||||
if (N_det > n_det_max_fci) then
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
N_det = n_det_max_fci
|
||||
soft_touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
endif
|
||||
|
||||
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
||||
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
PROVIDE psi_coef
|
||||
PROVIDE psi_det
|
||||
PROVIDE psi_det_sorted
|
||||
|
||||
if (N_det > n_det_max_fci) then
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
N_det = n_det_max_fci
|
||||
soft_touch N_det psi_det psi_coef
|
||||
endif
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
call ezfio_set_full_ci_energy(CI_energy)
|
||||
if (abort_all) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
end
|
||||
32
src/CAS_SD_selected/options.irp.f
Normal file
32
src/CAS_SD_selected/options.irp.f
Normal file
@ -0,0 +1,32 @@
|
||||
BEGIN_SHELL [ /usr/bin/python ]
|
||||
from ezfio_with_default import EZFIO_Provider
|
||||
T = EZFIO_Provider()
|
||||
T.set_type ( "integer" )
|
||||
T.set_name ( "N_det_max_fci" )
|
||||
T.set_doc ( "Max number of determinants in the wave function" )
|
||||
T.set_ezfio_dir ( "full_ci" )
|
||||
T.set_ezfio_name( "N_det_max_fci" )
|
||||
T.set_output ( "output_full_ci" )
|
||||
print T
|
||||
|
||||
T.set_type ( "logical" )
|
||||
T.set_name ( "do_pt2_end" )
|
||||
T.set_doc ( "If true, compute the PT2 at the end of the selection" )
|
||||
T.set_ezfio_name( "do_pt2_end" )
|
||||
print T
|
||||
|
||||
T.set_type ( "double precision" )
|
||||
T.set_name ( "pt2_max" )
|
||||
T.set_doc ( """The selection process stops when the largest PT2 (for all the states)
|
||||
is lower than pt2_max in absolute value""" )
|
||||
T.set_ezfio_name( "pt2_max" )
|
||||
print T
|
||||
|
||||
T.set_type ( "double precision" )
|
||||
T.set_name ( "var_pt2_ratio" )
|
||||
T.set_doc ( """The selection process stops when the energy ratio variational/(variational+PT2)
|
||||
is equal to var_pt2_ratio""" )
|
||||
T.set_ezfio_name( "var_pt2_ratio" )
|
||||
print T
|
||||
END_SHELL
|
||||
|
||||
1
src/Generators_CAS/ASSUMPTIONS.rst
Normal file
1
src/Generators_CAS/ASSUMPTIONS.rst
Normal file
@ -0,0 +1 @@
|
||||
The active space is defined by the ``reference_bitmask``.
|
||||
8
src/Generators_CAS/Makefile
Normal file
8
src/Generators_CAS/Makefile
Normal file
@ -0,0 +1,8 @@
|
||||
default: all
|
||||
|
||||
# Define here all new external source files and objects.Don't forget to prefix the
|
||||
# object files with IRPF90_temp/
|
||||
SRC=
|
||||
OBJ=
|
||||
|
||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
||||
1
src/Generators_CAS/NEEDED_MODULES
Normal file
1
src/Generators_CAS/NEEDED_MODULES
Normal file
@ -0,0 +1 @@
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
||||
5
src/Generators_CAS/README.rst
Normal file
5
src/Generators_CAS/README.rst
Normal file
@ -0,0 +1,5 @@
|
||||
=====================
|
||||
Generators_CAS Module
|
||||
=====================
|
||||
|
||||
The generator determinants are those filtered by the ``cas_bitmask`` mask.
|
||||
84
src/Generators_CAS/generators.irp.f
Normal file
84
src/Generators_CAS/generators.irp.f
Normal file
@ -0,0 +1,84 @@
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of generator detetrminants
|
||||
END_DOC
|
||||
integer :: i,k,l
|
||||
logical :: good
|
||||
call write_time(output_dets)
|
||||
N_det_generators = 0
|
||||
do i=1,N_det
|
||||
do l=1,n_cas_bitmask
|
||||
good = .True.
|
||||
do k=1,N_int
|
||||
good = good .and. ( &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
|
||||
enddo
|
||||
if (good) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (good) then
|
||||
N_det_generators += 1
|
||||
endif
|
||||
enddo
|
||||
N_det_generators = max(N_det_generators,1)
|
||||
call write_int(output_dets,N_det_generators,'Number of generators')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
integer :: i, k, l, m
|
||||
logical :: good
|
||||
m=0
|
||||
do i=1,N_det
|
||||
do l=1,n_cas_bitmask
|
||||
good = .True.
|
||||
do k=1,N_int
|
||||
good = good .and. ( &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
|
||||
enddo
|
||||
if (good) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (good) then
|
||||
m = m+1
|
||||
do k=1,N_int
|
||||
psi_generators(k,1,m) = psi_det(k,1,i)
|
||||
psi_generators(k,2,m) = psi_det(k,2,i)
|
||||
enddo
|
||||
call debug_det(psi_generators(1,1,m),N_int)
|
||||
endif
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, size_select_max]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Size of the select_max array
|
||||
END_DOC
|
||||
size_select_max = 10000
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Memo to skip useless selectors
|
||||
END_DOC
|
||||
select_max = huge(1.d0)
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user