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https://github.com/LCPQ/quantum_package
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@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FCFLAGS : -O2 -xHost -ip -ftz
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FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz
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# Debugging flags
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#################
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@ -50,9 +50,8 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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# -xSSE2 : Valgrind needs a very simple x86 executable
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#
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[DEBUG]
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FC : -g -traceback -fpe0
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FCFLAGS : -xSSE2 -C
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IRPF90_FLAGS : --openmp
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FC : -g -traceback
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FCFLAGS : -xSSE2 -C -fpe0
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# OpenMP flags
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#################
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@ -8,3 +8,15 @@ type: double precision
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doc: Calculated FCI energy + PT2
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interface: ezfio
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[threshold_generators_pt2]
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type: Threshold
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doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 0.999
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[threshold_selectors_pt2]
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type: Threshold
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doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 1.
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@ -90,8 +90,9 @@ program full_ci
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call diagonalize_CI
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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threshold_generators = threshold_generators_pt2
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threshold_selectors = threshold_selectors_pt2
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SOFT_TOUCH threshold_generators threshold_selectors
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call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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@ -73,6 +73,10 @@ program full_ci
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call diagonalize_CI
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_generators = threshold_generators_pt2
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threshold_selectors = threshold_selectors_pt2
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SOFT_TOUCH threshold_generators threshold_selectors
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! print*,'The thres'
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call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
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@ -270,7 +270,7 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: get_mo_bielec_integral_schwartz
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double precision :: get_mo_bielec_integral
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integer :: m,n,p,q
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integer :: i,j,k
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integer :: occ(Nint*bit_kind_size,2)
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@ -291,31 +291,31 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha, mono beta
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hij = phase*get_mo_bielec_integral_schwartz( &
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hij = phase*get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map)
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else if (exc(0,1,1) == 2) then
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! Double alpha
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hij = phase*(get_mo_bielec_integral_schwartz( &
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map) - &
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get_mo_bielec_integral_schwartz( &
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get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map) )
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else if (exc(0,1,2) == 2) then
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! Double beta
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hij = phase*(get_mo_bielec_integral_schwartz( &
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(1,2,2), &
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exc(2,2,2) ,mo_integrals_map) - &
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get_mo_bielec_integral_schwartz( &
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get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(2,2,2), &
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@ -333,15 +333,15 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
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do k = 1, n_occ_ab(1)
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i = occ(k,1)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
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mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
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miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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do k = 1, n_occ_ab(2)
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i = occ(k,2)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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@ -360,15 +360,15 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
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do k = 1, n_occ_ab(2)
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i = occ(k,2)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
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mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
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miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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do k = 1, n_occ_ab(1)
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i = occ(k,1)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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@ -494,7 +494,7 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: get_mo_bielec_integral_schwartz
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double precision :: get_mo_bielec_integral
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integer :: m,n,p,q
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integer :: i,j,k
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integer :: occ(Nint*bit_kind_size,2)
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@ -518,7 +518,7 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
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if(exc(1,1,1) == exc(1,2,2) .and. exc(1,2,1) == exc(1,1,2))then
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hij = 0.d0
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else
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hij = phase*get_mo_bielec_integral_schwartz( &
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hij = phase*get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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@ -526,14 +526,14 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
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endif
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else if (exc(0,1,1) == 2) then
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! Double alpha
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hij = phase*get_mo_bielec_integral_schwartz( &
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hij = phase*get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map)
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else if (exc(0,1,2) == 2) then
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! Double beta
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hij = phase*get_mo_bielec_integral_schwartz( &
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hij = phase*get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(1,2,2), &
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@ -551,14 +551,14 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
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do k = 1, n_occ_ab(1)
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i = occ(k,1)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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do k = 1, n_occ_ab(2)
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i = occ(k,2)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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@ -577,14 +577,14 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
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do k = 1, n_occ_ab(2)
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i = occ(k,2)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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do k = 1, n_occ_ab(1)
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i = occ(k,1)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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@ -51,7 +51,7 @@
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double precision :: accu_coulomb,accu_exchange(2)
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double precision :: na,nb,ntot
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double precision :: coulomb, exchange
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double precision :: get_mo_bielec_integral_schwartz
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double precision :: get_mo_bielec_integral
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integer :: j_act_orb,k_act_orb,i_inact_core_orb
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integer :: i_state
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@ -75,8 +75,8 @@
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na = one_body_dm_mo_alpha(j_act_orb,k_act_orb,i_state)
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nb = one_body_dm_mo_beta(j_act_orb,k_act_orb,i_state)
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ntot = na + nb
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coulomb = get_mo_bielec_integral_schwartz(j_act_orb,i_inact_core_orb,k_act_orb,i_inact_core_orb,mo_integrals_map)
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exchange = get_mo_bielec_integral_schwartz(j_act_orb,k_act_orb,i_inact_core_orb,i_inact_core_orb,mo_integrals_map)
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coulomb = get_mo_bielec_integral(j_act_orb,i_inact_core_orb,k_act_orb,i_inact_core_orb,mo_integrals_map)
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exchange = get_mo_bielec_integral(j_act_orb,k_act_orb,i_inact_core_orb,i_inact_core_orb,mo_integrals_map)
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accu_coulomb += 2.d0 * ntot * coulomb
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accu_exchange(1) += 2.d0 * na * exchange
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accu_exchange(2) += 2.d0 * nb * exchange
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@ -97,7 +97,7 @@
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double precision :: accu_coulomb,accu_exchange(2)
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double precision :: na,nb,ntot
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double precision :: coulomb, exchange
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double precision :: get_mo_bielec_integral_schwartz
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double precision :: get_mo_bielec_integral
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integer :: j_act_orb,i_virt_orb,k_act_orb
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integer :: i_state
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! TODO : inverse loop of i_state
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@ -122,8 +122,8 @@
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na = one_body_dm_mo_alpha(j_act_orb,k_act_orb,i_state)
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nb = one_body_dm_mo_beta(j_act_orb,k_act_orb,i_state)
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ntot = na + nb
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coulomb = get_mo_bielec_integral_schwartz(j_act_orb,i_virt_orb,k_act_orb,i_virt_orb,mo_integrals_map)
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exchange = get_mo_bielec_integral_schwartz(j_act_orb,k_act_orb,i_virt_orb,i_virt_orb,mo_integrals_map)
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coulomb = get_mo_bielec_integral(j_act_orb,i_virt_orb,k_act_orb,i_virt_orb,mo_integrals_map)
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exchange = get_mo_bielec_integral(j_act_orb,k_act_orb,i_virt_orb,i_virt_orb,mo_integrals_map)
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accu_coulomb += 2.d0 * ntot * coulomb
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accu_exchange(1) += 2.d0 * na * exchange
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accu_exchange(2) += 2.d0 * nb * exchange
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@ -15,7 +15,7 @@ subroutine give_2h1p_contrib(matrix_2h1p)
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integer(bit_kind) :: det_tmp(N_int,2)
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integer :: exc(0:2,2,2)
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integer :: accu_elec
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double precision :: get_mo_bielec_integral_schwartz
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double precision :: get_mo_bielec_integral
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double precision :: active_int(n_act_orb,2)
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double precision :: hij,phase
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!matrix_2h1p = 0.d0
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@ -34,8 +34,8 @@ subroutine give_2h1p_contrib(matrix_2h1p)
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! take all the integral you will need for i,j,r fixed
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do a = 1, n_act_orb
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aorb = list_act(a)
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active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
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active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
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active_int(a,1) = get_mo_bielec_integral(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
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active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
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enddo
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integer :: degree(N_det)
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@ -209,7 +209,7 @@ subroutine give_1h2p_contrib(matrix_1h2p)
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integer(bit_kind) :: det_tmp(N_int,2)
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integer :: exc(0:2,2,2)
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integer :: accu_elec
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double precision :: get_mo_bielec_integral_schwartz
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double precision :: get_mo_bielec_integral
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double precision :: active_int(n_act_orb,2)
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double precision :: hij,phase
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!matrix_1h2p = 0.d0
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@ -228,8 +228,8 @@ subroutine give_1h2p_contrib(matrix_1h2p)
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! take all the integral you will need for i,j,r fixed
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do a = 1, n_act_orb
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aorb = list_act(a)
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active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
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active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
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active_int(a,1) = get_mo_bielec_integral(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
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active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
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enddo
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integer :: degree(N_det)
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@ -406,7 +406,7 @@ subroutine give_1h1p_contrib(matrix_1h1p)
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integer(bit_kind) :: det_tmp(N_int,2)
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integer :: exc(0:2,2,2)
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integer :: accu_elec
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double precision :: get_mo_bielec_integral_schwartz
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double precision :: get_mo_bielec_integral
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double precision :: active_int(n_act_orb,2)
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double precision :: hij,phase
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integer :: degree(N_det)
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@ -474,10 +474,10 @@ subroutine give_1h1p_contrib(matrix_1h1p)
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endif
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call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int)
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if(ispin == jspin )then
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hij = -get_mo_bielec_integral_schwartz(iorb,aorb,rorb,borb,mo_integrals_map) &
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+ get_mo_bielec_integral_schwartz(iorb,aorb,borb,rorb,mo_integrals_map)
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hij = -get_mo_bielec_integral(iorb,aorb,rorb,borb,mo_integrals_map) &
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+ get_mo_bielec_integral(iorb,aorb,borb,rorb,mo_integrals_map)
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else
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hij = get_mo_bielec_integral_schwartz(iorb,borb,rorb,aorb,mo_integrals_map)
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hij = get_mo_bielec_integral(iorb,borb,rorb,aorb,mo_integrals_map)
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endif
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hij = hij * phase
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double precision :: hij_test
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@ -530,7 +530,7 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p)
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double precision :: hij_det_pert(n_inact_orb,n_virt_orb,2,N_states)
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integer :: exc(0:2,2,2)
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integer :: accu_elec
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double precision :: get_mo_bielec_integral_schwartz
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double precision :: get_mo_bielec_integral
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double precision :: active_int(n_act_orb,2)
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double precision :: hij,phase
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integer :: degree(N_det)
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@ -690,7 +690,7 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p)
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double precision :: hij_det_pert(n_act_orb,n_virt_orb,2)
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integer :: exc(0:2,2,2)
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integer :: accu_elec
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||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: hij,phase
|
||||
integer :: degree(N_det)
|
||||
integer :: idx(0:N_det)
|
||||
@ -832,7 +832,7 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p)
|
||||
integer(bit_kind) :: det_tmp(N_int,2)
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: accu_elec
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: active_int(n_act_orb,2)
|
||||
double precision :: hij,phase
|
||||
integer :: degree(N_det)
|
||||
|
@ -16,7 +16,7 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
|
||||
integer(bit_kind) :: det_tmp_j(N_int,2)
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: accu_elec
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: active_int(n_act_orb,2)
|
||||
double precision :: hij,phase
|
||||
integer :: index_orb_act_mono(N_det,6)
|
||||
@ -36,8 +36,8 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
|
||||
! take all the integral you will need for i,j,r fixed
|
||||
do a = 1, n_act_orb
|
||||
aorb = list_act(a)
|
||||
active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
|
||||
active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
|
||||
active_int(a,1) = get_mo_bielec_integral(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
|
||||
active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
|
||||
perturb_dets_phase(a,1,1) = -1000.d0
|
||||
perturb_dets_phase(a,1,2) = -1000.d0
|
||||
perturb_dets_phase(a,2,2) = -1000.d0
|
||||
@ -375,7 +375,7 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
|
||||
integer(bit_kind) :: det_tmp_j(N_int,2)
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: accu_elec
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: active_int(n_act_orb,2)
|
||||
double precision :: hij,phase
|
||||
double precision :: accu_contrib
|
||||
@ -410,8 +410,8 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
|
||||
! take all the integral you will need for i,j,r fixed
|
||||
do a = 1, n_act_orb
|
||||
aorb = list_act(a)
|
||||
active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
|
||||
active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
|
||||
active_int(a,1) = get_mo_bielec_integral(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
|
||||
active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
|
||||
perturb_dets_phase(a,1,1) = -1000.d0
|
||||
perturb_dets_phase(a,1,2) = -1000.d0
|
||||
perturb_dets_phase(a,2,2) = -1000.d0
|
||||
|
@ -18,7 +18,7 @@ subroutine give_1h2p_new(matrix_1h2p)
|
||||
integer(bit_kind) :: det_tmp_j(N_int,2)
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: accu_elec
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: active_int(n_act_orb,2)
|
||||
double precision :: hij,phase
|
||||
double precision :: accu_contrib(N_states)
|
||||
@ -63,8 +63,8 @@ subroutine give_1h2p_new(matrix_1h2p)
|
||||
! take all the integral you will need for i,j,r fixed
|
||||
do a = 1, n_act_orb
|
||||
aorb = list_act(a)
|
||||
active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
|
||||
active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
|
||||
active_int(a,1) = get_mo_bielec_integral(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
|
||||
active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
|
||||
perturb_dets_phase(a,1,1) = -1000.d0
|
||||
perturb_dets_phase(a,1,2) = -1000.d0
|
||||
perturb_dets_phase(a,2,2) = -1000.d0
|
||||
@ -495,7 +495,7 @@ subroutine give_2h1p_new(matrix_2h1p)
|
||||
integer(bit_kind) :: det_tmp(N_int,2)
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: accu_elec
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: active_int(n_act_orb,2)
|
||||
double precision :: hij,phase
|
||||
integer :: i_hole,i_part
|
||||
@ -531,8 +531,8 @@ subroutine give_2h1p_new(matrix_2h1p)
|
||||
! take all the integral you will need for i,j,r fixed
|
||||
do a = 1, n_act_orb
|
||||
aorb = list_act(a)
|
||||
active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
|
||||
active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
|
||||
active_int(a,1) = get_mo_bielec_integral(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
|
||||
active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
|
||||
perturb_dets_phase(a,1,1) = -1000.d0
|
||||
perturb_dets_phase(a,1,2) = -1000.d0
|
||||
perturb_dets_phase(a,2,2) = -1000.d0
|
||||
|
@ -17,7 +17,7 @@ subroutine give_2p_new(matrix_2p)
|
||||
integer(bit_kind) :: det_tmp_j(N_int,2)
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: accu_elec
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: active_int(n_act_orb,n_act_orb,2)
|
||||
double precision :: hij,phase
|
||||
double precision :: accu_contrib(N_states)
|
||||
@ -62,8 +62,8 @@ subroutine give_2p_new(matrix_2p)
|
||||
aorb = list_act(a)
|
||||
do b = 1, n_act_orb
|
||||
borb = list_act(b)
|
||||
active_int(a,b,1) = get_mo_bielec_integral_schwartz(aorb,borb,rorb,vorb,mo_integrals_map) ! direct ( a--> r | b--> v )
|
||||
active_int(a,b,2) = get_mo_bielec_integral_schwartz(aorb,borb,vorb,rorb,mo_integrals_map) ! exchange ( b--> r | a--> v )
|
||||
active_int(a,b,1) = get_mo_bielec_integral(aorb,borb,rorb,vorb,mo_integrals_map) ! direct ( a--> r | b--> v )
|
||||
active_int(a,b,2) = get_mo_bielec_integral(aorb,borb,vorb,rorb,mo_integrals_map) ! exchange ( b--> r | a--> v )
|
||||
perturb_dets_phase(a,b,1,1) = -1000.d0
|
||||
perturb_dets_phase(a,b,1,2) = -1000.d0
|
||||
perturb_dets_phase(a,b,2,2) = -1000.d0
|
||||
|
@ -17,3 +17,4 @@ doc: The selection process stops when the energy ratio variational/(variational+
|
||||
is equal to var_pt2_ratio
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.75
|
||||
|
||||
|
@ -9,3 +9,4 @@ type: double precision
|
||||
doc: threshold for the values of the alpha/beta two body dm evaluation
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.000001
|
||||
|
||||
|
@ -151,7 +151,7 @@ subroutine print_hcc
|
||||
integer :: i,j
|
||||
print*,'Z AU GAUSS MHZ cm^-1'
|
||||
do i = 1, nucl_num
|
||||
write(*,'(I2,X,F3.1,X,4(F16.6,X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i)
|
||||
write(*,'(I2,X,F4.1,X,4(F16.6,X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
@ -20,8 +20,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
|
||||
norm = norm + psi_average_norm_contrib_sorted(i)
|
||||
|
||||
if (norm > threshold_selectors) then
|
||||
! N_det_selectors = i-1
|
||||
N_det_selectors = i
|
||||
N_det_selectors = i-1
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
@ -1,7 +1,8 @@
|
||||
use bitmasks
|
||||
integer function number_of_holes(key_in)
|
||||
use bitmasks
|
||||
! function that returns the number of holes in the inact space
|
||||
BEGIN_DOC
|
||||
! Function that returns the number of holes in the inact space
|
||||
END_DOC
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: i
|
||||
@ -104,8 +105,9 @@ end
|
||||
|
||||
|
||||
integer function number_of_particles(key_in)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! function that returns the number of particles in the virtual space
|
||||
END_DOC
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: i
|
||||
@ -208,12 +210,13 @@ use bitmasks
|
||||
end
|
||||
|
||||
logical function is_a_two_holes_two_particles(key_in)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! logical function that returns True if the determinant 'key_in'
|
||||
! belongs to the 2h-2p excitation class of the DDCI space
|
||||
! this is calculated using the CAS_bitmask that defines the active
|
||||
! orbital space, the inact_bitmasl that defines the inactive oribital space
|
||||
! and the virt_bitmask that defines the virtual orbital space
|
||||
END_DOC
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: i,i_diff
|
||||
@ -403,8 +406,9 @@ use bitmasks
|
||||
|
||||
|
||||
integer function number_of_holes_verbose(key_in)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! function that returns the number of holes in the inact space
|
||||
END_DOC
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: i
|
||||
@ -432,7 +436,9 @@ end
|
||||
|
||||
|
||||
integer function number_of_particles_verbose(key_in)
|
||||
BEGIN_DOC
|
||||
! function that returns the number of particles in the inact space
|
||||
END_DOC
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: i
|
||||
@ -458,7 +464,6 @@ integer function number_of_particles_verbose(key_in)
|
||||
end
|
||||
|
||||
logical function is_a_1h1p(key_in)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: number_of_particles, number_of_holes
|
||||
@ -470,7 +475,6 @@ use bitmasks
|
||||
end
|
||||
|
||||
logical function is_a_1h2p(key_in)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: number_of_particles, number_of_holes
|
||||
@ -482,7 +486,6 @@ use bitmasks
|
||||
end
|
||||
|
||||
logical function is_a_2h1p(key_in)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: number_of_particles, number_of_holes
|
||||
@ -494,7 +497,6 @@ use bitmasks
|
||||
end
|
||||
|
||||
logical function is_a_1h(key_in)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: number_of_particles, number_of_holes
|
||||
@ -506,7 +508,6 @@ use bitmasks
|
||||
end
|
||||
|
||||
logical function is_a_1p(key_in)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: number_of_particles, number_of_holes
|
||||
@ -518,7 +519,6 @@ use bitmasks
|
||||
end
|
||||
|
||||
logical function is_a_2p(key_in)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: number_of_particles, number_of_holes
|
||||
@ -530,7 +530,6 @@ use bitmasks
|
||||
end
|
||||
|
||||
logical function is_a_2h(key_in)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: number_of_particles, number_of_holes
|
||||
@ -542,7 +541,6 @@ use bitmasks
|
||||
end
|
||||
|
||||
logical function is_i_in_virtual(i)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer,intent(in) :: i
|
||||
integer(bit_kind) :: key(N_int)
|
||||
|
@ -127,13 +127,13 @@ default: 0.
|
||||
|
||||
[store_full_H_mat]
|
||||
type: logical
|
||||
doc: If True, the Davidson diagonalization is performed by storring the full H matrix up to n_det_max_stored. Be carefull, it can cost a lot of memory but can also save a lot of CPU time
|
||||
doc: If True, the Davidson diagonalization is performed by storing the full H matrix up to n_det_max_stored. Be careful, it can cost a lot of memory but can also save a lot of CPU time
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[n_det_max_stored]
|
||||
type: Det_number_max
|
||||
doc: Maximum number of determinants for which the full H matrix is stored. Be carefull, the memory requested scales as 10*n_det_max_stored**2. For instance, 90000 determinants represent a matrix of size 60 Gb.
|
||||
doc: Maximum number of determinants for which the full H matrix is stored. Be careful, the memory requested scales as 10*n_det_max_stored**2. For instance, 90000 determinants represent a matrix of size 60 Gb.
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 90000
|
||||
|
||||
|
@ -1 +1 @@
|
||||
Integrals_Monoelec Integrals_Bielec Hartree_Fock
|
||||
Integrals_Monoelec Integrals_Bielec
|
||||
|
@ -77,14 +77,10 @@ END_PROVIDER
|
||||
|
||||
if (diag_algorithm == "Davidson") then
|
||||
|
||||
print*, '------------- In Davidson '
|
||||
call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, &
|
||||
size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_determinants)
|
||||
print*, '------------- Out Davidson '
|
||||
do j=1,N_states_diag
|
||||
print*, '------------- In S^2'
|
||||
call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),CI_eigenvectors_s2(j))
|
||||
print*, '------------- Out S^2'
|
||||
enddo
|
||||
|
||||
|
||||
@ -103,7 +99,6 @@ END_PROVIDER
|
||||
do j=1,N_det
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
|
||||
s2_eigvalues(j) = s2
|
||||
print*, 's2 in lapack',s2
|
||||
print*, eigenvalues(j) + nuclear_repulsion
|
||||
! Select at least n_states states with S^2 values closed to "expected_s2"
|
||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||
@ -219,12 +214,6 @@ END_PROVIDER
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
|
||||
enddo
|
||||
! call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
|
||||
! print*,'e = ',CI_electronic_energy(j)
|
||||
! print*,'<e> = ',e_0
|
||||
! call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),s2)
|
||||
! print*,'s^2 = ',CI_eigenvectors_s2(j)
|
||||
! print*,'<s^2>= ',s2
|
||||
enddo
|
||||
deallocate(e_array,iorder)
|
||||
|
||||
@ -269,7 +258,6 @@ END_PROVIDER
|
||||
endif
|
||||
deallocate(s2_eigvalues)
|
||||
endif
|
||||
print*, 'out provider'
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -443,7 +443,7 @@ subroutine i_H_j_new(key_i,key_j,Nint,hij)
|
||||
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: degree
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
integer :: m,n,p,q
|
||||
integer :: i,j,k
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
@ -469,31 +469,31 @@ subroutine i_H_j_new(key_i,key_j,Nint,hij)
|
||||
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha, mono beta
|
||||
hij = phase*get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(1,1,2), &
|
||||
exc(1,2,1), &
|
||||
exc(1,2,2) ,mo_integrals_map)
|
||||
else if (exc(0,1,1) == 2) then
|
||||
! Double alpha
|
||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(1,2,1), &
|
||||
exc(2,2,1) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral_schwartz( &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(2,2,1), &
|
||||
exc(1,2,1) ,mo_integrals_map) )
|
||||
else if (exc(0,1,2) == 2) then
|
||||
! Double beta
|
||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(1,2,2), &
|
||||
exc(2,2,2) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral_schwartz( &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(2,2,2), &
|
||||
@ -512,15 +512,15 @@ subroutine i_H_j_new(key_i,key_j,Nint,hij)
|
||||
do k = 1, elec_alpha_num
|
||||
i = occ(k,1)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
do k = 1, elec_beta_num
|
||||
i = occ(k,2)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
@ -541,15 +541,15 @@ subroutine i_H_j_new(key_i,key_j,Nint,hij)
|
||||
do k = 1, elec_beta_num
|
||||
i = occ(k,2)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
do k = 1, elec_alpha_num
|
||||
i = occ(k,1)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
@ -583,7 +583,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
||||
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: degree
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
integer :: m,n,p,q
|
||||
integer :: i,j,k
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
@ -614,7 +614,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
||||
else if (exc(1,2,1) ==exc(1,1,2))then
|
||||
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
||||
else
|
||||
hij = phase*get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(1,1,2), &
|
||||
exc(1,2,1), &
|
||||
@ -622,24 +622,24 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
||||
endif
|
||||
else if (exc(0,1,1) == 2) then
|
||||
! Double alpha
|
||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(1,2,1), &
|
||||
exc(2,2,1) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral_schwartz( &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(2,2,1), &
|
||||
exc(1,2,1) ,mo_integrals_map) )
|
||||
else if (exc(0,1,2) == 2) then
|
||||
! Double beta
|
||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(1,2,2), &
|
||||
exc(2,2,2) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral_schwartz( &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(2,2,2), &
|
||||
@ -658,15 +658,15 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
||||
! do k = 1, elec_alpha_num
|
||||
! i = occ(k,1)
|
||||
! if (.not.has_mipi(i)) then
|
||||
! mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
! miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
||||
! mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
! miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
! has_mipi(i) = .True.
|
||||
! endif
|
||||
! enddo
|
||||
! do k = 1, elec_beta_num
|
||||
! i = occ(k,2)
|
||||
! if (.not.has_mipi(i)) then
|
||||
! mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
! mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
! has_mipi(i) = .True.
|
||||
! endif
|
||||
! enddo
|
||||
@ -687,15 +687,15 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
||||
! do k = 1, elec_beta_num
|
||||
! i = occ(k,2)
|
||||
! if (.not.has_mipi(i)) then
|
||||
! mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
! miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
||||
! mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
! miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
! has_mipi(i) = .True.
|
||||
! endif
|
||||
! enddo
|
||||
! do k = 1, elec_alpha_num
|
||||
! i = occ(k,1)
|
||||
! if (.not.has_mipi(i)) then
|
||||
! mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
! mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
! has_mipi(i) = .True.
|
||||
! endif
|
||||
! enddo
|
||||
@ -731,7 +731,7 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
|
||||
|
||||
integer,intent(out) :: exc(0:2,2,2)
|
||||
integer,intent(out) :: degree
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
integer :: m,n,p,q
|
||||
integer :: i,j,k
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
@ -756,31 +756,31 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
|
||||
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha, mono beta
|
||||
hij = phase*get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(1,1,2), &
|
||||
exc(1,2,1), &
|
||||
exc(1,2,2) ,mo_integrals_map)
|
||||
else if (exc(0,1,1) == 2) then
|
||||
! Double alpha
|
||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(1,2,1), &
|
||||
exc(2,2,1) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral_schwartz( &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(2,2,1), &
|
||||
exc(1,2,1) ,mo_integrals_map) )
|
||||
else if (exc(0,1,2) == 2) then
|
||||
! Double beta
|
||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(1,2,2), &
|
||||
exc(2,2,2) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral_schwartz( &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(2,2,2), &
|
||||
@ -798,15 +798,15 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
|
||||
do k = 1, elec_alpha_num
|
||||
i = occ(k,1)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
do k = 1, elec_beta_num
|
||||
i = occ(k,2)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
@ -825,15 +825,15 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
|
||||
do k = 1, elec_beta_num
|
||||
i = occ(k,2)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
do k = 1, elec_alpha_num
|
||||
i = occ(k,1)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
@ -867,7 +867,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
||||
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: degree
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
integer :: m,n,p,q
|
||||
integer :: i,j,k
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
@ -894,7 +894,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
||||
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha, mono beta
|
||||
hij = phase*get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(1,1,2), &
|
||||
exc(1,2,1), &
|
||||
@ -904,22 +904,22 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
||||
else if (exc(0,1,1) == 2) then
|
||||
! Double alpha
|
||||
print*,'phase hij = ',phase
|
||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(1,2,1), &
|
||||
exc(2,2,1) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral_schwartz( &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(2,2,1), &
|
||||
exc(1,2,1) ,mo_integrals_map) )
|
||||
print*,get_mo_bielec_integral_schwartz( &
|
||||
print*,get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(1,2,1), &
|
||||
exc(2,2,1) ,mo_integrals_map)
|
||||
print*,get_mo_bielec_integral_schwartz( &
|
||||
print*,get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(2,2,1), &
|
||||
@ -928,23 +928,23 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
||||
else if (exc(0,1,2) == 2) then
|
||||
! Double beta
|
||||
print*,'phase hij = ',phase
|
||||
print*, get_mo_bielec_integral_schwartz( &
|
||||
print*, get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(1,2,2), &
|
||||
exc(2,2,2) ,mo_integrals_map )
|
||||
print*, get_mo_bielec_integral_schwartz( &
|
||||
print*, get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(2,2,2), &
|
||||
exc(1,2,2) ,mo_integrals_map)
|
||||
|
||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(1,2,2), &
|
||||
exc(2,2,2) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral_schwartz( &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(2,2,2), &
|
||||
@ -962,15 +962,15 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
||||
do k = 1, elec_alpha_num
|
||||
i = occ(k,1)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
do k = 1, elec_beta_num
|
||||
i = occ(k,2)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
@ -989,15 +989,15 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
||||
do k = 1, elec_beta_num
|
||||
i = occ(k,2)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
do k = 1, elec_alpha_num
|
||||
i = occ(k,1)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
|
@ -1,15 +0,0 @@
|
||||
program test_3d
|
||||
implicit none
|
||||
integer :: i,npt
|
||||
double precision :: dx,domain,x_min,x,step_function_becke
|
||||
!domain = 5.d0
|
||||
!npt = 100
|
||||
!dx = domain/dble(npt)
|
||||
!x_min = -0.5d0 * domain
|
||||
!x = x_min
|
||||
!do i = 1, npt
|
||||
! write(33,*)x,step_function_becke(x)
|
||||
! x += dx
|
||||
!enddo
|
||||
|
||||
end
|
@ -1,18 +0,0 @@
|
||||
program test
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
call routine
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
do i = 1, n_act_orb
|
||||
do j = 1, n_act_orb
|
||||
do k = 1, n_act_orb
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
@ -8,13 +8,9 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
|
||||
double precision :: hij
|
||||
integer :: degree(N_det),idx(0:N_det)
|
||||
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
|
||||
!$OMP PARALLEL DO SCHEDULE(GUIDED) PRIVATE(i,j,hij,degree,idx,k) &
|
||||
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) &
|
||||
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets)
|
||||
do i =1,N_det
|
||||
! call get_excitation_degree_vector(psi_det,psi_det(1,1,i),degree,N_int,N_det,idx)
|
||||
! do k =1, idx(0)
|
||||
! j = idx(k)
|
||||
! if(j.lt.i)cycle
|
||||
do j = i, N_det
|
||||
call i_H_j(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
|
||||
H_matrix_all_dets(i,j) = hij
|
||||
@ -25,32 +21,3 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine provide_big_matrix_stored_with_current_dets(sze,dets_in,big_matrix_stored)
|
||||
use bitmasks
|
||||
integer, intent(in) :: sze
|
||||
integer(bit_kind), intent(in) :: dets_in(N_int,2,sze)
|
||||
double precision, intent(out) :: big_matrix_stored(sze,sze)
|
||||
integer :: i,j,k
|
||||
double precision :: hij
|
||||
integer :: degree(N_det),idx(0:N_det)
|
||||
call i_H_j(dets_in(1,1,1),dets_in(1,1,1),N_int,hij)
|
||||
print*, 'providing big_matrix_stored'
|
||||
print*, n_det_max_stored
|
||||
!$OMP PARALLEL DO SCHEDULE(GUIDED) PRIVATE(i,j,hij,degree,idx,k) &
|
||||
!$OMP SHARED (sze, dets_in, N_int,big_matrix_stored)
|
||||
do i =1,sze
|
||||
! call get_excitation_degree_vector(dets_in,dets_in(1,1,i),degree,N_int,sze,idx)
|
||||
! do k =1, idx(0)
|
||||
! j = idx(k)
|
||||
do j = i, sze
|
||||
if(j.lt.i)cycle
|
||||
call i_H_j(dets_in(1,1,i),dets_in(1,1,j),N_int,hij)
|
||||
big_matrix_stored(i,j) = hij
|
||||
big_matrix_stored(j,i) = hij
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
print*, 'big_matrix_stored provided !!'
|
||||
|
||||
|
||||
end
|
||||
|
@ -2,17 +2,17 @@
|
||||
&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_tot_num_align,mo_tot_num, mo_tot_num)]
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: integral
|
||||
|
||||
do k = 1, mo_tot_num
|
||||
do i = 1, mo_tot_num
|
||||
do j = 1, mo_tot_num
|
||||
l = j
|
||||
integral = get_mo_bielec_integral_schwartz(i,j,k,l,mo_integrals_map)
|
||||
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
big_array_coulomb_integrals(j,i,k) = integral
|
||||
l = j
|
||||
integral = get_mo_bielec_integral_schwartz(i,j,l,k,mo_integrals_map)
|
||||
integral = get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
big_array_exchange_integrals(j,i,k) = integral
|
||||
enddo
|
||||
enddo
|
||||
|
@ -294,28 +294,6 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
|
||||
get_mo_bielec_integral = dble(tmp)
|
||||
end
|
||||
|
||||
double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
|
||||
use map_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns one integral <ij|kl> in the MO basis
|
||||
END_DOC
|
||||
integer, intent(in) :: i,j,k,l
|
||||
integer(key_kind) :: idx
|
||||
type(map_type), intent(inout) :: map
|
||||
real(integral_kind) :: tmp
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
|
||||
!DIR$ FORCEINLINE
|
||||
call bielec_integrals_index(i,j,k,l,idx)
|
||||
!DIR$ FORCEINLINE
|
||||
call map_get(map,idx,tmp)
|
||||
else
|
||||
tmp = 0.d0
|
||||
endif
|
||||
get_mo_bielec_integral_schwartz = dble(tmp)
|
||||
end
|
||||
|
||||
|
||||
double precision function mo_bielec_integral(i,j,k,l)
|
||||
implicit none
|
||||
@ -323,9 +301,9 @@ double precision function mo_bielec_integral(i,j,k,l)
|
||||
! Returns one integral <ij|kl> in the MO basis
|
||||
END_DOC
|
||||
integer, intent(in) :: i,j,k,l
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
double precision :: get_mo_bielec_integral
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
mo_bielec_integral = get_mo_bielec_integral_schwartz(i,j,k,l,mo_integrals_map)
|
||||
mo_bielec_integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
return
|
||||
end
|
||||
|
||||
|
@ -1447,22 +1447,6 @@ END_PROVIDER
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_bielec_integral_schwartz,(mo_tot_num,mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Needed to compute Schwartz inequalities
|
||||
END_DOC
|
||||
|
||||
integer :: i,k
|
||||
|
||||
do i=1,mo_tot_num
|
||||
do k=1,mo_tot_num
|
||||
mo_bielec_integral_schwartz(k,i) = 1.d10
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine clear_mo_map
|
||||
implicit none
|
||||
@ -1470,7 +1454,7 @@ subroutine clear_mo_map
|
||||
! Frees the memory of the MO map
|
||||
END_DOC
|
||||
call map_deinit(mo_integrals_map)
|
||||
FREE mo_integrals_map mo_bielec_integral_schwartz mo_bielec_integral_jj mo_bielec_integral_jj_anti
|
||||
FREE mo_integrals_map mo_bielec_integral_jj mo_bielec_integral_jj_anti
|
||||
FREE mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map
|
||||
|
||||
|
||||
@ -1478,7 +1462,7 @@ end
|
||||
|
||||
subroutine provide_all_mo_integrals
|
||||
implicit none
|
||||
provide mo_integrals_map mo_bielec_integral_schwartz mo_bielec_integral_jj mo_bielec_integral_jj_anti
|
||||
provide mo_integrals_map mo_bielec_integral_jj mo_bielec_integral_jj_anti
|
||||
provide mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map
|
||||
|
||||
end
|
||||
|
Loading…
Reference in New Issue
Block a user