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Merge pull request #111 from kgasperich/features_kpts

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Features kpts
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Kevin Gasperich 2020-06-02 18:18:35 -05:00 committed by GitHub
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3 changed files with 439 additions and 2 deletions
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435
src/mo_two_e_ints/df_mo_ints.irp.f
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@ -19,6 +19,441 @@ BEGIN_PROVIDER [complex*16, df_mo_integrals_complex, (mo_num_per_kpt,mo_num_per_
END_PROVIDER
subroutine mo_map_fill_from_df_dot
use map_module
implicit none
BEGIN_DOC
! fill mo bielec integral map using 3-index df integrals
END_DOC
integer :: i,k,j,l,mu
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,mjl,mik
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
complex*16, external :: zdotc
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(df_num,mo_num_per_kpt,mo_num_per_kpt))
allocate( ints_ik(df_num,mo_num_per_kpt,mo_num_per_kpt))
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_df,i_mo,j_mo) = dconjg(df_mo_integrals_complex(j_mo,i_mo,i_df,kjkl2))
enddo
enddo
enddo
else
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_df,i_mo,j_mo) = df_mo_integrals_complex(i_mo,j_mo,i_df,kjkl2)
enddo
enddo
enddo
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_df,i_mo,j_mo) = 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
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_df,i_mo,j_mo) = df_mo_integrals_complex(i_mo,j_mo,i_df,kikk2)
enddo
enddo
enddo
endif
!$OMP PARALLEL PRIVATE(i,k,j,l,ii,ik,ij,il,jl2,ik2, &
!$OMP mu, mik, mjl, &
!$OMP n_integrals_1, buffer_i_1, buffer_values_1, &
!$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 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)
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
integral = zdotc(df_num,ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1)
! 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_mo_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1,mo_integrals_threshold)
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_mo_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2,mo_integrals_threshold)
n_integrals_2 = 0
endif
endif
enddo !ii
enddo !ik
enddo !ij
enddo !il
!$OMP END DO NOWAIT
if (n_integrals_1 > 0) then
call map_append(mo_integrals_map, buffer_i_1, buffer_values_1, n_integrals_1)
!call insert_into_mo_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1,mo_integrals_threshold)
endif
if (n_integrals_2 > 0) then
call map_append(mo_integrals_map_2, buffer_i_2, buffer_values_2, n_integrals_2)
!call insert_into_mo_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2,mo_integrals_threshold)
endif
deallocate( &
buffer_i_1, &
buffer_i_2, &
buffer_values_1, &
buffer_values_2 &
)
!$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_dot
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,mu
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,mjl,mik
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 mu, mik, mjl, &
!$OMP n_integrals_1, buffer_i_1, buffer_values_1, &
!$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_mo_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1,mo_integrals_threshold)
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_mo_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2,mo_integrals_threshold)
n_integrals_2 = 0
endif
endif
enddo !ii
enddo !ik
enddo !ij
enddo !il
enddo !mu
!$OMP END DO NOWAIT
if (n_integrals_1 > 0) then
!call map_append(mo_integrals_map, buffer_i_1, buffer_values_1, n_integrals_1)
call insert_into_mo_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1,mo_integrals_threshold)
endif
if (n_integrals_2 > 0) then
!call map_append(mo_integrals_map_2, buffer_i_2, buffer_values_2, n_integrals_2)
call insert_into_mo_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2,mo_integrals_threshold)
endif
deallocate( &
buffer_i_1, &
buffer_i_2, &
buffer_values_1, &
buffer_values_2 &
)
!$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

4
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -43,7 +43,9 @@ 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
call mo_map_fill_from_df_dot
return
else
PROVIDE ao_two_e_integrals_in_map

2
src/utils_complex/export_integrals_ao_cplx.irp.f
View File

@ -159,7 +159,7 @@ provide ao_two_e_integrals_in_map
if (cdabs(tmp_cmplx-int2e_tmp1).gt.thr0) then
print'(4(I4),4(E15.7))',i,j,k,l,tmp_cmplx,int2e_tmp1
endif
integer*8 :: ii
integer :: ii
ii = l-ao_integrals_cache_min
ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)