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https://gitlab.com/scemama/qp_plugins_scemama.git
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Added QMCChem module
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6
devel/qmcchem/EZFIO.cfg
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6
devel/qmcchem/EZFIO.cfg
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@ -0,0 +1,6 @@
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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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4
devel/qmcchem/NEED
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4
devel/qmcchem/NEED
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@ -0,0 +1,4 @@
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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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12
devel/qmcchem/README.rst
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12
devel/qmcchem/README.rst
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@ -0,0 +1,12 @@
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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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8
devel/qmcchem/expand_spindets_qmcchem.irp.f
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8
devel/qmcchem/expand_spindets_qmcchem.irp.f
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@ -0,0 +1,8 @@
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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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131
devel/qmcchem/pot_ao_pseudo_ints.irp.f
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131
devel/qmcchem/pot_ao_pseudo_ints.irp.f
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@ -0,0 +1,131 @@
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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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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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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
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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
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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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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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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
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do l = 0,pseudo_lmax
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u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
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do m=-l,l
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test_pseudo_grid_ao += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u
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enddo
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enddo
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enddo
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r = r+dr
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enddo
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end
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8
devel/qmcchem/pseudo.irp.f
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8
devel/qmcchem/pseudo.irp.f
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@ -0,0 +1,8 @@
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subroutine write_pseudopotential
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implicit none
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BEGIN_DOC
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! Write the pseudo_potential into the EZFIO file
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END_DOC
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call ezfio_set_pseudo_mo_pseudo_grid(mo_pseudo_grid)
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end
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113
devel/qmcchem/qmc_e_curve.irp.f
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113
devel/qmcchem/qmc_e_curve.irp.f
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@ -0,0 +1,113 @@
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program e_curve
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use bitmasks
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implicit none
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integer :: i,j,k, kk, nab, m, l
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double precision :: norm, E, hij, num, ci, cj
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integer, allocatable :: iorder(:)
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double precision , allocatable :: norm_sort(:)
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double precision :: e_0(N_states)
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PROVIDE mo_two_e_integrals_in_map
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nab = n_det_alpha_unique+n_det_beta_unique
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allocate ( norm_sort(0:nab), iorder(0:nab) )
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double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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double precision, allocatable :: u_0(:,:), v_0(:,:)
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allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det))
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allocate(u_0(N_states,N_det),v_0(N_states,N_det))
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norm_sort(0) = 0.d0
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iorder(0) = 0
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do i=1,n_det_alpha_unique
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norm_sort(i) = det_alpha_norm(i)
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iorder(i) = i
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enddo
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do i=1,n_det_beta_unique
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norm_sort(i+n_det_alpha_unique) = det_beta_norm(i)
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iorder(i+n_det_alpha_unique) = -i
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enddo
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call dsort(norm_sort(1),iorder(1),nab)
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if (.not.read_wf) then
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stop 'Please set read_wf to true'
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endif
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PROVIDE psi_bilinear_matrix_values nuclear_repulsion
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print *, ''
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print *, '=============================='
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print *, 'Energies at different cut-offs'
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print *, '=============================='
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print *, ''
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print *, '=========================================================='
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print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)', 'Thresh.', 'Ndet', 'Cost', 'Norm', 'E'
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print *, '=========================================================='
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double precision :: thresh
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integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
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thresh = 1.d-10
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do j=0,nab
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i = iorder(j)
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if (i<0) then
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do k=1,n_det
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if (psi_bilinear_matrix_columns(k) == -i) then
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psi_bilinear_matrix_values(k,1) = 0.d0
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endif
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enddo
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else
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do k=1,n_det
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if (psi_bilinear_matrix_rows(k) == i) then
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psi_bilinear_matrix_values(k,1) = 0.d0
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endif
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enddo
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endif
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if (thresh > norm_sort(j)) then
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cycle
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endif
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u_0 = psi_bilinear_matrix_values(1:N_det,1:N_states)
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v_t = 0.d0
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s_t = 0.d0
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call dtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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N_det, N_states)
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call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1)
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call dtranspose( &
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v_t, &
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size(v_t, 1), &
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v_0, &
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size(v_0, 1), &
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N_states, N_det)
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double precision, external :: u_dot_u, u_dot_v
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do i=1,N_states
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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)
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enddo
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m = 0
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do k=1,n_det
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if (psi_bilinear_matrix_values(k,1) /= 0.d0) then
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m = m+1
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endif
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enddo
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if (m == 0) then
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exit
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endif
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E = E_0(1) + nuclear_repulsion
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norm = u_dot_u(u_0(1,1),N_det)
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print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)', thresh, m, &
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dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-1) ) / &
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dble( elec_alpha_num**3 + elec_alpha_num**2 * (j-1)), norm, E
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thresh = thresh * dsqrt(10.d0)
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enddo
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print *, '=========================================================='
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deallocate (iorder, norm_sort)
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end
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45
devel/qmcchem/save_for_qmcchem.irp.f
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45
devel/qmcchem/save_for_qmcchem.irp.f
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@ -0,0 +1,45 @@
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program save_for_qmc
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integer :: iunit
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logical :: exists
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double precision :: e_ref
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! Determinants
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read_wf = .True.
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TOUCH read_wf
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print *, "N_det = ", N_det
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call write_spindeterminants
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! Reference Energy
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if (do_pseudo) then
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call write_pseudopotential
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endif
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call system( &
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'mkdir -p '//trim(ezfio_filename)//'/simulation ;' // &
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'cp '//trim(ezfio_filename)//'/.version '//trim(ezfio_filename)//'/simulation/.version ; ' // &
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'mkdir -p '//trim(ezfio_filename)//'/properties ;' // &
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'cp '//trim(ezfio_filename)//'/.version '//trim(ezfio_filename)//'/properties/.version ; ' // &
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'echo T > '//trim(ezfio_filename)//'/properties/e_loc' &
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)
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iunit = 13
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open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write')
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call ezfio_has_fci_energy_pt2(exists)
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if (exists) then
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call ezfio_get_fci_energy_pt2(e_ref)
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else
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call ezfio_has_fci_energy(exists)
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if (exists) then
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call ezfio_get_fci_energy(e_ref)
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else
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call ezfio_has_hartree_fock_energy(exists)
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if (exists) then
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call ezfio_get_hartree_fock_energy(e_ref)
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else
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e_ref = 0.d0
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endif
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endif
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endif
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write(iunit,*) e_ref
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close(iunit)
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end
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116
devel/qmcchem/truncate_wf_qmcchem.irp.f
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116
devel/qmcchem/truncate_wf_qmcchem.irp.f
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program truncate
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read_wf = .True.
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SOFT_TOUCH read_wf
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call run
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end
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subroutine run
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use bitmasks
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implicit none
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integer :: i,j,k, kk, nab, m, l
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double precision :: norm, E, hij, num, ci, cj
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integer, allocatable :: iorder(:)
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double precision , allocatable :: norm_sort(:)
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double precision :: e_0(N_states)
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PROVIDE mo_two_e_integrals_in_map H_apply_buffer_allocated
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nab = n_det_alpha_unique+n_det_beta_unique
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allocate ( norm_sort(0:nab), iorder(0:nab) )
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integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
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double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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double precision, allocatable :: u_0(:,:), v_0(:,:)
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allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det))
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allocate(u_0(N_det,N_states),v_0(N_det,N_states))
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norm_sort(0) = 0.d0
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iorder(0) = 0
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do i=1,n_det_alpha_unique
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norm_sort(i) = det_alpha_norm(i)
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iorder(i) = i
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enddo
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do i=1,n_det_beta_unique
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norm_sort(i+n_det_alpha_unique) = det_beta_norm(i)
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iorder(i+n_det_alpha_unique) = -i
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enddo
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call dsort(norm_sort(1),iorder(1),nab)
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PROVIDE psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns
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PROVIDE nuclear_repulsion
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print *, ''
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do j=0,nab
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i = iorder(j)
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if (i<0) then
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,n_det
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if (psi_bilinear_matrix_columns(k) == -i) then
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do l=1,N_states
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psi_bilinear_matrix_values(k,l) = 0.d0
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enddo
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endif
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enddo
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!$OMP END PARALLEL DO
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else
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,n_det
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if (psi_bilinear_matrix_rows(k) == i) then
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do l=1,N_states
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psi_bilinear_matrix_values(k,l) = 0.d0
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enddo
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endif
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enddo
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!$OMP END PARALLEL DO
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endif
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if (ci_threshold <= norm_sort(j)) then
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exit
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endif
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enddo
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m = 0
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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