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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 09:13:26 +02:00
qp2/src/generators_full_tc/generators.irp.f

83 lines
2.3 KiB
Fortran

use bitmasks
BEGIN_PROVIDER [ integer, N_det_generators ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the number of generators is 1 : the
! Hartree-Fock determinant
END_DOC
integer :: i
double precision :: norm
call write_time(6)
norm = 1.d0
N_det_generators = N_det
do i=1,N_det
norm = norm - psi_average_norm_contrib_sorted_tc(i)
if (norm - 1.d-10 < 1.d0 - threshold_generators) then
N_det_generators = i
exit
endif
enddo
N_det_generators = max(N_det_generators,1)
call write_int(6,N_det_generators,'Number of generators')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted_tc(1:N_int,1:2,1:N_det)
psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted_tc(1:N_det,1:N_states)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
psi_det_sorted_gen = psi_det_sorted_tc
psi_coef_sorted_gen = psi_coef_sorted_tc
psi_det_sorted_gen_order = psi_det_sorted_tc_order
END_PROVIDER
BEGIN_PROVIDER [integer, degree_max_generators]
implicit none
BEGIN_DOC
! Max degree of excitation (respect to HF) of the generators
END_DOC
integer :: i,degree
degree_max_generators = 0
do i = 1, N_det_generators
call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
if(degree .gt. degree_max_generators)then
degree_max_generators = degree
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