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https://github.com/LCPQ/quantum_package
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Minor changes
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@ -14,6 +14,17 @@ subroutine run
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integer :: class(0:mo_tot_num,5)
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double precision :: occupation(mo_tot_num)
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write(*,'(A)') 'Energy of 1st determinant'
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write(*,'(A)') '========================='
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write(*,'(A)') ''
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write(*,*) 'Total', ref_bitmask_energy + nuclear_repulsion
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write(*,*) 'Mono-electronic', mono_elec_ref_bitmask_energy
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write(*,*) 'Kinetic', kinetic_ref_bitmask_energy
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write(*,*) 'Electron-nucleus', nucl_elec_ref_bitmask_energy
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write(*,*) 'Two-electron', bi_elec_ref_bitmask_energy
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write(*,'(A)') ''
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write(*,'(A)') ''
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write(*,'(A)') 'MO Occupation'
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write(*,'(A)') '============='
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write(*,'(A)') ''
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@ -59,7 +59,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
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ASSERT (LDB >= l_max)
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integer*4, allocatable :: a_array_ik(:)
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integer*2, allocatable :: a_array_j(:)
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integer*4, allocatable :: a_array_j(:)
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double precision, allocatable :: a_array_value(:)
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integer*8 :: new_size
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@ -70,8 +70,9 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
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integer :: ipass, npass
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integer*8 :: tempspace
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tempspace = (new_size * 14_8) / (1024_8 * 1024_8)
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tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
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npass = min(l_end-l_start,1 + tempspace / 2048) ! 2 GiB of scratch space
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npass = 1
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l_block = (l_end-l_start)/npass
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ipass = 0
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@ -88,7 +89,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
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l_pointer(l) = ii
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!$OMP END SINGLE
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do j=j_start,j_end
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!$OMP DO SCHEDULE(static,1)
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!$OMP DO SCHEDULE(static,16)
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do k=k_start,k_end
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do i=i_start,k
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ik = (i-i_start+1) + ishft( (k-k_start)*(k-k_start+1), -1 )
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@ -139,12 +140,12 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
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! END INPUT DATA
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!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value, &
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!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value,&
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!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
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!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start_block,l_end_block,&
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!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
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!$OMP map_c,matrix_B,l_pointer) &
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!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, &
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!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
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!$OMP map_c,matrix_B,l_pointer) &
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!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, &
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!$OMP a,b,c,d,tmp,T2d,V2d,ii)
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allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
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allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
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@ -171,7 +172,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
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T2d(:,j) = 0.d0
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!DIR$ IVDEP
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do while (j == a_array_j(ii))
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T2d(a_array_ik(ii),j) = transfer(a_array_value(ii), 1.d0)
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T2d(a_array_ik(ii),j) = a_array_value(ii)
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ii = ii + 1_8
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enddo
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enddo
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@ -3,10 +3,10 @@
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LIST="
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convert.bats
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hf.bats
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pseudo.bats
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fci.bats
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cassd.bats
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mrcepa0.bats
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pseudo.bats
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"
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#foboci.bats
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