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https://github.com/LCPQ/quantum_package
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Removed lck
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249325b911
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@ -248,13 +248,13 @@ class H_apply(object):
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"""
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self.data["deinit_thread"] = """
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!$ call omp_set_lock(lck)
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!$OMP CRITICAL
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do k=1,N_st
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sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k)
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sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k)
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sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k)
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enddo
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!$ call omp_unset_lock(lck)
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!$OMP END CRITICAL
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deallocate (e_2_pert_buffer, coef_pert_buffer)
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"""
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self.data["size_max"] = "8192"
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@ -356,12 +356,12 @@ class H_apply(object):
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self.data["skip"] = """
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if (i_generator < size_select_max) then
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if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
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!$ call omp_set_lock(lck)
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!$OMP CRITICAL
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do k=1,N_st
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norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
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pt2_old(k) = 0.d0
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enddo
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!$ call omp_unset_lock(lck)
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!$OMP END CRITICAL
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cycle
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endif
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select_max(i_generator) = 0.d0
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@ -167,12 +167,6 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
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double precision :: diag_H_mat_elem
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integer :: iproc
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integer :: jtest_vvvv
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integer(omp_lock_kind), save :: lck
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integer, save :: ifirst=0
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if (ifirst == 0) then
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!$ call omp_init_lock(lck)
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ifirst=1
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endif
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logical :: check_double_excitation
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logical :: is_a_1h1p
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@ -418,8 +412,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
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integer, allocatable :: ia_ja_pairs(:,:,:)
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logical, allocatable :: array_pairs(:,:)
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double precision :: diag_H_mat_elem
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integer(omp_lock_kind), save :: lck
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integer, save :: ifirst=0
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integer :: iproc
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integer(bit_kind) :: key_mask(N_int, 2)
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@ -430,11 +422,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
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logical :: is_a_1p
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logical :: is_a_2p
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if (ifirst == 0) then
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ifirst=1
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!$ call omp_init_lock(lck)
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endif
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do k=1,N_int
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key_mask(k,1) = 0_bit_kind
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key_mask(k,2) = 0_bit_kind
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@ -11,7 +11,6 @@ subroutine $subroutine($params_main)
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integer :: i_generator, nmax
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double precision :: wall_0, wall_1
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integer(omp_lock_kind) :: lck
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer :: ispin, k
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integer :: iproc
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@ -23,8 +22,6 @@ subroutine $subroutine($params_main)
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nmax = mod( N_det_generators,nproc )
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!$ call omp_init_lock(lck)
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call wall_time(wall_0)
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iproc = 0
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@ -129,19 +126,18 @@ subroutine $subroutine($params_main)
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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fock_diag_tmp, i_generator, iproc $params_post)
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endif
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!$ call omp_set_lock(lck)
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!$OMP CRITICAL
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call wall_time(wall_1)
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$printout_always
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if (wall_1 - wall_0 > 2.d0) then
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$printout_now
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wall_0 = wall_1
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endif
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!$ call omp_unset_lock(lck)
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!$OMP END CRITICAL
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enddo
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!$OMP END DO
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deallocate( mask, fock_diag_tmp )
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!$OMP END PARALLEL
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!$ call omp_destroy_lock(lck)
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$copy_buffer
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$generate_psi_guess
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@ -13,7 +13,6 @@ subroutine $subroutine($params_main)
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integer :: i
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integer :: i_generator
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double precision :: wall_0, wall_1
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integer(omp_lock_kind) :: lck
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer :: ispin, k
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integer :: rc
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@ -301,11 +301,13 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
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print*,''
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print*,'nstates = ',nstates
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allocate(s2(nstates,nstates),overlap(nstates,nstates))
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!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
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!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) SCHEDULE(dynamic) &
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!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
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do i = 1, nstates
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do j = i+1, nstates
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if (i == j) then
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do j = 1, nstates
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if (i < j) then
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cycle
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else if (i == j) then
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overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
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else
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overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
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@ -321,11 +323,13 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
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call ortho_lowdin(overlap,size(overlap,1),nstates,psi_coefs_inout,size(psi_coefs_inout,1),n)
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print*,'passed ortho'
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!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
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!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) SCHEDULE(dynamic) &
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!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
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do i = 1, nstates
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do j = i+1, nstates
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if (i == j) then
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do j = 1, nstates
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if (i < j) then
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cycle
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else if (i == j) then
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overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
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else
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overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
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