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cholesky in big_array

This commit is contained in:
Anthony Scemama 2023-05-17 16:55:29 +02:00
parent 46cbd80b95
commit a8948d0916
8 changed files with 281 additions and 149 deletions
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97
src/ao_two_e_ints/cholesky.irp.f
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@ -35,45 +35,82 @@ END_PROVIDER
double precision :: integral, cpu_1, cpu_2, wall_1, wall_2
logical, external :: ao_two_e_integral_zero
double precision, external :: get_ao_two_e_integral
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,l
do k=1,ao_num
do i=1,min(k,j)
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = ao_two_e_integral(i,k,j,l)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
ao_integrals(j,l,i,k) = integral
ao_integrals(j,l,k,i) = integral
ao_integrals(l,j,i,k) = integral
ao_integrals(l,j,k,i) = integral
if (read_ao_two_e_integrals) then
PROVIDE ao_two_e_integrals_in_map
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,l
do k=1,ao_num
do i=1,min(k,j)
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = get_ao_two_e_integral(i,j,k,l, ao_integrals_map)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
ao_integrals(j,l,i,k) = integral
ao_integrals(j,l,k,i) = integral
ao_integrals(l,j,i,k) = integral
ao_integrals(l,j,k,i) = integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
enddo
!$OMP END DO NOWAIT
!$OMP MASTER
call wall_time(wall_2)
print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
!$OMP MASTER
call wall_time(wall_2)
print '(F10.2,'' % in'', 4X, I10, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
!$OMP END PARALLEL
!$OMP END PARALLEL
call wall_time(wall_2)
call cpu_time(cpu_2)
print*, 'AO integrals provided:'
print*, ' cpu time :',cpu_2 - cpu_1, 's'
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
else
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,l
do k=1,ao_num
do i=1,min(k,j)
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = ao_two_e_integral(i,k,j,l)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
ao_integrals(j,l,i,k) = integral
ao_integrals(j,l,k,i) = integral
ao_integrals(l,j,i,k) = integral
ao_integrals(l,j,k,i) = integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
enddo
!$OMP MASTER
call wall_time(wall_2)
print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
!$OMP END PARALLEL
call wall_time(wall_2)
call cpu_time(cpu_2)
print*, 'AO integrals provided:'
print*, ' cpu time :',cpu_2 - cpu_1, 's'
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
endif
! Call Lapack
cholesky_ao_num = cholesky_ao_num_guess
call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_integrals_threshold, ao_num*ao_num, cholesky_ao)
call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_cholesky_threshold, ao_num*ao_num, cholesky_ao)
print *, 'Rank: ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
! Remove mmap

2
src/ccsd/ccsd_space_orb_sub.irp.f
View File

@ -18,7 +18,7 @@ subroutine run_ccsd_space_orb
integer(bit_kind) :: det(N_int,2)
integer :: nO, nV, nOa, nVa
PROVIDE mo_two_e_integrals_in_map
! PROVIDE mo_two_e_integrals_in_map
det = psi_det(:,:,cc_ref)
print*,'Reference determinant:'

2
src/ccsd/ccsd_t_space_orb_stoch.irp.f
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@ -274,7 +274,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
enddo
call wall_time(t01)
if (t01-t00 > 1.0d0) then
if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
t00 = t01
!$OMP TASKWAIT

30
src/mo_two_e_ints/cholesky.irp.f
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@ -6,11 +6,41 @@ BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num
integer :: k
print *, 'AO->MO Transformation of Cholesky vectors'
!$OMP PARALLEL DO PRIVATE(k)
do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)
enddo
!$OMP END PARALLEL DO
print *, ''
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
END_DOC
integer :: i,j,k
double precision, allocatable :: buffer(:,:)
print *, 'AO->MO Transformation of Cholesky vectors .'
!$OMP PARALLEL PRIVATE(i,j,k,buffer)
allocate(buffer(mo_num,mo_num))
!$OMP DO SCHEDULE(static)
do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,buffer,mo_num)
do j=1,mo_num
do i=1,mo_num
cholesky_mo_transp(k,i,j) = buffer(i,j)
enddo
enddo
enddo
!$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL
print *, ''
END_PROVIDER

70
src/mo_two_e_ints/integrals_3_index.irp.f
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@ -4,24 +4,68 @@
BEGIN_DOC
! big_array_coulomb_integrals(j,i,k) = <ij|kj> = (ik|jj)
!
! big_array_exchange_integrals(i,j,k) = <ij|jk> = (ij|kj)
! big_array_exchange_integrals(j,i,k) = <ij|jk> = (ij|kj)
END_DOC
integer :: i,j,k,l
integer :: i,j,k,l,a
double precision :: get_two_e_integral
double precision :: integral
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
l = j
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
big_array_coulomb_integrals(j,i,k) = integral
l = j
integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral
if (do_ao_cholesky) then
double precision, allocatable :: buffer_jj(:,:), buffer(:,:,:)
allocate(buffer_jj(cholesky_ao_num,mo_num), buffer(mo_num,mo_num,mo_num))
do j=1,mo_num
buffer_jj(:,j) = cholesky_mo_transp(:,j,j)
enddo
call dgemm('T','N', mo_num*mo_num,mo_num,cholesky_ao_num, 1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
buffer_jj, cholesky_ao_num, 0.d0, &
buffer, mo_num*mo_num)
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
big_array_coulomb_integrals(j,i,k) = buffer(i,k,j)
enddo
enddo
enddo
deallocate(buffer_jj)
allocate(buffer_jj(mo_num,mo_num))
do j = 1, mo_num
call dgemm('T','N',mo_num,mo_num,cholesky_ao_num, 1.d0, &
cholesky_mo_transp(1,1,j), cholesky_ao_num, &
cholesky_mo_transp(1,1,j), cholesky_ao_num, 0.d0, &
buffer_jj, mo_num)
do k=1,mo_num
do i=1,mo_num
big_array_exchange_integrals(j,i,k) = buffer_jj(i,k)
enddo
enddo
enddo
deallocate(buffer_jj)
else
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
l = j
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
big_array_coulomb_integrals(j,i,k) = integral
l = j
integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral
enddo
enddo
enddo
enddo
enddo
endif
END_PROVIDER

27
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -1353,15 +1353,30 @@ END_PROVIDER
integer :: i,j
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
mo_two_e_integrals_jj = 0.d0
mo_two_e_integrals_jj_exchange = 0.d0
if (do_ao_cholesky) then
do j=1,mo_num
do i=1,mo_num
!TODO: use dgemm
mo_two_e_integrals_jj(i,j) = sum(cholesky_mo_transp(:,i,i)*cholesky_mo_transp(:,j,j))
mo_two_e_integrals_jj_exchange(i,j) = sum(cholesky_mo_transp(:,i,j)*cholesky_mo_transp(:,j,i))
enddo
enddo
else
do j=1,mo_num
do i=1,mo_num
mo_two_e_integrals_jj(i,j) = get_two_e_integral(i,j,i,j,mo_integrals_map)
mo_two_e_integrals_jj_exchange(i,j) = get_two_e_integral(i,j,j,i,mo_integrals_map)
enddo
enddo
endif
do j=1,mo_num
do i=1,mo_num
mo_two_e_integrals_jj(i,j) = get_two_e_integral(i,j,i,j,mo_integrals_map)
mo_two_e_integrals_jj_exchange(i,j) = get_two_e_integral(i,j,j,i,mo_integrals_map)
mo_two_e_integrals_jj_anti(i,j) = mo_two_e_integrals_jj(i,j) - mo_two_e_integrals_jj_exchange(i,j)
mo_two_e_integrals_jj_anti(i,j) = mo_two_e_integrals_jj(i,j) - mo_two_e_integrals_jj_exchange(i,j)
enddo
enddo

5
src/utils_cc/energy.irp.f
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@ -5,9 +5,8 @@ subroutine det_energy(det,energy)
integer(bit_kind), intent(in) :: det
double precision, intent(out) :: energy
double precision, external :: diag_H_mat_elem
call i_H_j(det,det,N_int,energy)
energy = diag_H_mat_elem(det,N_int) + nuclear_repulsion
energy = energy + nuclear_repulsion
end

197
src/utils_cc/mo_integrals_cc.irp.f
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@ -13,7 +13,7 @@ subroutine gen_f_space(det,n1,n2,list1,list2,f)
integer :: i1,i2,idx1,idx2
allocate(tmp_F(mo_num,mo_num))
call get_fock_matrix_spin(det,1,tmp_F)
!$OMP PARALLEL &
@ -32,7 +32,7 @@ subroutine gen_f_space(det,n1,n2,list1,list2,f)
!$OMP END PARALLEL
deallocate(tmp_F)
end
! V
@ -45,63 +45,66 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
integer, intent(in) :: list1(n1),list2(n2),list3(n3),list4(n4)
double precision, intent(out) :: v(n1,n2,n3,n4)
integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4,k
double precision, allocatable :: buffer(:,:,:)
!$OMP PARALLEL &
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_integrals_map) &
!$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4)&
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer)&
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
allocate(buffer(mo_num,mo_num,mo_num))
!$OMP DO
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
idx4 = list4(i4)
call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
cholesky_mo_transp(1,1,idx4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
do i2 = 1, n2
idx2 = list2(i2)
do i3 = 1, n3
idx3 = list3(i3)
do i1 = 1, n1
idx4 = list4(i4)
idx3 = list3(i3)
idx2 = list2(i2)
idx1 = list1(i1)
v(i1,i2,i3,i4) = get_two_e_integral(idx1,idx2,idx3,idx4,mo_integrals_map)
v(i1,i2,i3,i4) = buffer(idx1,idx3,idx2)
enddo
enddo
enddo
enddo
!$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL
end
! full
BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
implicit none
integer :: i,j,k,l
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
integer :: i1,i2,i3,i4,k
double precision, allocatable :: buffer(:,:,:)
!$OMP PARALLEL &
!$OMP SHARED(cc_space_v,mo_num,mo_integrals_map) &
!$OMP PRIVATE(i,j,k,l) &
!$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i1,i2,i3,i4,k,buffer)&
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
cc_space_v(i,j,k,l) = get_two_e_integral(i,j,k,l,mo_integrals_map)
allocate(buffer(mo_num,mo_num,mo_num))
!$OMP DO
do i4 = 1, mo_num
call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
cholesky_mo_transp(1,1,i4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
do i2 = 1, mo_num
do i3 = 1, mo_num
do i1 = 1, mo_num
cc_space_v(i1,i2,i3,i4) = buffer(i1,i3,i2)
enddo
enddo
enddo
enddo
!$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL
END_PROVIDER
! oooo
@ -280,7 +283,7 @@ BEGIN_PROVIDER [double precision, cc_space_v_ppqq, (cc_n_mo, cc_n_mo)]
allocate(tmp_v(cc_n_mo,cc_n_mo,cc_n_mo,cc_n_mo))
call gen_v_space(cc_n_mo,cc_n_mo,cc_n_mo,cc_n_mo, cc_list_gen,cc_list_gen,cc_list_gen,cc_list_gen, tmp_v)
do q = 1, cc_n_mo
do p = 1, cc_n_mo
cc_space_v_ppqq(p,q) = tmp_v(p,p,q,q)
@ -382,7 +385,7 @@ BEGIN_PROVIDER [double precision, cc_space_v_aabb, (cc_nVa,cc_nVa)]
enddo
FREE cc_space_v_vvvv
END_PROVIDER
! iaia
@ -467,7 +470,7 @@ BEGIN_PROVIDER [double precision, cc_space_w_oovv, (cc_nOa, cc_nOa, cc_nVa, cc_n
integer :: i,j,a,b
allocate(tmp_v(cc_nOa,cc_nOa,cc_nVa,cc_nVa))
call gen_v_space(cc_nOa,cc_nOa,cc_nVa,cc_nVa, cc_list_occ,cc_list_occ,cc_list_vir,cc_list_vir, tmp_v)
!$OMP PARALLEL &
@ -501,7 +504,7 @@ BEGIN_PROVIDER [double precision, cc_space_w_vvoo, (cc_nVa, cc_nVa, cc_nOa, cc_n
integer :: i,j,a,b
allocate(tmp_v(cc_nVa,cc_nVa,cc_nOa,cc_nOa))
call gen_v_space(cc_nVa,cc_nVa,cc_nOa,cc_nOa, cc_list_vir,cc_list_vir,cc_list_occ,cc_list_occ, tmp_v)
!$OMP PARALLEL &
@ -613,7 +616,7 @@ subroutine shift_idx_spin(s,n_S,shift)
else
shift = n_S(1)
endif
end
! F
@ -626,21 +629,22 @@ subroutine gen_f_spin(det, n1,n2, n1_S,n2_S, list1,list2, dim1,dim2, f)
! Compute the Fock matrix corresponding to two lists of spin orbitals.
! Ex: occ/occ, occ/vir,...
END_DOC
integer(bit_kind), intent(in) :: det(N_int,2)
integer, intent(in) :: n1,n2, n1_S(2), n2_S(2)
integer, intent(in) :: list1(n1,2), list2(n2,2)
integer, intent(in) :: dim1, dim2
double precision, intent(out) :: f(dim1, dim2)
double precision, allocatable :: tmp_F(:,:)
integer :: i,j, idx_i,idx_j,i_shift,j_shift
integer :: tmp_i,tmp_j
integer :: si,sj,s
PROVIDE big_array_exchange_integrals big_array_coulomb_integrals
allocate(tmp_F(mo_num,mo_num))
do sj = 1, 2
call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2
@ -669,9 +673,9 @@ subroutine gen_f_spin(det, n1,n2, n1_S,n2_S, list1,list2, dim1,dim2, f)
enddo
enddo
deallocate(tmp_F)
end
! Get F
@ -683,12 +687,12 @@ subroutine get_fock_matrix_spin(det,s,f)
BEGIN_DOC
! Fock matrix alpha or beta of an arbitrary det
END_DOC
integer(bit_kind), intent(in) :: det(N_int,2)
integer, intent(in) :: s
double precision, intent(out) :: f(mo_num,mo_num)
integer :: p,q,i,s1,s2
integer(bit_kind) :: res(N_int,2)
logical :: ok
@ -701,9 +705,11 @@ subroutine get_fock_matrix_spin(det,s,f)
s1 = 2
s2 = 1
endif
PROVIDE big_array_coulomb_integrals big_array_exchange_integrals
!$OMP PARALLEL &
!$OMP SHARED(f,mo_num,s1,s2,N_int,det,mo_one_e_integrals) &
!$OMP SHARED(f,mo_num,s1,s2,N_int,det,mo_one_e_integrals,big_array_coulomb_integrals,big_array_exchange_integrals) &
!$OMP PRIVATE(p,q,ok,i,res)&
!$OMP DEFAULT(NONE)
!$OMP DO collapse(1)
@ -713,20 +719,21 @@ subroutine get_fock_matrix_spin(det,s,f)
do i = 1, mo_num
call apply_hole(det, s1, i, res, ok, N_int)
if (ok) then
f(p,q) = f(p,q) + mo_two_e_integral(p,i,q,i) - mo_two_e_integral(p,i,i,q)
! f(p,q) = f(p,q) + mo_two_e_integral(p,i,q,i) - mo_two_e_integral(p,i,i,q)
f(p,q) = f(p,q) + big_array_coulomb_integrals(i,p,q) - big_array_exchange_integrals(i,p,q)
endif
enddo
do i = 1, mo_num
call apply_hole(det, s2, i, res, ok, N_int)
if (ok) then
f(p,q) = f(p,q) + mo_two_e_integral(p,i,q,i)
f(p,q) = f(p,q) + big_array_coulomb_integrals(i,p,q)
endif
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end
! V
@ -752,14 +759,14 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
integer :: si,sj,sk,sl,s
PROVIDE cc_space_v
!$OMP PARALLEL &
!$OMP SHARED(cc_space_v,n1_S,n2_S,n3_S,n4_S,list1,list2,list3,list4,v) &
!$OMP PRIVATE(s,si,sj,sk,sl,i_shift,j_shift,k_shift,l_shift, &
!$OMP i,j,k,l,idx_i,idx_j,idx_k,idx_l,&
!$OMP tmp_i,tmp_j,tmp_k,tmp_l)&
!$OMP DEFAULT(NONE)
do sl = 1, 2
call shift_idx_spin(sl,n4_S,l_shift)
do sk = 1, 2
@ -768,7 +775,7 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl
! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then
@ -776,7 +783,7 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -792,14 +799,14 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
enddo
enddo
!$OMP END DO
! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(3)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -815,14 +822,14 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
enddo
enddo
!$OMP END DO
! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(3)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -843,7 +850,7 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -859,13 +866,13 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
enddo
!$OMP END DO
endif
enddo
enddo
enddo
enddo
!$OMP END PARALLEL
end
! V_3idx
@ -900,28 +907,28 @@ subroutine gen_v_spin_3idx(n1,n2,n3,n4, idx_l, n1_S,n2_S,n3_S,n4_S, list1,list2,
call shift_idx_spin(sl,n4_S,l_shift)
tmp_l = idx_l - l_shift
l = list4(tmp_l,sl)
!$OMP PARALLEL &
!$OMP SHARED(l,sl,idx_l,cc_space_v,n1_S,n2_S,n3_S,n4_S,list1,list2,list3,list4,v_l) &
!$OMP PRIVATE(s,si,sj,sk,i_shift,j_shift,k_shift, &
!$OMP i,j,k,idx_i,idx_j,idx_k,&
!$OMP tmp_i,tmp_j,tmp_k)&
!$OMP DEFAULT(NONE)
do sk = 1, 2
call shift_idx_spin(sk,n3_S,k_shift)
do sj = 1, 2
call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl
! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then
!$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift
j = list2(tmp_j,sj)
@ -934,13 +941,13 @@ subroutine gen_v_spin_3idx(n1,n2,n3,n4, idx_l, n1_S,n2_S,n3_S,n4_S, list1,list2,
enddo
enddo
!$OMP END DO
! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift
j = list2(tmp_j,sj)
@ -953,13 +960,13 @@ subroutine gen_v_spin_3idx(n1,n2,n3,n4, idx_l, n1_S,n2_S,n3_S,n4_S, list1,list2,
enddo
enddo
!$OMP END DO
! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift
j = list2(tmp_j,sj)
@ -976,7 +983,7 @@ subroutine gen_v_spin_3idx(n1,n2,n3,n4, idx_l, n1_S,n2_S,n3_S,n4_S, list1,list2,
!$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift
j = list2(tmp_j,sj)
@ -989,12 +996,12 @@ subroutine gen_v_spin_3idx(n1,n2,n3,n4, idx_l, n1_S,n2_S,n3_S,n4_S, list1,list2,
enddo
!$OMP END DO
endif
enddo
enddo
enddo
!$OMP END PARALLEL
end
! V_3idx_ij_l
@ -1029,28 +1036,28 @@ subroutine gen_v_spin_3idx_ij_l(n1,n2,n3,n4, idx_k, n1_S,n2_S,n3_S,n4_S, list1,l
call shift_idx_spin(sk,n3_S,k_shift)
tmp_k = idx_k - k_shift
k = list3(tmp_k,sk)
!$OMP PARALLEL &
!$OMP SHARED(k,sk,idx_k,cc_space_v,n1_S,n2_S,n3_S,n4_S,list1,list2,list3,list4,v_k) &
!$OMP PRIVATE(s,si,sj,sl,i_shift,j_shift,l_shift, &
!$OMP i,j,l,idx_i,idx_j,idx_l,&
!$OMP tmp_i,tmp_j,tmp_l)&
!$OMP DEFAULT(NONE)
do sl = 1, 2
call shift_idx_spin(sl,n4_S,l_shift)
do sj = 1, 2
call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl
! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
j = list2(tmp_j,sj)
@ -1063,13 +1070,13 @@ subroutine gen_v_spin_3idx_ij_l(n1,n2,n3,n4, idx_k, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
enddo
!$OMP END DO
! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
j = list2(tmp_j,sj)
@ -1082,13 +1089,13 @@ subroutine gen_v_spin_3idx_ij_l(n1,n2,n3,n4, idx_k, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
enddo
!$OMP END DO
! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
j = list2(tmp_j,sj)
@ -1105,7 +1112,7 @@ subroutine gen_v_spin_3idx_ij_l(n1,n2,n3,n4, idx_k, n1_S,n2_S,n3_S,n4_S, list1,l
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
j = list2(tmp_j,sj)
@ -1118,12 +1125,12 @@ subroutine gen_v_spin_3idx_ij_l(n1,n2,n3,n4, idx_k, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
!$OMP END DO
endif
enddo
enddo
enddo
!$OMP END PARALLEL
end
! V_3idx_i_kl
@ -1158,28 +1165,28 @@ subroutine gen_v_spin_3idx_i_kl(n1,n2,n3,n4, idx_j, n1_S,n2_S,n3_S,n4_S, list1,l
call shift_idx_spin(sj,n2_S,j_shift)
tmp_j = idx_j - j_shift
j = list2(tmp_j,sj)
!$OMP PARALLEL &
!$OMP SHARED(j,sj,idx_j,cc_space_v,n1_S,n2_S,n3_S,n4_S,list1,list2,list3,list4,v_j) &
!$OMP PRIVATE(s,si,sk,sl,i_shift,l_shift,k_shift, &
!$OMP i,k,l,idx_i,idx_k,idx_l,&
!$OMP tmp_i,tmp_k,tmp_l)&
!$OMP DEFAULT(NONE)
do sl = 1, 2
call shift_idx_spin(sl,n4_S,l_shift)
do sk = 1, 2
call shift_idx_spin(sk,n3_S,k_shift)
do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl
! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -1192,13 +1199,13 @@ subroutine gen_v_spin_3idx_i_kl(n1,n2,n3,n4, idx_j, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
enddo
!$OMP END DO
! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -1211,13 +1218,13 @@ subroutine gen_v_spin_3idx_i_kl(n1,n2,n3,n4, idx_j, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
enddo
!$OMP END DO
! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -1234,7 +1241,7 @@ subroutine gen_v_spin_3idx_i_kl(n1,n2,n3,n4, idx_j, n1_S,n2_S,n3_S,n4_S, list1,l
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -1247,10 +1254,10 @@ subroutine gen_v_spin_3idx_i_kl(n1,n2,n3,n4, idx_j, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
!$OMP END DO
endif
enddo
enddo
enddo
!$OMP END PARALLEL
end