mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
MRCC acceleration
This commit is contained in:
parent
a6911ff85b
commit
c504518542
@ -3,19 +3,19 @@ BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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from generate_h_apply import *
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s = H_apply("mrcc")
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s = H_apply("mrcc")
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s.data["parameters"] = ", delta_ij_, delta_ii_,Ndet_ref, Ndet_non_ref"
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s.data["parameters"] = ", delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
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s.data["declarations"] += """
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s.data["declarations"] += """
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integer, intent(in) :: Ndet_ref,Ndet_non_ref
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integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
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double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
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double precision, intent(in) :: delta_ij_(Nstates, Ndet_non_ref, Ndet_ref)
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double precision, intent(in) :: delta_ii_(Ndet_ref,*)
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double precision, intent(in) :: delta_ii_(Nstates, Ndet_ref)
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"""
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"""
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s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Nstates,Ndet_non_ref,Ndet_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
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s.data["params_post"] += ", delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
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s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
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s.data["params_main"] += "delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
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s.data["decls_main"] += """
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet_ref,Ndet_non_ref
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integer, intent(in) :: Ndet_ref, Ndet_non_ref, Nstates
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double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
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double precision, intent(in) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
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double precision, intent(in) :: delta_ii_(Ndet_ref,*)
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double precision, intent(in) :: delta_ii_(Nstates,Ndet_ref)
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"""
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"""
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s.data["finalization"] = ""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["copy_buffer"] = ""
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@ -24,27 +24,5 @@ s.data["size_max"] = "3072"
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print s
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print s
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s = H_apply("mrcepa")
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s.data["parameters"] = ", delta_ij_, delta_ii_,Ndet_ref, Ndet_non_ref"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet_ref,Ndet_non_ref
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double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
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double precision, intent(in) :: delta_ii_(Ndet_ref,*)
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"""
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s.data["keys_work"] = "call mrcepa_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
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s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet_ref,Ndet_non_ref
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double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
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double precision, intent(in) :: delta_ii_(Ndet_ref,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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# print s
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END_SHELL
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END_SHELL
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@ -14,14 +14,14 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
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END_PROVIDER
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END_PROVIDER
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subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
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subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint, iproc
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integer, intent(in) :: i_generator,n_selected, Nint, iproc
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integer, intent(in) :: Ndet_ref, Ndet_non_ref
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integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
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double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
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double precision, intent(inout) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
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double precision, intent(inout) :: delta_ii_(Ndet_ref,*)
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double precision, intent(inout) :: delta_ii_(Nstates,Ndet_ref)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,l
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integer :: i,j,k,l
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@ -32,10 +32,10 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
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integer(bit_kind) :: tq(Nint,2,n_selected)
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integer(bit_kind) :: tq(Nint,2,n_selected)
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integer :: N_tq, c_ref ,degree
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integer :: N_tq, c_ref ,degree
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double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
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double precision :: hIk, hla, hIl, dIk(Nstates), dka(Nstates), dIa(Nstates)
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double precision, allocatable :: dIa_hla(:,:)
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double precision, allocatable :: dIa_hla(:,:)
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double precision :: haj, phase, phase2
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double precision :: haj, phase, phase2
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double precision :: f(N_states), ci_inv(N_states)
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double precision :: f(Nstates), ci_inv(Nstates)
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integer :: exc(0:2,2,2)
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integer :: exc(0:2,2,2)
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integer :: h1,h2,p1,p2,s1,s2
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integer :: h1,h2,p1,p2,s1,s2
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integer(bit_kind) :: tmp_det(Nint,2)
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integer(bit_kind) :: tmp_det(Nint,2)
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@ -46,10 +46,11 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
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integer(bit_kind),intent(in) :: key_mask(Nint, 2)
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integer(bit_kind),intent(in) :: key_mask(Nint, 2)
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integer,allocatable :: idx_miniList(:)
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integer,allocatable :: idx_miniList(:)
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integer :: N_miniList, ni, leng
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integer :: N_miniList, ni, leng
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double precision, allocatable :: hij_cache(:)
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leng = max(N_det_generators, N_det_non_ref)
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leng = max(N_det_generators, N_det_non_ref)
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allocate(miniList(Nint, 2, leng), idx_miniList(leng))
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allocate(miniList(Nint, 2, leng), idx_miniList(leng), hij_cache(N_det_non_ref))
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!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
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!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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@ -61,7 +62,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
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call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
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call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
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allocate (dIa_hla(N_states,Ndet_non_ref))
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allocate (dIa_hla(Nstates,Ndet_non_ref))
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! |I>
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! |I>
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@ -73,13 +74,18 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
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do i_alpha=1,N_tq
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do i_alpha=1,N_tq
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! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
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! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
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call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
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call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
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do j=1,idx_alpha(0)
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do j=1,idx_alpha(0)
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idx_alpha(j) = idx_miniList(idx_alpha(j))
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idx_alpha(j) = idx_miniList(idx_alpha(j))
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end do
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end do
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
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enddo
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! |I>
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! |I>
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do i_I=1,N_det_ref
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do i_I=1,N_det_ref
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! Find triples and quadruple grand parents
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! Find triples and quadruple grand parents
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@ -88,20 +94,36 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
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cycle
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cycle
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endif
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endif
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do i_state=1,N_states
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do i_state=1,Nstates
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dIa(i_state) = 0.d0
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dIa(i_state) = 0.d0
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enddo
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enddo
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! <I| <> |alpha>
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! <I| <> |alpha>
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do k_sd=1,idx_alpha(0)
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do k_sd=1,idx_alpha(0)
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! Loop if lambda == 0
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logical :: loop
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loop = .True.
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do i_state=1,Nstates
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if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then
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loop = .False.
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exit
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endif
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enddo
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if (loop) then
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cycle
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endif
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call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
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call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
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if (degree > 2) then
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if (degree > 2) then
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cycle
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cycle
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endif
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endif
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! <I| /k\ |alpha>
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! <I| /k\ |alpha>
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! <I|H|k>
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! <I|H|k>
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call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
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hIk = hij_mrcc(idx_alpha(k_sd),i_I)
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do i_state=1,N_states
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! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
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do i_state=1,Nstates
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dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
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dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
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enddo
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enddo
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! |l> = Exc(k -> alpha) |I>
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! |l> = Exc(k -> alpha) |I>
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@ -133,51 +155,63 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
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endif
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endif
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! <I| \l/ |alpha>
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! <I| \l/ |alpha>
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do i_state=1,N_states
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do i_state=1,Nstates
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dka(i_state) = 0.d0
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dka(i_state) = 0.d0
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enddo
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enddo
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do l_sd=k_sd+1,idx_alpha(0)
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do l_sd=k_sd+1,idx_alpha(0)
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call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
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call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
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if (degree == 0) then
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if (degree == 0) then
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call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
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call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
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loop = .True.
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do i_state=1,N_states
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do i_state=1,Nstates
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dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
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if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then
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enddo
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loop = .False.
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exit
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exit
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endif
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endif
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enddo
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enddo
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do i_state=1,N_states
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if (.not.loop) then
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call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
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hIl = hij_mrcc(idx_alpha(l_sd),i_I)
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! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
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do i_state=1,Nstates
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dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
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enddo
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endif
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exit
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endif
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enddo
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do i_state=1,Nstates
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dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
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dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
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enddo
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enddo
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enddo
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enddo
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do i_state=1,N_states
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do i_state=1,Nstates
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ci_inv(i_state) = 1.d0/psi_ref_coef(i_I,i_state)
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ci_inv(i_state) = 1.d0/psi_ref_coef(i_I,i_state)
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enddo
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enddo
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do l_sd=1,idx_alpha(0)
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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k_sd = idx_alpha(l_sd)
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call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla)
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hla = hij_cache(k_sd)
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do i_state=1,N_states
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! call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla)
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do i_state=1,Nstates
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dIa_hla(i_state,k_sd) = dIa(i_state) * hla
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dIa_hla(i_state,k_sd) = dIa(i_state) * hla
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enddo
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enddo
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enddo
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enddo
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call omp_set_lock( psi_ref_lock(i_I) )
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call omp_set_lock( psi_ref_lock(i_I) )
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do l_sd=1,idx_alpha(0)
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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k_sd = idx_alpha(l_sd)
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do i_state=1,N_states
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do i_state=1,Nstates
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delta_ij_(i_I,k_sd,i_state) += dIa_hla(i_state,k_sd)
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delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
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delta_ii_(i_I,i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef(k_sd,i_state)
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delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
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else
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else
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delta_ii_(i_I,i_state) = 0.d0
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delta_ii_(i_state,i_I) = 0.d0
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endif
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endif
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enddo
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enddo
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enddo
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enddo
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call omp_unset_lock( psi_ref_lock(i_I) )
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call omp_unset_lock( psi_ref_lock(i_I) )
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enddo
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enddo
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enddo
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enddo
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deallocate (dIa_hla)
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deallocate (dIa_hla,hij_cache)
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deallocate(miniList, idx_miniList)
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deallocate(miniList, idx_miniList)
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end
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end
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@ -41,8 +41,22 @@ END_PROVIDER
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!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref)
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!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref)
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!END_PROVIDER
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!END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
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BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! < ref | H | Non-ref > matrix
|
||||||
|
END_DOC
|
||||||
|
integer :: i_I, k_sd
|
||||||
|
do i_I=1,N_det_ref
|
||||||
|
do k_sd=1,N_det_non_ref
|
||||||
|
call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,k_sd),N_int,hij_mrcc(k_sd,i_I))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Dressing matrix in N_det basis
|
! Dressing matrix in N_det basis
|
||||||
@ -50,32 +64,7 @@ END_PROVIDER
|
|||||||
integer :: i,j,m
|
integer :: i,j,m
|
||||||
delta_ij = 0.d0
|
delta_ij = 0.d0
|
||||||
delta_ii = 0.d0
|
delta_ii = 0.d0
|
||||||
call H_apply_mrcc(delta_ij,delta_ii,N_det_ref,N_det_non_ref)
|
call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
|
||||||
double precision :: max_delta
|
|
||||||
double precision :: accu
|
|
||||||
integer :: imax,jmax
|
|
||||||
max_delta = 0.d0
|
|
||||||
accu = 0.d0
|
|
||||||
do i = 1, N_det_ref
|
|
||||||
do j = 1, N_det_non_ref
|
|
||||||
accu += psi_non_ref_coef(j,1) * psi_ref_coef(i,1) * delta_ij(i,j,1)
|
|
||||||
if(dabs(delta_ij(i,j,1)).gt.max_delta)then
|
|
||||||
max_delta = dabs(delta_ij(i,j,1))
|
|
||||||
imax = i
|
|
||||||
jmax = j
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
print*,''
|
|
||||||
print*,''
|
|
||||||
print*,'<psi| Delta H |psi> = ',accu
|
|
||||||
print*,'MAX VAL OF DRESING = ',delta_ij(imax,jmax,1)
|
|
||||||
print*,'imax,jmax = ',imax,jmax
|
|
||||||
print*,'psi_ref_coef(imax,1) = ',psi_ref_coef(imax,1)
|
|
||||||
print*,'psi_non_ref_coef(jmax,1) = ',psi_non_ref_coef(jmax,1)
|
|
||||||
do i = 1, N_det_ref
|
|
||||||
print*,'delta_ii(i,1) = ',delta_ii(i,1)
|
|
||||||
enddo
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
|
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
|
||||||
@ -92,11 +81,11 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
|
|||||||
enddo
|
enddo
|
||||||
do ii = 1, N_det_ref
|
do ii = 1, N_det_ref
|
||||||
i =idx_ref(ii)
|
i =idx_ref(ii)
|
||||||
h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
|
h_matrix_dressed(i,i,istate) += delta_ii(istate,ii)
|
||||||
do jj = 1, N_det_non_ref
|
do jj = 1, N_det_non_ref
|
||||||
j =idx_non_ref(jj)
|
j =idx_non_ref(jj)
|
||||||
h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
|
h_matrix_dressed(i,j,istate) += delta_ij(istate,jj,ii)
|
||||||
h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
|
h_matrix_dressed(j,i,istate) += delta_ij(istate,jj,ii)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -200,3 +189,4 @@ subroutine diagonalize_CI_dressed
|
|||||||
SOFT_TOUCH psi_coef
|
SOFT_TOUCH psi_coef
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -14,6 +14,31 @@ use bitmasks
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_ref_coef_transp, (n_states,psi_det_size) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Transposed psi_ref_coef
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,N_det_ref
|
||||||
|
do i=1, n_states
|
||||||
|
psi_ref_coef_transp(i,j) = psi_ref_coef(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_non_ref_coef_transp, (n_states,psi_det_size) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Transposed psi_non_ref_coef
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,N_det_non_ref
|
||||||
|
do i=1, n_states
|
||||||
|
psi_non_ref_coef_transp(i,j) = psi_non_ref_coef(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref, (N_int,2,psi_det_size) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref, (N_int,2,psi_det_size) ]
|
||||||
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ]
|
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ]
|
||||||
|
@ -443,7 +443,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
|||||||
|
|
||||||
integer :: exc(0:2,2,2)
|
integer :: exc(0:2,2,2)
|
||||||
integer :: degree
|
integer :: degree
|
||||||
double precision :: get_mo_bielec_integral_schwartz
|
double precision :: get_mo_bielec_integral
|
||||||
integer :: m,n,p,q
|
integer :: m,n,p,q
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
integer :: occ(Nint*bit_kind_size,2)
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
@ -468,31 +468,31 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
|||||||
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
if (exc(0,1,1) == 1) then
|
if (exc(0,1,1) == 1) then
|
||||||
! Mono alpha, mono beta
|
! Mono alpha, mono beta
|
||||||
hij = phase*get_mo_bielec_integral_schwartz( &
|
hij = phase*get_mo_bielec_integral( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(1,2,2) ,mo_integrals_map)
|
exc(1,2,2) ,mo_integrals_map)
|
||||||
else if (exc(0,1,1) == 2) then
|
else if (exc(0,1,1) == 2) then
|
||||||
! Double alpha
|
! Double alpha
|
||||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(2,2,1) ,mo_integrals_map) - &
|
exc(2,2,1) ,mo_integrals_map) - &
|
||||||
get_mo_bielec_integral_schwartz( &
|
get_mo_bielec_integral( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(2,2,1), &
|
exc(2,2,1), &
|
||||||
exc(1,2,1) ,mo_integrals_map) )
|
exc(1,2,1) ,mo_integrals_map) )
|
||||||
else if (exc(0,1,2) == 2) then
|
else if (exc(0,1,2) == 2) then
|
||||||
! Double beta
|
! Double beta
|
||||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(1,2,2), &
|
exc(1,2,2), &
|
||||||
exc(2,2,2) ,mo_integrals_map) - &
|
exc(2,2,2) ,mo_integrals_map) - &
|
||||||
get_mo_bielec_integral_schwartz( &
|
get_mo_bielec_integral( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(2,2,2), &
|
exc(2,2,2), &
|
||||||
@ -510,15 +510,15 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
|||||||
do k = 1, elec_alpha_num
|
do k = 1, elec_alpha_num
|
||||||
i = occ(k,1)
|
i = occ(k,1)
|
||||||
if (.not.has_mipi(i)) then
|
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)
|
||||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||||
has_mipi(i) = .True.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
do k = 1, elec_beta_num
|
do k = 1, elec_beta_num
|
||||||
i = occ(k,2)
|
i = occ(k,2)
|
||||||
if (.not.has_mipi(i)) then
|
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.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
@ -537,15 +537,15 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
|||||||
do k = 1, elec_beta_num
|
do k = 1, elec_beta_num
|
||||||
i = occ(k,2)
|
i = occ(k,2)
|
||||||
if (.not.has_mipi(i)) then
|
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)
|
||||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||||
has_mipi(i) = .True.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
do k = 1, elec_alpha_num
|
do k = 1, elec_alpha_num
|
||||||
i = occ(k,1)
|
i = occ(k,1)
|
||||||
if (.not.has_mipi(i)) then
|
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.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
@ -579,7 +579,7 @@ 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) :: exc(0:2,2,2)
|
||||||
integer,intent(out) :: degree
|
integer,intent(out) :: degree
|
||||||
double precision :: get_mo_bielec_integral_schwartz
|
double precision :: get_mo_bielec_integral
|
||||||
integer :: m,n,p,q
|
integer :: m,n,p,q
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
integer :: occ(Nint*bit_kind_size,2)
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
@ -604,31 +604,31 @@ 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)
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
if (exc(0,1,1) == 1) then
|
if (exc(0,1,1) == 1) then
|
||||||
! Mono alpha, mono beta
|
! Mono alpha, mono beta
|
||||||
hij = phase*get_mo_bielec_integral_schwartz( &
|
hij = phase*get_mo_bielec_integral( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(1,2,2) ,mo_integrals_map)
|
exc(1,2,2) ,mo_integrals_map)
|
||||||
else if (exc(0,1,1) == 2) then
|
else if (exc(0,1,1) == 2) then
|
||||||
! Double alpha
|
! Double alpha
|
||||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(2,2,1) ,mo_integrals_map) - &
|
exc(2,2,1) ,mo_integrals_map) - &
|
||||||
get_mo_bielec_integral_schwartz( &
|
get_mo_bielec_integral( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(2,2,1), &
|
exc(2,2,1), &
|
||||||
exc(1,2,1) ,mo_integrals_map) )
|
exc(1,2,1) ,mo_integrals_map) )
|
||||||
else if (exc(0,1,2) == 2) then
|
else if (exc(0,1,2) == 2) then
|
||||||
! Double beta
|
! Double beta
|
||||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(1,2,2), &
|
exc(1,2,2), &
|
||||||
exc(2,2,2) ,mo_integrals_map) - &
|
exc(2,2,2) ,mo_integrals_map) - &
|
||||||
get_mo_bielec_integral_schwartz( &
|
get_mo_bielec_integral( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(2,2,2), &
|
exc(2,2,2), &
|
||||||
@ -646,15 +646,15 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
|
|||||||
do k = 1, elec_alpha_num
|
do k = 1, elec_alpha_num
|
||||||
i = occ(k,1)
|
i = occ(k,1)
|
||||||
if (.not.has_mipi(i)) then
|
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)
|
||||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||||
has_mipi(i) = .True.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
do k = 1, elec_beta_num
|
do k = 1, elec_beta_num
|
||||||
i = occ(k,2)
|
i = occ(k,2)
|
||||||
if (.not.has_mipi(i)) then
|
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.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
@ -673,15 +673,15 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
|
|||||||
do k = 1, elec_beta_num
|
do k = 1, elec_beta_num
|
||||||
i = occ(k,2)
|
i = occ(k,2)
|
||||||
if (.not.has_mipi(i)) then
|
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)
|
||||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||||
has_mipi(i) = .True.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
do k = 1, elec_alpha_num
|
do k = 1, elec_alpha_num
|
||||||
i = occ(k,1)
|
i = occ(k,1)
|
||||||
if (.not.has_mipi(i)) then
|
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.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
@ -715,7 +715,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
|||||||
|
|
||||||
integer :: exc(0:2,2,2)
|
integer :: exc(0:2,2,2)
|
||||||
integer :: degree
|
integer :: degree
|
||||||
double precision :: get_mo_bielec_integral_schwartz
|
double precision :: get_mo_bielec_integral
|
||||||
integer :: m,n,p,q
|
integer :: m,n,p,q
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
integer :: occ(Nint*bit_kind_size,2)
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
@ -742,31 +742,31 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
|||||||
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
if (exc(0,1,1) == 1) then
|
if (exc(0,1,1) == 1) then
|
||||||
! Mono alpha, mono beta
|
! Mono alpha, mono beta
|
||||||
hij = phase*get_mo_bielec_integral_schwartz( &
|
hij = phase*get_mo_bielec_integral( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(1,2,2) ,mo_integrals_map)
|
exc(1,2,2) ,mo_integrals_map)
|
||||||
else if (exc(0,1,1) == 2) then
|
else if (exc(0,1,1) == 2) then
|
||||||
! Double alpha
|
! Double alpha
|
||||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(2,2,1) ,mo_integrals_map) - &
|
exc(2,2,1) ,mo_integrals_map) - &
|
||||||
get_mo_bielec_integral_schwartz( &
|
get_mo_bielec_integral( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(2,2,1), &
|
exc(2,2,1), &
|
||||||
exc(1,2,1) ,mo_integrals_map) )
|
exc(1,2,1) ,mo_integrals_map) )
|
||||||
else if (exc(0,1,2) == 2) then
|
else if (exc(0,1,2) == 2) then
|
||||||
! Double beta
|
! Double beta
|
||||||
hij = phase*(get_mo_bielec_integral_schwartz( &
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(1,2,2), &
|
exc(1,2,2), &
|
||||||
exc(2,2,2) ,mo_integrals_map) - &
|
exc(2,2,2) ,mo_integrals_map) - &
|
||||||
get_mo_bielec_integral_schwartz( &
|
get_mo_bielec_integral( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(2,2,2), &
|
exc(2,2,2), &
|
||||||
@ -784,15 +784,15 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
|||||||
do k = 1, elec_alpha_num
|
do k = 1, elec_alpha_num
|
||||||
i = occ(k,1)
|
i = occ(k,1)
|
||||||
if (.not.has_mipi(i)) then
|
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)
|
||||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||||
has_mipi(i) = .True.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
do k = 1, elec_beta_num
|
do k = 1, elec_beta_num
|
||||||
i = occ(k,2)
|
i = occ(k,2)
|
||||||
if (.not.has_mipi(i)) then
|
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.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
@ -811,15 +811,15 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
|||||||
do k = 1, elec_beta_num
|
do k = 1, elec_beta_num
|
||||||
i = occ(k,2)
|
i = occ(k,2)
|
||||||
if (.not.has_mipi(i)) then
|
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)
|
||||||
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||||
has_mipi(i) = .True.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
do k = 1, elec_alpha_num
|
do k = 1, elec_alpha_num
|
||||||
i = occ(k,1)
|
i = occ(k,1)
|
||||||
if (.not.has_mipi(i)) then
|
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.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
@ -324,9 +324,9 @@ double precision function mo_bielec_integral(i,j,k,l)
|
|||||||
! Returns one integral <ij|kl> in the MO basis
|
! Returns one integral <ij|kl> in the MO basis
|
||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: i,j,k,l
|
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
|
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
|
return
|
||||||
end
|
end
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user