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No more SVD in spindeterminants
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@ -36,7 +36,7 @@ Documentation
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integral of the AO basis <ik|jl> or (ij|kl)
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i(r1) j(r1) 1/r12 k(r2) l(r2)
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`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L490>`_
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`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L491>`_
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Needed to compute Schwartz inequalities
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`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L107>`_
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@ -53,48 +53,48 @@ Documentation
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`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L290>`_
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Compute AO 1/r12 integrals for all i and fixed j,k,l
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`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L653>`_
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`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L654>`_
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ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
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primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
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primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
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primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
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primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
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`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L515>`_
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`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L516>`_
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Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
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`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L851>`_
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`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L852>`_
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subroutine that returns the explicit polynom in term of the "t"
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variable of the following polynomw :
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I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
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`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L772>`_
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`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L773>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L914>`_
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`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L915>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1034>`_
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`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1035>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1088>`_
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`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1089>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L948>`_
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`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L949>`_
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recursive function involved in the bielectronic integral
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`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L807>`_
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`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L808>`_
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recursive function involved in the bielectronic integral
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`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1150>`_
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`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1151>`_
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recursive function involved in the bielectronic integral
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`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L698>`_
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`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L699>`_
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calculate the integral of the polynom ::
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I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
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between ( 0 ; 1)
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`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L837>`_
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`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L838>`_
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Returns the upper boundary of the degree of the polynomial involved in the
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bielctronic integral :
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Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
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@ -172,32 +172,32 @@ Documentation
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`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L42>`_
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Adds integrals to tha MO map according to some bitmask
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`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L464>`_
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`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L465>`_
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mo_bielec_integral_jj(i,j) = J_ij
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mo_bielec_integral_jj_exchange(i,j) = K_ij
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mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L466>`_
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`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L467>`_
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mo_bielec_integral_jj(i,j) = J_ij
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mo_bielec_integral_jj_exchange(i,j) = K_ij
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mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L326>`_
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`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L327>`_
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mo_bielec_integral_jj_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L465>`_
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`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L466>`_
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mo_bielec_integral_jj(i,j) = J_ij
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mo_bielec_integral_jj_exchange(i,j) = K_ij
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mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L325>`_
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`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L326>`_
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mo_bielec_integral_jj_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L324>`_
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`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L325>`_
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mo_bielec_integral_jj_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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@ -481,6 +481,7 @@ IRP_ENDIF COARRAY
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ao_bielec_integrals_in_map = .True.
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if (write_ao_integrals) then
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call dump_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin')
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call ezfio_set_bielec_integrals_disk_access_ao_integrals(.True.)
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endif
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END_PROVIDER
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@ -312,6 +312,7 @@ IRP_ENDIF
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if (write_mo_integrals) then
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call dump_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin')
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call ezfio_set_bielec_integrals_disk_access_mo_integrals(.True.)
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endif
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@ -337,52 +337,52 @@ subroutine write_spindeterminants
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call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows)
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call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns)
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integer :: n_svd_coefs
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double precision :: norm, f
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f = 1.d0/dble(N_states)
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norm = 1.d0
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do n_svd_coefs=1,N_det_alpha_unique
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do k=1,N_states
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norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
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enddo
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if (norm < 1.d-4) then
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exit
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endif
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enddo
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n_svd_coefs -= 1
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call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
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double precision, allocatable :: dtmp(:,:,:)
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allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
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do k=1,N_states
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do j=1,n_svd_coefs
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do i=1,N_det_alpha_unique
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dtmp(i,j,k) = psi_svd_alpha(i,j,k)
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enddo
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
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deallocate(dtmp)
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allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
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do k=1,N_states
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do j=1,n_svd_coefs
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do i=1,N_det_beta_unique
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dtmp(i,j,k) = psi_svd_beta(i,j,k)
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enddo
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
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deallocate(dtmp)
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allocate(dtmp(n_svd_coefs,N_states,1))
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do k=1,N_states
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do j=1,n_svd_coefs
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dtmp(j,k,1) = psi_svd_coefs(j,k)
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
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deallocate(dtmp)
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! integer :: n_svd_coefs
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! double precision :: norm, f
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! f = 1.d0/dble(N_states)
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! norm = 1.d0
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! do n_svd_coefs=1,N_det_alpha_unique
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! do k=1,N_states
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! norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
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! enddo
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! if (norm < 1.d-4) then
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! exit
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! endif
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! enddo
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! n_svd_coefs -= 1
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! call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
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!
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! double precision, allocatable :: dtmp(:,:,:)
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! allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
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! do k=1,N_states
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! do j=1,n_svd_coefs
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! do i=1,N_det_alpha_unique
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! dtmp(i,j,k) = psi_svd_alpha(i,j,k)
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! enddo
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! enddo
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! enddo
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! call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
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! deallocate(dtmp)
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!
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! allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
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! do k=1,N_states
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! do j=1,n_svd_coefs
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! do i=1,N_det_beta_unique
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! dtmp(i,j,k) = psi_svd_beta(i,j,k)
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! enddo
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! enddo
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! enddo
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! call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
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! deallocate(dtmp)
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!
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! allocate(dtmp(n_svd_coefs,N_states,1))
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! do k=1,N_states
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! do j=1,n_svd_coefs
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! dtmp(j,k,1) = psi_svd_coefs(j,k)
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! enddo
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! enddo
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! call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
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! deallocate(dtmp)
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end
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