mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 14:03:37 +01:00
smaller three to four index transformation
This commit is contained in:
Kevin Gasperich
parent
ac4a83aaea
commit
611f7d602d
@ -19,6 +19,218 @@ BEGIN_PROVIDER [complex*16, df_mo_integrals_complex, (mo_num_per_kpt,mo_num_per_
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine mo_map_fill_from_df_single
|
||||
use map_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fill mo bielec integral map using 3-index df integrals
|
||||
END_DOC
|
||||
|
||||
integer :: i,k,j,l
|
||||
integer :: ki,kk,kj,kl
|
||||
integer :: ii,ik,ij,il
|
||||
integer :: kikk2,kjkl2,jl2,ik2
|
||||
integer :: i_mo,j_mo,i_df
|
||||
|
||||
complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:)
|
||||
|
||||
complex*16 :: integral
|
||||
integer :: n_integrals_1, n_integrals_2
|
||||
integer :: size_buffer
|
||||
integer(key_kind),allocatable :: buffer_i_1(:), buffer_i_2(:)
|
||||
real(integral_kind),allocatable :: buffer_values_1(:), buffer_values_2(:)
|
||||
double precision :: tmp_re,tmp_im
|
||||
integer :: mo_num_kpt_2
|
||||
|
||||
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
|
||||
double precision :: map_mb
|
||||
|
||||
logical :: use_map1
|
||||
integer(key_kind) :: idx_tmp
|
||||
double precision :: sign
|
||||
|
||||
mo_num_kpt_2 = mo_num_per_kpt * mo_num_per_kpt
|
||||
|
||||
size_buffer = min(mo_num_per_kpt*mo_num_per_kpt*mo_num_per_kpt,16000000)
|
||||
print*, 'Providing the mo_bielec integrals from 3-index df integrals'
|
||||
call write_time(6)
|
||||
! call ezfio_set_integrals_bielec_disk_access_mo_integrals('Write')
|
||||
! TOUCH read_mo_integrals read_ao_integrals write_mo_integrals write_ao_integrals
|
||||
|
||||
call wall_time(wall_1)
|
||||
call cpu_time(cpu_1)
|
||||
|
||||
allocate( ints_jl(mo_num_per_kpt,mo_num_per_kpt,df_num))
|
||||
allocate( ints_ik(mo_num_per_kpt,mo_num_per_kpt,df_num))
|
||||
|
||||
wall_0 = wall_1
|
||||
do kl=1, kpt_num
|
||||
do kj=1, kl
|
||||
call idx2_tri_int(kj,kl,kjkl2)
|
||||
if (kj < kl) then
|
||||
do i_mo=1,mo_num_per_kpt
|
||||
do j_mo=1,mo_num_per_kpt
|
||||
do i_df=1,df_num
|
||||
ints_jl(i_mo,j_mo,i_df) = dconjg(df_mo_integrals_complex(j_mo,i_mo,i_df,kjkl2))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
ints_jl = df_mo_integrals_complex(:,:,:,kjkl2)
|
||||
endif
|
||||
|
||||
do kk=1,kl
|
||||
ki=kconserv(kl,kk,kj)
|
||||
if (ki>kl) cycle
|
||||
call idx2_tri_int(ki,kk,kikk2)
|
||||
if (ki < kk) then
|
||||
do i_mo=1,mo_num_per_kpt
|
||||
do j_mo=1,mo_num_per_kpt
|
||||
do i_df=1,df_num
|
||||
ints_ik(i_mo,j_mo,i_df) = dconjg(df_mo_integrals_complex(j_mo,i_mo,i_df,kikk2))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
! ints_ik = conjg(reshape(df_mo_integral_array(:,:,:,kikk2),(/mo_num_per_kpt,mo_num_per_kpt,df_num/),order=(/2,1,3/)))
|
||||
else
|
||||
ints_ik = df_mo_integrals_complex(:,:,:,kikk2)
|
||||
endif
|
||||
|
||||
!$OMP PARALLEL PRIVATE(i,k,j,l,ii,ik,ij,il,jl2,ik2, &
|
||||
!$OMP n_integrals_1, buffer_i_1, buffer_values_1, &
|
||||
!$OMP n_integrals_2, buffer_i_2, buffer_values_2, &
|
||||
!$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP SHARED(size_buffer, kpt_num, df_num, mo_num_per_kpt, mo_num_kpt_2, &
|
||||
!$OMP kl,kj,kjkl2,ints_jl, &
|
||||
!$OMP ki,kk,kikk2,ints_ik, &
|
||||
!$OMP kconserv, df_mo_integrals_complex, mo_integrals_threshold, &
|
||||
!$OMP mo_integrals_map, mo_integrals_map_2)
|
||||
|
||||
allocate( &
|
||||
buffer_i_1(size_buffer), &
|
||||
buffer_i_2(size_buffer), &
|
||||
buffer_values_1(size_buffer), &
|
||||
buffer_values_2(size_buffer) &
|
||||
)
|
||||
|
||||
n_integrals_1=0
|
||||
n_integrals_2=0
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do mu=1,df_num
|
||||
do il=1,mo_num_per_kpt
|
||||
l=il+(kl-1)*mo_num_per_kpt
|
||||
do ij=1,mo_num_per_kpt
|
||||
j=ij+(kj-1)*mo_num_per_kpt
|
||||
if (j>l) exit
|
||||
call idx2_tri_int(j,l,jl2)
|
||||
mjl = ints_jl(ij,il,mu)
|
||||
if (mjl.eq.(0.d0,0.d0)) cycle
|
||||
do ik=1,mo_num_per_kpt
|
||||
k=ik+(kk-1)*mo_num_per_kpt
|
||||
if (k>l) exit
|
||||
do ii=1,mo_num_per_kpt
|
||||
i=ii+(ki-1)*mo_num_per_kpt
|
||||
if ((j==l) .and. (i>k)) exit
|
||||
call idx2_tri_int(i,k,ik2)
|
||||
if (ik2 > jl2) exit
|
||||
mik = ints_ik(ii,ik,mu)
|
||||
integral = mik * dconjg(mjl)
|
||||
! print*,i,k,j,l,real(integral),imag(integral)
|
||||
if (cdabs(integral) < mo_integrals_threshold) then
|
||||
cycle
|
||||
endif
|
||||
call ao_two_e_integral_complex_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign)
|
||||
tmp_re = dble(integral)
|
||||
tmp_im = dimag(integral)
|
||||
if (use_map1) then
|
||||
n_integrals_1 += 1
|
||||
buffer_i_1(n_integrals_1)=idx_tmp
|
||||
buffer_values_1(n_integrals_1)=tmp_re
|
||||
if (sign.ne.0.d0) then
|
||||
n_integrals_1 += 1
|
||||
buffer_i_1(n_integrals_1)=idx_tmp+1
|
||||
buffer_values_1(n_integrals_1)=tmp_im*sign
|
||||
endif
|
||||
if (n_integrals_1 >= size(buffer_i_1)-1) then
|
||||
!call map_append(mo_integrals_map, buffer_i_1, buffer_values_1, n_integrals_1)
|
||||
call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
|
||||
n_integrals_1 = 0
|
||||
endif
|
||||
else
|
||||
n_integrals_2 += 1
|
||||
buffer_i_2(n_integrals_2)=idx_tmp
|
||||
buffer_values_2(n_integrals_2)=tmp_re
|
||||
if (sign.ne.0.d0) then
|
||||
n_integrals_2 += 1
|
||||
buffer_i_2(n_integrals_2)=idx_tmp+1
|
||||
buffer_values_2(n_integrals_2)=tmp_im*sign
|
||||
endif
|
||||
if (n_integrals_2 >= size(buffer_i_2)-1) then
|
||||
!call map_append(mo_integrals_map_2, buffer_i_2, buffer_values_2, n_integrals_2)
|
||||
call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
|
||||
n_integrals_2 = 0
|
||||
endif
|
||||
endif
|
||||
|
||||
enddo !ii
|
||||
enddo !ik
|
||||
enddo !ij
|
||||
enddo !il
|
||||
enddo !mu
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
if (n_integrals_1 > 0) then
|
||||
!call map_append(mo_integrals_map, buffer_i_1, buffer_values_1, n_integrals_1)
|
||||
call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
|
||||
endif
|
||||
if (n_integrals_2 > 0) then
|
||||
!call map_append(mo_integrals_map_2, buffer_i_2, buffer_values_2, n_integrals_2)
|
||||
call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
|
||||
endif
|
||||
deallocate( &
|
||||
buffer_i_1, &
|
||||
buffer_i_2, &
|
||||
buffer_values_1, &
|
||||
buffer_values_2 &
|
||||
)
|
||||
!$OMP END PARALLEL
|
||||
enddo !kk
|
||||
enddo !kj
|
||||
call wall_time(wall_2)
|
||||
if (wall_2 - wall_0 > 1.d0) then
|
||||
wall_0 = wall_2
|
||||
print*, 100.*float(kl)/float(kpt_num), '% in ', &
|
||||
wall_2-wall_1,'s',map_mb(mo_integrals_map),'+',map_mb(mo_integrals_map_2),'MB'
|
||||
endif
|
||||
|
||||
enddo !kl
|
||||
deallocate( ints_jl,ints_ik )
|
||||
|
||||
!call map_sort(mo_integrals_map)
|
||||
!call map_unique(mo_integrals_map)
|
||||
!call map_sort(mo_integrals_map_2)
|
||||
!call map_unique(mo_integrals_map_2)
|
||||
call map_merge(mo_integrals_map)
|
||||
call map_merge(mo_integrals_map_2)
|
||||
!!call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_complex_1',mo_integrals_map)
|
||||
!!call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_complex_2',mo_integrals_map_2)
|
||||
!!call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
|
||||
|
||||
call wall_time(wall_2)
|
||||
call cpu_time(cpu_2)
|
||||
|
||||
integer*8 :: get_mo_map_size, mo_map_size
|
||||
mo_map_size = get_mo_map_size()
|
||||
|
||||
print*,'MO integrals provided:'
|
||||
print*,' Size of MO map ', map_mb(mo_integrals_map),'+',map_mb(mo_integrals_map_2),'MB'
|
||||
print*,' Number of MO integrals: ', mo_map_size
|
||||
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), ')'
|
||||
|
||||
end subroutine mo_map_fill_from_df_single
|
||||
|
||||
subroutine mo_map_fill_from_df
|
||||
use map_module
|
||||
implicit none
|
||||
|
||||
@ -43,7 +43,8 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
|
||||
return
|
||||
else if (read_df_mo_integrals.or.read_df_ao_integrals) then
|
||||
PROVIDE df_mo_integrals_complex
|
||||
call mo_map_fill_from_df
|
||||
!call mo_map_fill_from_df
|
||||
call mo_map_fill_from_df_single
|
||||
return
|
||||
else
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
|
||||
Loading…
Reference in New Issue
Block a user