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added check_sym
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@ -5,6 +5,8 @@ import os
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keywords = """
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check_double_excitation
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copy_buffer
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filter_only_connected_to_hf_single
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filter_only_connected_to_hf_double
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declarations
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decls_main
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deinit_thread
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@ -256,14 +258,14 @@ class H_apply(object):
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def filter_only_1h1p(self):
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self["filter_only_1h1p_single"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h1p(hole).eqv..False.) cycle
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"""
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self["filter_only_1h1p_double"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h1p(key).eqv..False.) cycle
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"""
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def filter_only_2h2p(self):
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self["filter_only_2h2p_single"] = """
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! ! DIR$ FORCEINLINE
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@ -294,6 +296,16 @@ class H_apply(object):
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if (is_a_two_holes_two_particles(hole)) cycle
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"""
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def filter_only_connected_to_hf(self):
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self["filter_only_connected_to_hf_single"] = """
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call connected_to_hf(hole,yes_no)
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if (yes_no.eqv..False.) cycle
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"""
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self["filter_only_connected_to_hf_double"] = """
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call connected_to_hf(key,yes_no)
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if (yes_no.eqv..False.) cycle
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"""
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def set_perturbation(self,pert):
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if self.perturbation is not None:
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@ -53,7 +53,11 @@ subroutine run
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implicit none
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integer :: i
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call H_apply_cisd
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if(pseudo_sym)then
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call H_apply_cisd_sym
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else
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call H_apply_cisd
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endif
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print *, 'N_det = ', N_det
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print*,'******************************'
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print *, 'Energies of the states:'
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@ -5,5 +5,9 @@ BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import H_apply
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H = H_apply("cisd",do_double_exc=True)
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print H
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H = H_apply("cisd_sym",do_double_exc=True)
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H.filter_only_connected_to_hf()
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print H
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END_SHELL
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@ -89,3 +89,16 @@ doc: Weight of the states in state-average calculations.
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interface: ezfio
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size: (determinants.n_states)
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[thresh_sym]
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type: Threshold
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doc: Thresholds to check if a determinant is connected with HF
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interface: ezfio,provider,ocaml
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default: 1.e-15
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[pseudo_sym]
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type: logical
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doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
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interface: ezfio,provider,ocaml
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default: False
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@ -150,6 +150,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
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logical :: is_a_2h1p
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logical :: is_a_2h
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logical :: b_cycle
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logical :: yes_no
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check_double_excitation = .True.
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iproc = iproc_in
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@ -284,6 +285,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
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$only_1h_double
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$only_1p_double
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$only_2h1p_double
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$filter_only_connected_to_hf_double
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key_idx += 1
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do k=1,N_int
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keys_out(k,1,key_idx) = key(k,1)
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@ -339,6 +341,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
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$only_1h_double
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$only_1p_double
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$only_2h1p_double
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$filter_only_connected_to_hf_double
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key_idx += 1
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do k=1,N_int
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keys_out(k,1,key_idx) = key(k,1)
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@ -412,6 +415,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
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logical :: is_a_1h
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logical :: is_a_1p
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logical :: is_a_2p
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logical :: yes_no
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do k=1,N_int
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key_mask(k,1) = 0_bit_kind
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@ -493,6 +497,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
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$filter_only_1h1p_single
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$filter_only_1h2p_single
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$filter_only_2h2p_single
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$filter_only_connected_to_hf_single
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key_idx += 1
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do k=1,N_int
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keys_out(k,1,key_idx) = hole(k,1)
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@ -2257,3 +2257,38 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
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end
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subroutine connected_to_hf(key_i,yes_no)
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implicit none
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use bitmasks
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integer(bit_kind), intent(in) :: key_i(N_int,2)
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logical , intent(out) :: yes_no
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double precision :: hij,phase
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integer :: exc(0:2,2,2)
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integer :: degree
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integer :: m,p
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yes_no = .True.
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call get_excitation_degree(ref_bitmask,key_i,degree,N_int)
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if(degree == 2)then
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call i_H_j(ref_bitmask,key_i,N_int,hij)
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if(dabs(hij) .lt. thresh_sym)then
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yes_no = .False.
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endif
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else if(degree == 1)then
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call get_single_excitation(ref_bitmask,key_i,exc,phase,N_int)
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! Single alpha
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if (exc(0,1,1) == 1) then
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m = exc(1,1,1)
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p = exc(1,2,1)
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! Single beta
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else
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m = exc(1,1,2)
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p = exc(1,2,2)
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endif
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hij = mo_one_e_integrals(m,p)
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if(dabs(hij) .lt. thresh_sym)then
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yes_no = .False.
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endif
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else if(degree == 0)then
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yes_no = .True.
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endif
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end
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