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32
src/Davidson/davidson_slave.irp.f
Normal file
32
src/Davidson/davidson_slave.irp.f
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@ -0,0 +1,32 @@
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program davidson_slave
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use f77_zmq
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implicit none
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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double precision :: energy(N_states_diag)
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character*(64) :: state
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call provide_everything
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call switch_qp_run_to_master
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call omp_set_nested(.True.)
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zmq_context = f77_zmq_ctx_new ()
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zmq_state = 'davidson'
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state = 'Waiting'
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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do
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call wait_for_state(zmq_state,state)
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if(trim(state) /= "davidson") exit
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integer :: rc, i
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print *, 'Davidson slave running'
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call davidson_slave_tcp(i)
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end do
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end
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subroutine provide_everything
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PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context ref_bitmask_energy
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end subroutine
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16
src/Davidson/diag_restart_save_all_states.irp.f
Normal file
16
src/Davidson/diag_restart_save_all_states.irp.f
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@ -0,0 +1,16 @@
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program diag_and_save
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implicit none
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read_wf = .True.
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touch read_wf
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call routine
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end
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subroutine routine
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implicit none
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call diagonalize_CI
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print*,'N_det = ',N_det
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call save_wavefunction_general(N_det,N_states_diag,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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end
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29
src/Davidson/diag_restart_save_lowest_state.irp.f
Normal file
29
src/Davidson/diag_restart_save_lowest_state.irp.f
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@ -0,0 +1,29 @@
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program diag_and_save
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implicit none
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read_wf = .True.
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touch read_wf
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call routine
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end
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subroutine routine
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implicit none
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print*,'N_det = ',N_det
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PROVIDE H_apply_buffer_allocated
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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call diagonalize_CI
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integer :: igood_state
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igood_state=1
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double precision, allocatable :: psi_coef_tmp(:)
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allocate(psi_coef_tmp(n_det))
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integer :: i
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do i = 1, N_det
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psi_coef_tmp(i) = psi_coef(i,igood_state)
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enddo
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call save_wavefunction_general(N_det,1,psi_det,n_det,psi_coef_tmp)
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deallocate(psi_coef_tmp)
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end
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26
src/Davidson/diag_restart_save_one_state.irp.f
Normal file
26
src/Davidson/diag_restart_save_one_state.irp.f
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@ -0,0 +1,26 @@
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program diag_and_save
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implicit none
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read_wf = .True.
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touch read_wf
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call routine
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end
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subroutine routine
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implicit none
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print*,'N_det = ',N_det
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call diagonalize_CI
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write(*,*)'Which state would you like to save ?'
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integer :: igood_state
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read(5,*)igood_state
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double precision, allocatable :: psi_coef_tmp(:)
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allocate(psi_coef_tmp(n_det))
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integer :: i
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do i = 1, N_det
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psi_coef_tmp(i) = psi_coef(i,igood_state)
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enddo
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call save_wavefunction_general(N_det,1,psi_det,n_det,psi_coef_tmp)
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deallocate(psi_coef_tmp)
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end
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162
src/Davidson/guess_lowest_state.irp.f
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162
src/Davidson/guess_lowest_state.irp.f
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@ -0,0 +1,162 @@
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program first_guess
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use bitmasks
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implicit none
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BEGIN_DOC
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! Select all the determinants with the lowest energy as a starting point.
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END_DOC
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integer :: i,j
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double precision, allocatable :: orb_energy(:)
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double precision :: E
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integer, allocatable :: kept(:)
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integer :: nelec_kept(2)
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character :: occ_char, keep_char
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PROVIDE H_apply_buffer_allocated psi_det
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allocate (orb_energy(mo_tot_num), kept(0:mo_tot_num))
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nelec_kept(1:2) = 0
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kept(0) = 0
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print *, 'Orbital energies'
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print *, '================'
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print *, ''
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do i=1,mo_tot_num
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keep_char = ' '
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occ_char = '-'
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orb_energy(i) = mo_mono_elec_integral(i,i)
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do j=1,elec_beta_num
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if (i==j) cycle
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orb_energy(i) += mo_bielec_integral_jj_anti(i,j)
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enddo
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do j=1,elec_alpha_num
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orb_energy(i) += mo_bielec_integral_jj(i,j)
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enddo
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if ( (orb_energy(i) > -.5d0).and.(orb_energy(i) < .1d0) ) then
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kept(0) += 1
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keep_char = 'X'
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kept( kept(0) ) = i
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if (i <= elec_beta_num) then
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nelec_kept(2) += 1
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endif
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if (i <= elec_alpha_num) then
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nelec_kept(1) += 1
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endif
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endif
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if (i <= elec_alpha_num) then
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if (i <= elec_beta_num) then
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occ_char = '#'
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else
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occ_char = '+'
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endif
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endif
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print '(I4, 3X, A, 3X, F10.6, 3X, A)', i, occ_char, orb_energy(i), keep_char
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enddo
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integer, allocatable :: list (:,:)
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integer(bit_kind), allocatable :: string(:,:)
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allocate ( list(N_int*bit_kind_size,2), string(N_int,2) )
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string = ref_bitmask
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call bitstring_to_list( string(1,1), list(1,1), elec_alpha_num, N_int)
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call bitstring_to_list( string(1,2), list(1,2), elec_beta_num , N_int)
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psi_det_alpha_unique(:,1) = string(:,1)
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psi_det_beta_unique (:,1) = string(:,2)
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N_det_alpha_unique = 1
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N_det_beta_unique = 1
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integer :: i1,i2,i3,i4,i5,i6,i7,i8,i9
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psi_det_size = kept(0)**(nelec_kept(1)+nelec_kept(2))
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print *, kept(0), nelec_kept(:)
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call write_int(6,psi_det_size,'psi_det_size')
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TOUCH psi_det_size
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BEGIN_SHELL [ /usr/bin/python ]
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template_alpha_ext = """
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do %(i2)s = %(i1)s-1,1,-1
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list(elec_alpha_num-%(i)d,1) = kept(%(i2)s)
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call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
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"""
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template_alpha = """
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do %(i2)s = %(i1)s-1,1,-1
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list(elec_alpha_num-%(i)d,1) = kept(%(i2)s)
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call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
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N_det_alpha_unique += 1
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psi_det_alpha_unique(:,N_det_alpha_unique) = string(:,1)
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"""
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template_beta_ext = """
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do %(i2)s = %(i1)s-1,1,-1
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list(elec_beta_num-%(i)d,2) = kept(%(i2)s)
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call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
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"""
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template_beta = """
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do %(i2)s = %(i1)s-1,1,-1
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list(elec_beta_num-%(i)d,2) = kept(%(i2)s)
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call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
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N_det_beta_unique += 1
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psi_det_beta_unique(:,N_det_beta_unique) = string(:,2)
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"""
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def write(template_ext,template,imax):
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print "case(%d)"%(imax)
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def aux(i2,i1,i,j):
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if (i==imax-1):
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print template%locals()
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else:
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print template_ext%locals()
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i += 1
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j -= 1
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if (i != imax):
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i1 = "i%d"%(i)
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i2 = "i%d"%(i+1)
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aux(i2,i1,i,j)
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print "enddo"
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i2 = "i1"
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i1 = "kept(0)+1"
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i = 0
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aux(i2,i1,i,imax)
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def main():
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print """
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select case (nelec_kept(1))
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case(0)
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continue
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"""
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for imax in range(1,10):
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write(template_alpha_ext,template_alpha,imax)
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print """
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end select
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select case (nelec_kept(2))
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case(0)
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continue
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"""
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for imax in range(1,10):
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write(template_beta_ext,template_beta,imax)
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print "end select"
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main()
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END_SHELL
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TOUCH N_det_alpha_unique N_det_beta_unique psi_det_alpha_unique psi_det_beta_unique
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call create_wf_of_psi_bilinear_matrix(.False.)
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call diagonalize_ci
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j= N_det
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do i=1,N_det
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if (psi_average_norm_contrib_sorted(i) < 1.d-6) then
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j = i-1
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exit
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endif
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! call debug_det(psi_det_sorted(1,1,i),N_int)
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enddo
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call save_wavefunction_general(j,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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deallocate(orb_energy, kept, list, string)
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end
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10
src/Davidson/null_dressing_vector.irp.f
Normal file
10
src/Davidson/null_dressing_vector.irp.f
Normal file
@ -0,0 +1,10 @@
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BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
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&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
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implicit none
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BEGIN_DOC
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! Null dressing vectors
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END_DOC
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dressing_column_h(:,:) = 0.d0
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dressing_column_s(:,:) = 0.d0
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END_PROVIDER
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176
src/Davidson/print_H_matrix_restart.irp.f
Normal file
176
src/Davidson/print_H_matrix_restart.irp.f
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@ -0,0 +1,176 @@
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program print_H_matrix_restart
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implicit none
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read_wf = .True.
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touch read_wf
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call routine
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end
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subroutine routine
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use bitmasks
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implicit none
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integer :: i,j
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integer, allocatable :: H_matrix_degree(:,:)
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double precision, allocatable :: H_matrix_phase(:,:)
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integer :: degree
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integer(bit_kind), allocatable :: keys_tmp(:,:,:)
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allocate(keys_tmp(N_int,2,N_det))
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do i = 1, N_det
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print*,''
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call debug_det(psi_det(1,1,i),N_int)
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do j = 1, N_int
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keys_tmp(j,1,i) = psi_det(j,1,i)
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keys_tmp(j,2,i) = psi_det(j,2,i)
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enddo
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enddo
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if(N_det.ge.10000)then
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print*,'Warning !!!'
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print*,'Number of determinants is ',N_det
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print*,'It means that the H matrix will be enormous !'
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print*,'stoppping ..'
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stop
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endif
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print*,''
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print*,'Determinants '
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do i = 1, N_det
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enddo
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allocate(H_matrix_degree(N_det,N_det),H_matrix_phase(N_det,N_det))
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integer :: exc(0:2,2,2)
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double precision :: phase
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do i = 1, N_det
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do j = i, N_det
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call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
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H_matrix_degree(i,j) = degree
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H_matrix_degree(j,i) = degree
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phase = 0.d0
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if(degree==1.or.degree==2)then
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call get_excitation(psi_det(1,1,i),psi_det(1,1,j),exc,degree,phase,N_int)
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endif
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H_matrix_phase(i,j) = phase
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H_matrix_phase(j,i) = phase
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enddo
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enddo
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print*,'H matrix '
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double precision :: ref_h_matrix,s2
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ref_h_matrix = H_matrix_all_dets(1,1)
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print*,'HF like determinant energy = ',ref_bitmask_energy+nuclear_repulsion
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print*,'Ref element of H_matrix = ',ref_h_matrix+nuclear_repulsion
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print*,'Printing the H matrix ...'
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print*,''
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print*,''
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!do i = 1, N_det
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! H_matrix_all_dets(i,i) -= ref_h_matrix
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!enddo
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do i = 1, N_det
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H_matrix_all_dets(i,i) += nuclear_repulsion
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enddo
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!do i = 5,N_det
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! H_matrix_all_dets(i,3) = 0.d0
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! H_matrix_all_dets(3,i) = 0.d0
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! H_matrix_all_dets(i,4) = 0.d0
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! H_matrix_all_dets(4,i) = 0.d0
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!enddo
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do i = 1, N_det
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write(*,'(I3,X,A3,1000(F16.7))')i,' | ',H_matrix_all_dets(i,:)
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enddo
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print*,''
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print*,''
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print*,''
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print*,'Printing the degree of excitations within the H matrix'
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print*,''
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print*,''
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do i = 1, N_det
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write(*,'(I3,X,A3,X,1000(I1,X))')i,' | ',H_matrix_degree(i,:)
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enddo
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print*,''
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print*,''
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print*,'Printing the phase of the Hamiltonian matrix elements '
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print*,''
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print*,''
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do i = 1, N_det
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write(*,'(I3,X,A3,X,1000(F3.0,X))')i,' | ',H_matrix_phase(i,:)
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enddo
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print*,''
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||||
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||||
|
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
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double precision, allocatable :: s2_eigvalues(:)
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allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
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allocate (eigenvalues(N_det),s2_eigvalues(N_det))
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
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print*,'Two first eigenvectors '
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call u_0_S2_u_0(s2_eigvalues,eigenvectors,n_det,keys_tmp,N_int,N_det,size(eigenvectors,1))
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do j =1, N_states
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print*,'s2 = ',s2_eigvalues(j)
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print*,'e = ',eigenvalues(j)
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print*,'coefs : '
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do i = 1, N_det
|
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print*,'i = ',i,eigenvectors(i,j)
|
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enddo
|
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if(j>1)then
|
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print*,'Delta E(H) = ',eigenvalues(1) - eigenvalues(j)
|
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print*,'Delta E(eV) = ',(eigenvalues(1) - eigenvalues(j))*27.2114d0
|
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endif
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||||
enddo
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double precision :: get_mo_bielec_integral,k_a_iv,k_b_iv
|
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integer :: h1,p1,h2,p2
|
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h1 = 10
|
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p1 = 16
|
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h2 = 14
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||||
p2 = 14
|
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!h1 = 1
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!p1 = 4
|
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!h2 = 2
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!p2 = 2
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k_a_iv = get_mo_bielec_integral(h1,h2,p2,p1,mo_integrals_map)
|
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h2 = 15
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p2 = 15
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k_b_iv = get_mo_bielec_integral(h1,h2,p2,p1,mo_integrals_map)
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print*,'k_a_iv = ',k_a_iv
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print*,'k_b_iv = ',k_b_iv
|
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double precision :: k_av,k_bv,k_ai,k_bi
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h1 = 16
|
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p1 = 14
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h2 = 14
|
||||
p2 = 16
|
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k_av = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
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h1 = 16
|
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p1 = 15
|
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h2 = 15
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p2 = 16
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k_bv = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
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h1 = 10
|
||||
p1 = 14
|
||||
h2 = 14
|
||||
p2 = 10
|
||||
k_ai = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
||||
|
||||
h1 = 10
|
||||
p1 = 15
|
||||
h2 = 15
|
||||
p2 = 10
|
||||
k_bi = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
||||
|
||||
print*,'k_av, k_bv = ',k_av,k_bv
|
||||
print*,'k_ai, k_bi = ',k_ai,k_bi
|
||||
double precision :: k_iv
|
||||
|
||||
h1 = 10
|
||||
p1 = 16
|
||||
h2 = 16
|
||||
p2 = 10
|
||||
k_iv = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
||||
print*,'k_iv = ',k_iv
|
||||
end
|
22
src/Davidson/print_energy.irp.f
Normal file
22
src/Davidson/print_energy.irp.f
Normal file
@ -0,0 +1,22 @@
|
||||
program print_energy
|
||||
implicit none
|
||||
read_wf = .true.
|
||||
touch read_wf
|
||||
call routine
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: accu,hij
|
||||
|
||||
print*, 'psi_energy = ',psi_energy + nuclear_repulsion
|
||||
accu = 0.d0
|
||||
! do i = 1,N_det
|
||||
! do j = 1,N_det
|
||||
! call i_H_j(psi_det(1,1,j),psi_det(1,1,i),N_int,hij)
|
||||
! accu += psi_coef(i,1) * psi_coef(j,1) * hij
|
||||
! enddo
|
||||
! enddo
|
||||
! print*, 'accu = ',accu + nuclear_repulsion
|
||||
end
|
Loading…
Reference in New Issue
Block a user