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5e60f68b89
@ -1,25 +0,0 @@
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[energy]
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type: double precision
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doc: Calculated Selected CASSD energy
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interface: ezfio
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size: (determinants.n_states)
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[energy_pt2]
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type: double precision
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doc: Calculated CASSD energy + PT2
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interface: ezfio
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size: (determinants.n_states)
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[do_ddci]
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type: logical
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doc: If true, remove purely inactive double excitations
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interface: ezfio,provider,ocaml
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default: False
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[do_only_1h1p]
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type: logical
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doc: If true, do only one hole/one particle excitations
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interface: ezfio,provider,ocaml
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default: False
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@ -1,3 +0,0 @@
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cipsi
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selectors_full
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@ -1,5 +0,0 @@
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======
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cisdtq
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======
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Selected CI in the CISDTQ space.
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@ -1,22 +0,0 @@
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program cassdtq
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implicit none
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BEGIN_DOC
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! Selected CISDTQ with stochastic selection and PT2.
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END_DOC
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if (.not.is_zmq_slave) then
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PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
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if (do_pt2) then
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call run_stochastic_cipsi
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else
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call run_cipsi
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endif
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else
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PROVIDE mo_two_e_integrals_in_map
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call run_slave_cipsi
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endif
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end
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@ -1,8 +0,0 @@
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BEGIN_PROVIDER [ logical, do_only_cas ]
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implicit none
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BEGIN_DOC
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! In the CASSDTQ case, all those are always false
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END_DOC
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do_only_cas = .False.
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END_PROVIDER
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@ -1,78 +0,0 @@
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use bitmasks
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logical function is_a_generator(det)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: det(N_int,2)
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integer :: na, nb
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integer, external :: number_of_holes, number_of_particles
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provide N_int
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na = number_of_holes(det)
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nb = number_of_particles(det)
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is_a_generator = (na <= 2) .and. (nb <= 2)
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end
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BEGIN_PROVIDER [ integer, N_det_generators ]
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implicit none
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BEGIN_DOC
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! Number of generator detetrminants
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END_DOC
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integer :: i,k,l
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logical, external :: is_a_generator
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provide N_int
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call write_time(6)
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N_det_generators = 0
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do i=1,N_det
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if (is_a_generator(psi_det_sorted(1,1,i))) then
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N_det_generators += 1
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endif
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enddo
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N_det_generators = max(N_det_generators,1)
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call write_int(6,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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END_DOC
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integer :: i, k, l, m
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logical, external :: is_a_generator
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integer, allocatable :: nongen(:)
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integer :: inongen
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allocate(nongen(N_det))
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inongen = 0
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m=0
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do i=1,N_det
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if (is_a_generator(psi_det_sorted(1,1,i))) then
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m = m+1
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psi_det_sorted_gen_order(i) = m
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do k=1,N_int
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psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
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psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
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enddo
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psi_coef_generators(m,:) = psi_coef_sorted(i,:)
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else
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inongen += 1
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nongen(inongen) = i
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endif
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enddo
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psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
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psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
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do i=1,inongen
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psi_det_sorted_gen_order(nongen(i)) = N_det_generators+i
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psi_det_sorted_gen(:,:,N_det_generators+i) = psi_det_sorted(:,:,nongen(i))
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psi_coef_sorted_gen(N_det_generators+i, :) = psi_coef_sorted(nongen(i),:)
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end do
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END_PROVIDER
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@ -1,9 +0,0 @@
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subroutine save_energy(E,pt2)
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implicit none
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BEGIN_DOC
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! Saves the energy in |EZFIO|.
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END_DOC
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double precision, intent(in) :: E(N_states), pt2(N_states)
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call ezfio_set_cassdtq_energy(E(1:N_states))
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call ezfio_set_cassdtq_energy_pt2(E(1:N_states)+pt2(1:N_states))
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end
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@ -1,6 +0,0 @@
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[ci_threshold]
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type: Threshold
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doc: Threshold on the CI coefficients as computed in QMCChem
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interface: ezfio,provider,ocaml
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default: 1.e-8
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@ -1,4 +0,0 @@
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determinants
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davidson_undressed
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fci
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zmq
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@ -1,12 +0,0 @@
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==============
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QmcChem Module
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==============
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For multi-state calculations, to extract state 2 use:
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``
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QP_STATE=2 qp_run save_for_qmcchem x.ezfio
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``
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(state 1 is the ground state).
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@ -1,8 +0,0 @@
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program densify
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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 generate_all_alpha_beta_det_products()
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call diagonalize_ci
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call save_wavefunction
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end
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@ -1,131 +0,0 @@
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BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
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implicit none
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BEGIN_DOC
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! 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
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!
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! <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"
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! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
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END_DOC
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! l,m : Y(l,m) parameters
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! c(3) : pseudopotential center
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! a(3) : Atomic Orbital center
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! n_a(3) : Powers of x,y,z in the Atomic Orbital
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! g_a : Atomic Orbital exponent
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! r : Distance between the Atomic Orbital center and the considered point
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double precision, external :: ylm_orb
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integer :: n_a(3)
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double precision :: a(3), c(3), g_a
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integer :: i,j,k,l,m,n,p
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double precision :: dr, Ulc
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double precision :: y
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double precision, allocatable :: r(:)
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allocate (r(pseudo_grid_size))
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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r(1) = 0.d0
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do j=2,pseudo_grid_size
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r(j) = r(j-1) + dr
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enddo
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ao_pseudo_grid = 0.d0
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do j=1,pseudo_grid_size
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do k=1,nucl_num
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c(1:3) = nucl_coord(k,1:3)
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do l=0,pseudo_lmax
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do i=1,ao_num
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a(1:3) = nucl_coord(ao_nucl(i),1:3)
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n_a(1:3) = ao_power(i,1:3)
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do p=1,ao_prim_num(i)
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g_a = ao_expo_ordered_transp(p,i)
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do m=-l,l
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y = ylm_orb(l,m,c,a,n_a,g_a,r(j))
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ao_pseudo_grid(i,m,l,k,j) = ao_pseudo_grid(i,m,l,k,j) + &
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ao_coef_normalized_ordered_transp(p,i)*y
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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deallocate(r)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
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implicit none
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BEGIN_DOC
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! 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
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!
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! <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"
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! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
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END_DOC
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! l,m : Y(l,m) parameters
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! c(3) : pseudopotential center
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! a(3) : Atomic Orbital center
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! n_a(3) : Powers of x,y,z in the Atomic Orbital
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! g_a : Atomic Orbital exponent
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! r : Distance between the Atomic Orbital center and the considered point
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double precision, external :: ylm_orb
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integer :: n_a(3)
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double precision :: a(3), c(3), g_a
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integer :: i,j,k,l,m,n,p
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double precision :: dr, Ulc
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double precision :: y
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double precision, allocatable :: r(:)
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allocate (r(pseudo_grid_size))
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|
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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r(1) = 0.d0
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do j=2,pseudo_grid_size
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r(j) = r(j-1) + dr
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enddo
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|
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mo_pseudo_grid = 0.d0
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do n=1,pseudo_grid_size
|
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do k=1,nucl_num
|
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do l=0,pseudo_lmax
|
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do m=-l,l
|
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do i=1,ao_num
|
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do j=1,mo_num
|
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if (dabs(ao_pseudo_grid(i,m,l,k,n)) < 1.e-12) then
|
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cycle
|
||||
endif
|
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if (dabs(mo_coef(i,j)) < 1.e-8) then
|
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cycle
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endif
|
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mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
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ao_pseudo_grid(i,m,l,k,n) * mo_coef(i,j)
|
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enddo
|
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enddo
|
||||
enddo
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||||
enddo
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enddo
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enddo
|
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deallocate(r)
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||||
|
||||
END_PROVIDER
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|
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double precision function test_pseudo_grid_ao(i,j)
|
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implicit none
|
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integer, intent(in) :: i,j
|
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integer :: k,l,m,n
|
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double precision :: r, dr,u
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
|
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|
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test_pseudo_grid_ao = 0.d0
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||||
r = 0.d0
|
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do k=1,pseudo_grid_size
|
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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
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
@ -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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user