Move into plugins

plugins/Full_CI/.gitignore

@@ -0,0 +1,34 @@
+#
+# Do not modify this file. Add your ignored files to the gitignore
+# (without the dot at the beginning) file.
+#
+IRPF90_temp
+IRPF90_man
+irpf90.make
+tags
+Makefile.depend
+irpf90_entities
+build.ninja
+.ninja_log
+.ninja_deps
+Generators_full
+Pseudo
+Integrals_Monoelec
+Bitmask
+Integrals_Bielec
+AOs
+Selectors_full
+MOs
+Hartree_Fock
+Perturbation
+Determinants
+Electrons
+Utils
+Properties
+Nuclei
+MOGuess
+Ezfio_files
+target_pt2
+full_ci
+var_pt2_ratio
+full_ci_no_skip

plugins/Full_CI/EZFIO.cfg

@@ -0,0 +1,10 @@
+[energy]
+type: double precision
+doc: Calculated Selected FCI energy
+interface: output
+
+[energy_pt2]
+type: double precision
+doc: Calculated FCI energy + PT2
+interface: output
+

plugins/Full_CI/H_apply.irp.f

@@ -0,0 +1,44 @@
+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
+
+s = H_apply("FCI_no_skip")
+s.set_selection_pt2("epstein_nesbet_2x2")
+s.unset_skip()
+print s
+
+s = H_apply("FCI_mono")
+s.set_selection_pt2("epstein_nesbet_2x2")
+s.unset_double_excitations()
+print s
+
+
+s = H_apply("select_mono_delta_rho")
+s.unset_double_excitations()
+s.set_selection_pt2("delta_rho_one_point")
+print s
+
+s = H_apply("pt2_mono_delta_rho")
+s.unset_double_excitations()
+s.set_perturbation("delta_rho_one_point")
+print s
+
+s = H_apply("select_mono_di_delta_rho")
+s.set_selection_pt2("delta_rho_one_point")
+print s
+
+s = H_apply("pt2_mono_di_delta_rho")
+s.set_perturbation("delta_rho_one_point")
+print s
+
+
+END_SHELL
+

plugins/Full_CI/README.rst

@@ -0,0 +1,167 @@
+==============
+Full_CI Module
+==============
+
+Performs a perturbatively selected Full-CI.
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
+  Undocumented
+
+
+`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L519>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2192>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2515>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L324>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1974>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1456>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1779>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1249>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L765>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1068>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4210>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3724>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4027>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5665>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5181>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5484>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3478>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2958>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3281>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4935>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4417>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4740>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_
+  Undocumented
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+.. image:: tree_dependency.png
+
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
+* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
+

plugins/Full_CI/full_ci.irp.f

@@ -0,0 +1,91 @@
+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) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    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
+  double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
+  if(read_wf)then
+   call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
+   h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
+   selection_criterion = dabs(psi_coef(N_det,1) *  (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
+   soft_touch selection_criterion
+  endif
+
+
+  integer :: n_det_before
+  print*,'Beginning the selection ...'
+  do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    n_det_before = N_det
+    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) then
+       psi_det = psi_det_sorted
+       psi_coef = psi_coef_sorted
+       N_det = N_det_max
+       soft_touch N_det psi_det psi_coef
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    if(n_det_before == N_det)then
+     selection_criterion = selection_criterion * 0.5d0
+    endif
+    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
+   N_det = min(N_det_max,N_det)
+   touch N_det psi_det psi_coef
+   call diagonalize_CI
+   if(do_pt2_end)then
+    print*,'Last iteration only to compute the PT2'
+    threshold_selectors = 1.d0
+    threshold_generators = 0.999d0
+    call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+ 
+    print *,  'Final step'
+    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_pt2(CI_energy+pt2)
+   endif
+   call save_wavefunction
+  deallocate(pt2,norm_pert)
+end

plugins/Full_CI/full_ci_no_skip.irp.f

@@ -0,0 +1,91 @@
+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) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    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
+  double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
+  if(read_wf)then
+   call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
+   h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
+   selection_criterion = dabs(psi_coef(N_det,1) *  (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
+   soft_touch selection_criterion
+  endif
+
+
+  integer :: n_det_before
+  print*,'Beginning the selection ...'
+  do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    n_det_before = N_det
+    call H_apply_FCI_no_skip(pt2, norm_pert, H_pert_diag,  N_st)
+
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    if (N_det > N_det_max) then
+       psi_det = psi_det_sorted
+       psi_coef = psi_coef_sorted
+       N_det = N_det_max
+       soft_touch N_det psi_det psi_coef
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    if(n_det_before == N_det)then
+     selection_criterion = selection_criterion * 0.5d0
+    endif
+    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
+   N_det = min(N_det_max,N_det)
+   touch N_det psi_det psi_coef
+   call diagonalize_CI
+   if(do_pt2_end)then
+    print*,'Last iteration only to compute the PT2'
+    threshold_selectors = 1.d0
+    threshold_generators = 0.999d0
+    call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+ 
+    print *,  'Final step'
+    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_pt2(CI_energy+pt2)
+   endif
+   call save_wavefunction
+  deallocate(pt2,norm_pert)
+end

plugins/Full_CI/target_pt2.irp.f

@@ -0,0 +1,76 @@
+program var_pt2_ratio_run
+  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
+  
+  double precision, allocatable  :: psi_det_save(:,:,:), psi_coef_save(:,:)
+
+  double precision :: E_fci, E_var, ratio, E_ref
+  integer :: Nmin, Nmax
+
+  pt2 = -(pt2_max+1.d0)
+  diag_algorithm = "Lapack"
+
+  ratio = 0.d0
+  Nmin=1
+  do while (dabs(pt2(1)) > pt2_max)
+    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
+  enddo
+
+  threshold_selectors = 1.d0
+  threshold_generators = 0.999d0
+  call diagonalize_CI
+  call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+  E_ref = CI_energy(1) + pt2(1)
+  threshold_selectors = 0.99d0
+  threshold_generators = 0.98d0
+   
+  var_pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy)
+  TOUCH var_pt2_ratio
+
+  Nmax=max(10000,3*N_det)
+  Nmin=1
+  do while (Nmax-Nmin > 1)
+    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
+
+    if (ratio < var_pt2_ratio) then
+      Nmin = N_det
+!      Nmax = max(Nmax,Nmin+10)
+      ! Select new determinants
+      call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+      N_det = min(N_det,Nmax)
+    else
+      Nmax = N_det
+      N_det = Nmin + (Nmax-Nmin)/2
+    endif
+
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'Det min, Det max: ', Nmin, Nmax
+    print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
+    print *,  'HF_energy = ', HF_energy
+    print *,  'Est FCI   = ', E_ref
+    print *,  'PT2       = ', pt2(1)
+    print *,  'N_det     = ', N_det
+    print *,  'E         = ', CI_energy(1)
+    call ezfio_set_full_ci_energy(CI_energy)
+    if (abort_all) then
+      exit
+    endif
+  enddo
+  deallocate(pt2,norm_pert)
+end

plugins/Full_CI/var_pt2_ratio.irp.f

@@ -0,0 +1,71 @@
+program var_pt2_ratio_run
+  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
+  
+  double precision, allocatable  :: psi_det_save(:,:,:), psi_coef_save(:,:)
+
+  double precision :: E_fci, E_var, ratio, E_ref
+  integer :: Nmin, Nmax
+
+  pt2 = 1.d0
+  diag_algorithm = "Lapack"
+
+  ratio = 0.d0
+  Nmin=1
+  do while (ratio < var_pt2_ratio)
+    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
+  enddo
+
+  threshold_selectors = 1.d0
+  threshold_generators = 0.999d0
+  call diagonalize_CI
+  call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+  E_ref = CI_energy(1) + pt2(1)
+  threshold_selectors = 0.999d0
+  threshold_generators = 0.99d0
+
+  Nmax=N_det
+  Nmin=1
+  do while (Nmax-Nmin > 1)
+    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
+
+    if (ratio < var_pt2_ratio) then
+      Nmin = N_det
+      Nmax = max(Nmax,Nmin+10)
+      ! Select new determinants
+      call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+    else
+      Nmax = N_det
+      N_det = Nmin + (Nmax-Nmin)/2
+    endif
+
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'Det min, Det max: ', Nmin, Nmax
+    print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
+    print *,  'HF_energy = ', HF_energy
+    print *,  'Est FCI   = ', E_ref
+    print *,  'N_det     = ', N_det
+    print *,  'E         = ', CI_energy(1)
+    call ezfio_set_full_ci_energy(CI_energy)
+    if (abort_all) then
+      exit
+    endif
+  enddo
+  deallocate(pt2,norm_pert)
+end