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102 lines
3.3 KiB
Fortran
102 lines
3.3 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ character*(32), generators_type]
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implicit none
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generators_type = trim("CAS")
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_generators ]
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implicit none
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BEGIN_DOC
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! Number of generator detetrminants
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END_DOC
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if(generators_type == "CAS")then
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N_det_generators = N_det_generators_CAS
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else if (generators_type == "HF")then
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N_det_generators = N_det_generators_HF
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else if (generators_type == "HF_SD")then
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N_det_generators = N_det_generators_HF_SD
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endif
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N_det_generators = max(N_det_generators,1)
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call write_int(6,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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END_DOC
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if(generators_type == "CAS")then
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psi_det_generators(1:N_int,1:2,1:N_det_generators_CAS) = psi_det_generators_CAS(1:N_int,1:2,1:N_det_generators_CAS)
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psi_coef_generators(1:N_det_generators_CAS,1:N_states) = psi_coef_generators_CAS(1:N_det_generators_CAS,1:N_states)
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else if (generators_type == "HF")then
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psi_det_generators(1:N_int,1:2,1:N_det_generators_HF) = psi_det_generators_HF(1:N_int,1:2,1:N_det_generators_HF)
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psi_coef_generators(1:N_det_generators_HF,1:N_states) = psi_coef_generators_HF(1:N_det_generators_HF,1:N_states)
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else if (generators_type == "HF_SD")then
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psi_det_generators(1:N_int,1:2,1:N_det_generators_HF_SD) = psi_det_generators_HF_SD(1:N_int,1:2,1:N_det_generators_HF_SD)
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psi_coef_generators(1:N_det_generators_HF_SD,1:N_states) = psi_coef_generators_HF_SD(1:N_det_generators_HF_SD,1:N_states)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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END_DOC
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if(generators_type == "CAS")then
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psi_det_sorted_gen = psi_det_sorted_gen_CAS
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psi_coef_sorted_gen = psi_coef_sorted_gen_CAS
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psi_det_sorted_gen_order = psi_det_sorted_gen_CAS_order
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else if(generators_type == "HF")then
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psi_det_sorted_gen = 0_bit_kind
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psi_coef_sorted_gen = 0.d0
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psi_det_sorted_gen_order = 0
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else if(generators_type == "HF_SD")then
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psi_det_sorted_gen = psi_det_sorted_gen_HF_SD
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psi_coef_sorted_gen = psi_coef_sorted_gen_HF_SD
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psi_det_sorted_gen_order = psi_det_sorted_gen_HF_SD_order
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endif
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END_PROVIDER
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BEGIN_PROVIDER [integer, degree_max_generators]
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implicit none
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BEGIN_DOC
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! Max degree of excitation (respect to HF) of the generators
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END_DOC
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integer :: i,degree
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degree_max_generators = 0
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do i = 1, N_det_generators
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call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
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if(degree .gt. degree_max_generators)then
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degree_max_generators = degree
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, size_select_max]
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implicit none
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BEGIN_DOC
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! Size of the select_max array
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END_DOC
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size_select_max = 10000
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
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implicit none
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BEGIN_DOC
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! Memo to skip useless selectors
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END_DOC
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select_max = huge(1.d0)
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END_PROVIDER
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