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https://github.com/LCPQ/quantum_package
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Merge eos:quantum_package
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e7b61d6f7b
@ -21,6 +21,6 @@ program qmcpack
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enddo
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call save_mos
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call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
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call system('$QP_ROOT/src/qmcpack/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))
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call system('$QP_ROOT/src/QMC/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))
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end
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@ -1,4 +1,10 @@
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program e_curve
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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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@ -6,9 +12,6 @@ program e_curve
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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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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 mo_bielec_integrals_in_map H_apply_buffer_allocated
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@ -21,8 +24,6 @@ program e_curve
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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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read(*,*) ci_threshold
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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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@ -100,7 +101,7 @@ program e_curve
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print *, 'Energy', E
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exit
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enddo
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call wf_of_psi_bilinear_matrix()
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call wf_of_psi_bilinear_matrix(.True.)
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call save_wavefunction
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deallocate (iorder, norm_sort)
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@ -1503,14 +1503,16 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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d = 0
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degree_alpha = 0
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degree_beta = 0
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!DIR$ LOOP COUNT MIN(4)
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do m=1,Nint
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d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
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+ popcnt(xor( key1(m,2,i), key2(m,2)))
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key_tmp(m,1) = xor(key1(m,1,i),key2(m,1))
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key_tmp(m,2) = xor(key1(m,2,i),key2(m,2))
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degree_alpha = popcnt(key_tmp(m,1))
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degree_beta = popcnt(key_tmp(m,2))
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degree_alpha += popcnt(key_tmp(m,1))
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degree_beta += popcnt(key_tmp(m,2))
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enddo
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if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin
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degree(l) = ishft(d,-1)
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@ -1661,12 +1663,13 @@ subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degre
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do i=1,sze
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d = 0
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exchange_1 = 0
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exchange_2 = 0
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!DIR$ LOOP COUNT MIN(4)
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do m=1,Nint
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d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
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+ popcnt(xor( key1(m,2,i), key2(m,2)))
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exchange_1 = popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2))))
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exchange_2 = popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2))))
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exchange_1 += popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2))))
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exchange_2 += popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2))))
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enddo
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if (d > 4)cycle
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if (d ==4)then
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@ -2225,7 +2228,7 @@ subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
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degree = sum(popcnt(xorvec(1:4)))
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case default
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do l=1,N_int
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do l=1,Nint
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xorvec(l) = xor( key1(l), key2(l))
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enddo
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degree = sum(popcnt(xorvec(1:Nint)))
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@ -1217,7 +1217,6 @@ subroutine wf_of_psi_bilinear_matrix(truncate)
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integer :: idx
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integer, external :: get_index_in_psi_det_sorted_bit
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double precision :: norm(N_states)
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PROVIDE psi_bilinear_matrix
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do k=1,N_det
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i = psi_bilinear_matrix_rows(k)
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