Sort indices for faster access in RDM

devel/import_integrals/export_integrals_mo.irp.f

@@ -1,5 +1,5 @@
 program export_integrals_mo
-  PROVIDE mo_two_e_integrals_in_map
+  PROVIDE all_mo_integrals
   call run
 end
 

devel/sr_correction/sr_correction.irp.f

@@ -9,6 +9,7 @@ end
 subroutine run
  implicit none
  integer :: istate
+ PROVIDE all_mo_integrals
  do istate=1,N_states
  print *, '', istate
  print *, 'State ', istate
@@ -38,10 +39,9 @@ subroutine run
 
 
  print *,''
- print '(''|'',A6,''|'',5(A20,''|''))', 'E(mu)', '<W>', 'E(mu) + <W>', 'E(mu) + \alpha_0<W>', &
+ print '(''|'',A6,''|'',5(A25,''|''))', 'mu', 'E(mu)', 'E(mu) + <W>', 'E(mu) + a_0<W>', &
- 'E(mu) + \alpha_0<W>_s + \alpha_1<W>_t', 'E(mu) + \alpha_0_r<W>_s + \alpha_1_r<W>_t'
+ 'E(mu) + a_0<W>_s + a_1<W>_t'
- print '(''|'',F6.2,''|'',5(F20.15,''|''))', mu_erf, energy_mu(istate), energy_mu(istate) + correction_mu(istate), energy_mu(istate) + &
+ print '(''|'',F6.2,''|'',5(F25.15,''|''))', mu_erf, energy_mu(istate), energy_mu(istate) + correction_mu(istate), energy_mu(istate) + &
- correction_alpha_0(istate), energy_mu(istate) + correction_alpha_1(istate), energy_mu(istate) + &
+ correction_alpha_0(istate), energy_mu(istate) + correction_alpha_1(istate)
- correction_alpha_1_r(istate)
  enddo
 end

stable/mp2/.gitignore

@@ -1,59 +0,0 @@
-IRPF90_temp/
-IRPF90_man/
-build.ninja
-irpf90.make
-ezfio_interface.irp.f
-irpf90_entities
-tags
-Makefile
-ao_basis
-ao_one_e_ints
-ao_two_e_erf_ints
-ao_two_e_ints
-aux_quantities
-becke_numerical_grid
-bitmask
-cis
-cisd
-cipsi
-davidson
-davidson_dressed
-davidson_undressed
-density_for_dft
-determinants
-dft_keywords
-dft_utils_in_r
-dft_utils_one_e
-dft_utils_two_body
-dressing
-dummy
-electrons
-ezfio_files
-fci
-generators_cas
-generators_full
-hartree_fock
-iterations
-kohn_sham
-kohn_sham_rs
-mo_basis
-mo_guess
-mo_one_e_ints
-mo_two_e_erf_ints
-mo_two_e_ints
-mpi
-mrpt_utils
-nuclei
-perturbation
-pseudo
-psiref_cas
-psiref_utils
-scf_utils
-selectors_cassd
-selectors_full
-selectors_utils
-single_ref_method
-slave
-tools
-utils
-zmq

stable/mp2/H_apply.irp.f

@@ -1,15 +0,0 @@
-use bitmasks
-BEGIN_SHELL [ /usr/bin/env python3 ]
-from generate_h_apply import *
-from perturbation import perturbations
-
-s = H_apply("mp2")
-s.set_perturbation("Moller_plesset")
-#s.set_perturbation("epstein_nesbet")
-print(s)
-
-s = H_apply("mp2_selection")
-s.set_selection_pt2("Moller_Plesset")
-print(s)
-END_SHELL
-

stable/mp2/NEED

@@ -1,6 +0,0 @@
-generators_full
-selectors_full
-determinants
-davidson
-davidson_undressed
-perturbation

stable/mp2/README.rst

@@ -1,4 +0,0 @@
-===
-mp2
-===
-

stable/mp2/mp2.irp.f

@@ -1,21 +0,0 @@
-program mp2
-  call run
-end
-
-subroutine run
-  implicit none
-  double precision, allocatable  :: pt2(:), norm_pert(:)
-  double precision               :: H_pert_diag, E_old
-  integer                        :: N_st, iter
-  PROVIDE Fock_matrix_diag_mo H_apply_buffer_allocated
-  N_st = N_states
-  allocate (pt2(N_st), norm_pert(N_st))
-  E_old = HF_energy
-  call H_apply_mp2(pt2, norm_pert, H_pert_diag,  N_st)
-  print *,  'N_det    = ', N_det
-  print *,  'N_states = ', N_states
-  print *,  'MP2      = ', pt2
-  print *,  'E        = ', E_old
-  print *,  'E+MP2    = ', E_old+pt2
-  deallocate(pt2,norm_pert)
-end

stable/qmcchem/EZFIO.cfg

@@ -4,3 +4,9 @@ doc: Threshold on the CI coefficients as computed in QMCChem
 interface: ezfio,provider,ocaml
 default: 1.e-8
 
+[do_frozen_core]
+type: logical
+doc: If true, save data for a frozen core calculation
+interface: ezfio,provider,ocaml
+default: False
+

stable/qmcchem/qmc_e_curve.irp.f

@@ -2,10 +2,10 @@ program e_curve
   use bitmasks
   implicit none
   integer :: i,j,k, nab, m, l
-  double precision :: norm 
+  double precision :: norm
   integer, allocatable :: iorder(:)
   double precision , allocatable :: norm_sort(:)
-  PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals
+  PROVIDE all_mo_integrals
 
 
   if (.not.read_wf) then
@@ -92,7 +92,7 @@ program e_curve
     N_det = m-1
     TOUCH psi_det psi_coef N_det
 
-    ! Avoid providing psi_energy 
+    ! Avoid providing psi_energy
     if (.True.) then
       double precision :: cost0, cost
       cost0 = elec_alpha_num**3 + elec_beta_num**3

stable/qmcchem/qmc_e_curve2.irp.f

@@ -5,7 +5,7 @@ program e_curve
   double precision :: norm, E, hij, num, ci, cj
   double precision :: e_0(N_states)
   double precision, allocatable :: psi_save(:)
-  PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals
+  PROVIDE all_mo_integrals
 
   if (.not.read_wf) then
     stop 'Please set read_wf to true'

stable/qmcchem/save_for_qmcchem.irp.f

@@ -1,28 +1,28 @@
 program save_for_qmc
-
+  implicit none
+  BEGIN_DOC
+! Export data for QMC=Chem
+  END_DOC
   integer                        :: iunit
   logical                        :: exists
   double precision               :: e_ref
-  
+
   ! Determinants
   read_wf = .True.
   TOUCH read_wf
   print *,  "N_det = ", N_det
   call write_spindeterminants
-  
+
   ! Reference Energy
   if (do_pseudo) then
     call write_pseudopotential
   endif
   call system( &
-   'mkdir -p '//trim(ezfio_filename)//'/simulation ;' // &
-   'cp '//trim(ezfio_filename)//'/.version '//trim(ezfio_filename)//'/simulation/.version ; ' // &
    'mkdir -p '//trim(ezfio_filename)//'/properties ;' // &
    'cp '//trim(ezfio_filename)//'/.version '//trim(ezfio_filename)//'/properties/.version ; ' // &
    'echo T > '//trim(ezfio_filename)//'/properties/e_loc' &
   )
-  iunit = 13
+
-  open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write')
   call ezfio_has_fci_energy_pt2(exists)
   if (exists) then
     call ezfio_get_fci_energy_pt2(e_ref)
@@ -39,9 +39,15 @@ program save_for_qmc
       endif
     endif
   endif
-  write(iunit,*) e_ref
+  call ezfio_set_simulation_e_ref(e_ref)
-  close(iunit)
 
+  if (do_frozen_core) then
+    call ezfio_set_pseudo_core_fock_operator(core_fock_operator)
+    call ezfio_set_simulation_do_frozen_core(.True.)
+  endif
+
+!  call ezfio_set_qmcchem_proj_potential_num(proj_num)
+!  call ezfio_set_qmcchem_proj_potential(proj_potential)
   call export_trexio(.True., .True.)
 end
 

stable/qmcchem/truncate_wf_qmcchem.irp.f

@@ -13,7 +13,7 @@ subroutine run
   double precision , allocatable :: norm_sort(:)
   double precision :: e_0(N_states)
 
-  PROVIDE mo_two_e_integrals_in_map H_apply_buffer_allocated
+  PROVIDE all_mo_integrals H_apply_buffer_allocated
 
   nab = n_det_alpha_unique+n_det_beta_unique
   allocate ( norm_sort(0:nab), iorder(0:nab) )
@@ -30,17 +30,17 @@ subroutine run
    norm_sort(i) = det_alpha_norm(i)
    iorder(i) = i
   enddo
-  
+
   do i=1,n_det_beta_unique
    norm_sort(i+n_det_alpha_unique) = det_beta_norm(i)
    iorder(i+n_det_alpha_unique) = -i
   enddo
-  
+
   call dsort(norm_sort(1),iorder(1),nab)
 
 
   PROVIDE psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns
-  PROVIDE nuclear_repulsion 
+  PROVIDE nuclear_repulsion
   print *,  ''
   do j=0,nab
     i = iorder(j)
@@ -104,7 +104,7 @@ subroutine run
       v_0,                                                           &
       size(v_0, 1),                                                  &
       N_states, N_det)
-  
+
   double precision, external :: u_dot_u, u_dot_v
   do i=1,N_states
     e_0(i) = u_dot_v(u_0(1,i),v_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)