devel/cassdtq/EZFIO.cfg

@@ -1,25 +0,0 @@
-[energy]
-type: double precision
-doc: Calculated Selected CASSD energy
-interface: ezfio
-size: (determinants.n_states)
-
-[energy_pt2]
-type: double precision
-doc: Calculated CASSD energy + PT2
-interface: ezfio
-size: (determinants.n_states)
-
-
-[do_ddci]
-type: logical
-doc: If true, remove purely inactive double excitations
-interface: ezfio,provider,ocaml
-default: False
-
-[do_only_1h1p]
-type: logical
-doc: If true, do only one hole/one particle excitations
-interface: ezfio,provider,ocaml
-default: False
-

devel/cassdtq/NEED

@@ -1,3 +0,0 @@
-cipsi                                                                                         
-selectors_full
-

devel/cassdtq/README.rst

@@ -1,5 +0,0 @@
-======
-cisdtq
-======
-
-Selected CI in the CISDTQ space.

devel/cassdtq/cassdtq.irp.f

@@ -1,22 +0,0 @@
-program cassdtq
-  implicit none
-  BEGIN_DOC
-  ! Selected CISDTQ with stochastic selection and PT2.
-  END_DOC
-
-  if (.not.is_zmq_slave) then
-    PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
-
-    if (do_pt2) then
-      call run_stochastic_cipsi
-    else
-      call run_cipsi
-    endif
-
-  else
-    PROVIDE mo_two_e_integrals_in_map
-
-    call run_slave_cipsi
-
-  endif
-end

devel/cassdtq/class.irp.f

@@ -1,8 +0,0 @@
-BEGIN_PROVIDER [ logical, do_only_cas  ]
- implicit none
- BEGIN_DOC
- ! In the CASSDTQ case, all those are always false
- END_DOC
- do_only_cas  = .False.
-END_PROVIDER
-

devel/cassdtq/generators.irp.f

@@ -1,78 +0,0 @@
-use bitmasks
-
-logical function is_a_generator(det)
-  use bitmasks
-  implicit none
-  integer(bit_kind), intent(in)  :: det(N_int,2)
-  integer :: na, nb
-  integer, external :: number_of_holes, number_of_particles
-  provide N_int
-  na = number_of_holes(det)
-  nb = number_of_particles(det)
-  is_a_generator = (na <= 2) .and. (nb <= 2)
-end
-
-BEGIN_PROVIDER [ integer, N_det_generators ]
-  implicit none
-  BEGIN_DOC
-  ! Number of generator detetrminants
-  END_DOC
-  integer                        :: i,k,l
-  logical, external              :: is_a_generator
-  provide N_int
-  call write_time(6)
-  N_det_generators = 0
-  do i=1,N_det
-    if (is_a_generator(psi_det_sorted(1,1,i))) then
-      N_det_generators += 1
-    endif
-  enddo
-  N_det_generators = max(N_det_generators,1)
-  call write_int(6,N_det_generators,'Number of generators')
-END_PROVIDER
-
- BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
-&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
-&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
-&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
-&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
-  implicit none
-  BEGIN_DOC
-  ! For Single reference wave functions, the generator is the
-  ! Hartree-Fock determinant
-  END_DOC
-  integer                        :: i, k, l, m
-  logical, external              :: is_a_generator
-  integer, allocatable           :: nongen(:)
-  integer                        :: inongen
-
-  allocate(nongen(N_det))
-
-  inongen = 0
-  m=0
-  do i=1,N_det
-    if (is_a_generator(psi_det_sorted(1,1,i))) then
-      m = m+1
-      psi_det_sorted_gen_order(i) = m
-      do k=1,N_int
-        psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
-        psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
-      enddo
-      psi_coef_generators(m,:) = psi_coef_sorted(i,:)
-    else
-      inongen += 1
-      nongen(inongen) = i
-    endif
-  enddo
-
-  psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
-  psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
-  do i=1,inongen
-    psi_det_sorted_gen_order(nongen(i)) = N_det_generators+i
-    psi_det_sorted_gen(:,:,N_det_generators+i) = psi_det_sorted(:,:,nongen(i))
-    psi_coef_sorted_gen(N_det_generators+i, :) = psi_coef_sorted(nongen(i),:)
-  end do
-
-END_PROVIDER
-
-

devel/cassdtq/save_energy.irp.f

@@ -1,9 +0,0 @@
-subroutine save_energy(E,pt2)
-  implicit none
-  BEGIN_DOC
-! Saves the energy in |EZFIO|.
-  END_DOC
-  double precision, intent(in) :: E(N_states), pt2(N_states)
-  call ezfio_set_cassdtq_energy(E(1:N_states))
-  call ezfio_set_cassdtq_energy_pt2(E(1:N_states)+pt2(1:N_states))
-end

devel/qmcchem/EZFIO.cfg

@@ -1,6 +0,0 @@
-[ci_threshold]
-type: Threshold
-doc: Threshold on the CI coefficients as computed in QMCChem
-interface: ezfio,provider,ocaml
-default: 1.e-8
-

devel/qmcchem/NEED

@@ -1,4 +0,0 @@
-determinants
-davidson_undressed
-fci
-zmq

devel/qmcchem/README.rst

@@ -1,12 +0,0 @@
-==============
-QmcChem Module
-==============
-
-For multi-state calculations, to extract state 2 use:
-
-``
-QP_STATE=2 qp_run save_for_qmcchem x.ezfio
-``
-(state 1 is the ground state).
-
-

devel/qmcchem/expand_spindets_qmcchem.irp.f

@@ -1,8 +0,0 @@
-program densify
-  implicit none
-  read_wf = .True.
-  touch read_wf
-  call generate_all_alpha_beta_det_products()
-  call diagonalize_ci
-  call save_wavefunction
-end

devel/qmcchem/pot_ao_pseudo_ints.irp.f

@@ -1,131 +0,0 @@
-
-BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size)  ]
- implicit none
- BEGIN_DOC
-! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
-!
-! <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
-! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
- END_DOC
- ! l,m    : Y(l,m) parameters
- ! c(3)   : pseudopotential center
- ! a(3)   : Atomic Orbital center
- ! n_a(3) : Powers of x,y,z in the Atomic Orbital
- ! g_a    : Atomic Orbital exponent      
- ! r      : Distance between the Atomic Orbital center and the considered point
- double precision, external :: ylm_orb
- integer :: n_a(3)
- double precision :: a(3), c(3), g_a
- integer :: i,j,k,l,m,n,p
- double precision :: dr, Ulc
- double precision :: y
- double precision, allocatable :: r(:)
-
- allocate (r(pseudo_grid_size))
- dr = pseudo_grid_rmax/dble(pseudo_grid_size)
- r(1) = 0.d0
- do j=2,pseudo_grid_size
-   r(j) = r(j-1) + dr
- enddo
-
- ao_pseudo_grid = 0.d0
- do j=1,pseudo_grid_size
-   do k=1,nucl_num
-     c(1:3) = nucl_coord(k,1:3)
-     do l=0,pseudo_lmax
-       do i=1,ao_num
-         a(1:3) = nucl_coord(ao_nucl(i),1:3)
-         n_a(1:3) = ao_power(i,1:3)
-         do p=1,ao_prim_num(i)
-           g_a = ao_expo_ordered_transp(p,i)
-           do m=-l,l
-             y = ylm_orb(l,m,c,a,n_a,g_a,r(j))
-             ao_pseudo_grid(i,m,l,k,j) = ao_pseudo_grid(i,m,l,k,j) + &
-                 ao_coef_normalized_ordered_transp(p,i)*y
-           enddo
-         enddo
-       enddo
-     enddo
-   enddo
- enddo
- deallocate(r)
-
-END_PROVIDER
-
-
-BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size)  ]
- implicit none
- BEGIN_DOC
-! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
-!
-! <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
-! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
- END_DOC
- ! l,m    : Y(l,m) parameters
- ! c(3)   : pseudopotential center
- ! a(3)   : Atomic Orbital center
- ! n_a(3) : Powers of x,y,z in the Atomic Orbital
- ! g_a    : Atomic Orbital exponent      
- ! r      : Distance between the Atomic Orbital center and the considered point
- double precision, external :: ylm_orb
- integer :: n_a(3)
- double precision :: a(3), c(3), g_a
- integer :: i,j,k,l,m,n,p
- double precision :: dr, Ulc
- double precision :: y
- double precision, allocatable :: r(:)
-
- allocate (r(pseudo_grid_size))
-
- dr = pseudo_grid_rmax/dble(pseudo_grid_size)
- r(1) = 0.d0
- do j=2,pseudo_grid_size
-   r(j) = r(j-1) + dr
- enddo
-
- mo_pseudo_grid = 0.d0
- do n=1,pseudo_grid_size
-   do k=1,nucl_num
-     do l=0,pseudo_lmax
-       do m=-l,l
-         do i=1,ao_num
-           do j=1,mo_num
-             if (dabs(ao_pseudo_grid(i,m,l,k,n)) < 1.e-12) then
-              cycle
-             endif
-             if (dabs(mo_coef(i,j)) < 1.e-8) then
-              cycle
-             endif
-             mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
-                ao_pseudo_grid(i,m,l,k,n)  * mo_coef(i,j)
-           enddo
-         enddo
-       enddo
-     enddo
-   enddo
- enddo
- deallocate(r)
-
-END_PROVIDER
-
-double precision function test_pseudo_grid_ao(i,j)
-  implicit none
-  integer, intent(in) :: i,j
-  integer :: k,l,m,n
-  double precision :: r, dr,u
-  dr = pseudo_grid_rmax/dble(pseudo_grid_size)
-
-  test_pseudo_grid_ao = 0.d0
-  r = 0.d0
-  do k=1,pseudo_grid_size
-    do n=1,nucl_num
-      do l = 0,pseudo_lmax
-        u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
-        do m=-l,l
-          test_pseudo_grid_ao +=  ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u 
-        enddo
-      enddo
-    enddo
-    r = r+dr
-  enddo
-end

devel/qmcchem/pseudo.irp.f

@@ -1,8 +0,0 @@
-subroutine write_pseudopotential
-  implicit none
-  BEGIN_DOC
-!  Write the pseudo_potential into the EZFIO file
-  END_DOC
-  call ezfio_set_pseudo_mo_pseudo_grid(mo_pseudo_grid)
-end
-

devel/qmcchem/qmc_e_curve.irp.f

@@ -1,113 +0,0 @@
-program e_curve
-  use bitmasks
-  implicit none
-  integer :: i,j,k, kk, nab, m, l
-  double precision :: norm, E, hij, num, ci, cj
-  integer, allocatable :: iorder(:)
-  double precision , allocatable :: norm_sort(:)
-  double precision :: e_0(N_states)
-  PROVIDE mo_two_e_integrals_in_map
-
-  nab = n_det_alpha_unique+n_det_beta_unique
-  allocate ( norm_sort(0:nab), iorder(0:nab) )
-
-  double precision, allocatable  :: u_t(:,:), v_t(:,:), s_t(:,:)
-  double precision, allocatable  :: u_0(:,:), v_0(:,:)
-  allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det))
-  allocate(u_0(N_states,N_det),v_0(N_states,N_det))
-
-
-
-  norm_sort(0) = 0.d0
-  iorder(0) = 0
-  do i=1,n_det_alpha_unique
-   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)
-
-  if (.not.read_wf) then
-    stop 'Please set read_wf to true'
-  endif
-
-  PROVIDE psi_bilinear_matrix_values nuclear_repulsion 
-  print *,  ''
-  print *,  '=============================='
-  print *,  'Energies at different cut-offs'
-  print *,  '=============================='
-  print *,  ''
-  print *,  '=========================================================='
-  print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)',  'Thresh.', 'Ndet', 'Cost', 'Norm', 'E'
-  print *,  '=========================================================='
-  double precision :: thresh
-  integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
-  thresh = 1.d-10
-  do j=0,nab
-    i = iorder(j)
-    if (i<0) then
-      do k=1,n_det
-        if (psi_bilinear_matrix_columns(k) == -i) then
-          psi_bilinear_matrix_values(k,1) = 0.d0
-        endif
-      enddo
-    else
-      do k=1,n_det
-        if (psi_bilinear_matrix_rows(k) ==  i) then
-          psi_bilinear_matrix_values(k,1) = 0.d0
-        endif
-      enddo
-    endif
-    if (thresh > norm_sort(j)) then
-      cycle
-    endif
-
-    u_0 = psi_bilinear_matrix_values(1:N_det,1:N_states)
-    v_t = 0.d0
-    s_t = 0.d0
-    call dtranspose(                                                   &
-        u_0,                                                           &
-        size(u_0, 1),                                                  &
-        u_t,                                                           &
-        size(u_t, 1),                                                  &
-        N_det, N_states)
-    call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1)
-    call dtranspose(                                                   &
-        v_t,                                                           &
-        size(v_t, 1),                                                  &
-        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(v_t(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
-    enddo
-
-    m = 0
-    do k=1,n_det
-     if (psi_bilinear_matrix_values(k,1) /= 0.d0) then
-      m = m+1
-     endif
-    enddo
-
-    if (m == 0) then
-       exit
-    endif
-    E = E_0(1) + nuclear_repulsion
-    norm = u_dot_u(u_0(1,1),N_det)
-    print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)',  thresh, m, &
-      dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-1) ) / &
-      dble( elec_alpha_num**3 + elec_alpha_num**2 * (j-1)), norm, E
-    thresh = thresh * dsqrt(10.d0)
-  enddo
-  print *,  '=========================================================='
-
-  deallocate (iorder, norm_sort)
-end
-

devel/qmcchem/save_for_qmcchem.irp.f

@@ -1,45 +0,0 @@
-program save_for_qmc
-
-  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)
-  else
-    call ezfio_has_fci_energy(exists)
-    if (exists) then
-      call ezfio_get_fci_energy(e_ref)
-    else
-      call ezfio_has_hartree_fock_energy(exists)
-      if (exists) then
-        call ezfio_get_hartree_fock_energy(e_ref)
-      else
-        e_ref = 0.d0
-      endif
-    endif
-  endif
-  write(iunit,*) e_ref
-  close(iunit)
-
-end

devel/qmcchem/truncate_wf_qmcchem.irp.f

@@ -1,116 +0,0 @@
-program truncate
-  read_wf = .True.
-  SOFT_TOUCH read_wf
-  call run
-end
-
-subroutine run
-  use bitmasks
-  implicit none
-  integer :: i,j,k, kk, nab, m, l
-  double precision :: norm, E, hij, num, ci, cj
-  integer, allocatable :: iorder(:)
-  double precision , allocatable :: norm_sort(:)
-  double precision :: e_0(N_states)
-
-  PROVIDE mo_two_e_integrals_in_map H_apply_buffer_allocated
-
-  nab = n_det_alpha_unique+n_det_beta_unique
-  allocate ( norm_sort(0:nab), iorder(0:nab) )
-
-  integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
-  double precision, allocatable  :: u_t(:,:), v_t(:,:), s_t(:,:)
-  double precision, allocatable  :: u_0(:,:), v_0(:,:)
-  allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det))
-  allocate(u_0(N_det,N_states),v_0(N_det,N_states))
-
-  norm_sort(0) = 0.d0
-  iorder(0) = 0
-  do i=1,n_det_alpha_unique
-   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 
-  print *,  ''
-  do j=0,nab
-    i = iorder(j)
-    if (i<0) then
-      !$OMP PARALLEL DO PRIVATE(k)
-      do k=1,n_det
-        if (psi_bilinear_matrix_columns(k) == -i) then
-          do l=1,N_states
-            psi_bilinear_matrix_values(k,l) = 0.d0
-          enddo
-        endif
-      enddo
-      !$OMP END PARALLEL DO
-    else
-      !$OMP PARALLEL DO PRIVATE(k)
-      do k=1,n_det
-        if (psi_bilinear_matrix_rows(k) ==  i) then
-          do l=1,N_states
-            psi_bilinear_matrix_values(k,l) = 0.d0
-          enddo
-        endif
-      enddo
-      !$OMP END PARALLEL DO
-    endif
-    if (ci_threshold <= norm_sort(j)) then
-      exit
-    endif
-  enddo
-
-  m = 0
-  do k=1,n_det
-    if (sum(psi_bilinear_matrix_values(k,1:N_states)) /= 0.d0) then
-    m = m+1
-    endif
-  enddo
-
-  do k=1,N_states
-    E = E_0(k) + nuclear_repulsion
-  enddo
-  print *,  'Number of determinants:', m
-  call wf_of_psi_bilinear_matrix(.True.)
-  call save_wavefunction
-
-  u_0(1:N_det,1:N_states) = psi_bilinear_matrix_values(1:N_det,1:N_states)
-  v_0(1:N_det,1:N_states) = 0.d0
-  u_t(1:N_states,1:N_det) = 0.d0
-  v_t(1:N_states,1:N_det) = 0.d0
-  s_t(1:N_states,1:N_det) = 0.d0
-  call dtranspose(                                                   &
-      u_0,                                                           &
-      size(u_0, 1),                                                  &
-      u_t,                                                           &
-      size(u_t, 1),                                                  &
-      N_det, N_states)
-  print *, 'Computing H|Psi> ...'
-  call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1)
-  print *, 'Done'
-  call dtranspose(                                                   &
-      v_t,                                                           &
-      size(v_t, 1),                                                  &
-      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)
-    print *,  'E(',i,') = ', e_0(i) + nuclear_repulsion
-  enddo
-
-  deallocate (iorder, norm_sort)
-end
-