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starting 3-idx ints in qmcpack cholesky format

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This commit is contained in:
Kevin Gasperich 2022-03-08 17:48:25 -06:00
parent db366cc4ed
commit a65eeab44e
4 changed files with 375 additions and 2 deletions
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18
src/ao_two_e_ints/EZFIO.cfg
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@ -35,3 +35,21 @@ doc: Real part of the df integrals over AOs
size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,ao_two_e_ints.df_num,nuclei.kpt_pair_num)
interface: ezfio
[chol_num]
type: integer
doc: number of cholesky vecs for each kpt
size: (nuclei.unique_kpt_num)
interface: ezfio
[chol_num_max]
type: integer
doc: max number of cholesky vecs
default: =maxval(ao_two_e_ints.chol_num)
interface: ezfio
[chol_ao_integrals_complex]
type: double precision
doc: Cholesky decomposed integrals over AOs
size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,ao_two_e_ints.chol_num_max,nuclei.kpt_num,nuclei.unique_kpt_num)
interface: ezfio

239
src/ao_two_e_ints/cd_ao_ints.irp.f Normal file
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@ -0,0 +1,239 @@
BEGIN_PROVIDER [complex*16, chol_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,chol_num_max,kpt_num,chol_unique_kpt_num)]
implicit none
BEGIN_DOC
! CD AO integrals
! first two dims are AOs x AOs
! 3rd dim is chol_vec (pad with zeros to max size to avoid dealing with ragged array)
! 4th dim is over all kpts
! last dim is over "unique" kpts (one for each pair of additive inverses modulo G)
END_DOC
integer :: i,j,k,l
if (read_chol_ao_integrals) then
call ezfio_get_ao_two_e_ints_chol_ao_integrals_complex(chol_ao_integrals_complex)
print *, 'CD AO integrals read from disk'
else
print*,'CD AO integrals must be provided',irp_here
stop -1
endif
if (write_chol_ao_integrals) then
call ezfio_set_ao_two_e_ints_chol_ao_integrals_complex(chol_ao_integrals_complex)
print *, 'CD AO integrals written to disk'
endif
END_PROVIDER
subroutine ao_map_fill_from_chol
use map_module
implicit none
BEGIN_DOC
! TODO: below is copy/paste of DF code as placeholder; modify for CD
! fill ao bielec integral map using 3-index cd 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_ao,j_ao,i_df
complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:), ints_ikjl(:,:,:,:)
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 :: ao_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
ao_num_kpt_2 = ao_num_per_kpt * ao_num_per_kpt
size_buffer = min(ao_num_per_kpt*ao_num_per_kpt*ao_num_per_kpt,16000000)
print*, 'Providing the ao_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(ao_num_per_kpt,ao_num_per_kpt,chol_num_max))
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_ao=1,ao_num_per_kpt
do j_ao=1,ao_num_per_kpt
do i_df=1,df_num
ints_jl(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kjkl2))
enddo
enddo
enddo
else
ints_jl = df_ao_integrals_complex(:,:,:,kjkl2)
endif
!$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2, &
!$OMP ints_ik, ints_ikjl, i_ao, j_ao, i_df, &
!$OMP n_integrals_1, buffer_i_1, buffer_values_1, &
!$OMP n_integrals_2, buffer_i_2, buffer_values_2, &
!$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer, kpt_num, ao_num_per_kpt, ao_num_kpt_2, &
!$OMP chol_num_max, chol_num, chol_unique_kpt_num, chol_kpt_map, &
!$OMP kl,kj,kjkl2,ints_jl, &
!$OMP kconserv, df_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2)
allocate( &
ints_ik(ao_num_per_kpt,ao_num_per_kpt,df_num), &
ints_ikjl(ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt), &
buffer_i_1(size_buffer), &
buffer_i_2(size_buffer), &
buffer_values_1(size_buffer), &
buffer_values_2(size_buffer) &
)
!$OMP DO SCHEDULE(guided)
do kk=1,kl
ki=kconserv(kl,kk,kj)
if (ki>kl) cycle
! if ((kl == kj) .and. (ki > kk)) cycle
call idx2_tri_int(ki,kk,kikk2)
! if (kikk2 > kjkl2) cycle
if (ki < kk) then
do i_ao=1,ao_num_per_kpt
do j_ao=1,ao_num_per_kpt
do i_df=1,df_num
ints_ik(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,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_ao_integrals_complex(:,:,:,kikk2)
endif
call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, df_num, &
(1.d0,0.d0), ints_ik, ao_num_kpt_2, &
ints_jl, ao_num_kpt_2, &
(0.d0,0.d0), ints_ikjl, ao_num_kpt_2)
n_integrals_1=0
n_integrals_2=0
do il=1,ao_num_per_kpt
l=il+(kl-1)*ao_num_per_kpt
do ij=1,ao_num_per_kpt
j=ij+(kj-1)*ao_num_per_kpt
if (j>l) exit
call idx2_tri_int(j,l,jl2)
do ik=1,ao_num_per_kpt
k=ik+(kk-1)*ao_num_per_kpt
if (k>l) exit
do ii=1,ao_num_per_kpt
i=ii+(ki-1)*ao_num_per_kpt
if ((j==l) .and. (i>k)) exit
call idx2_tri_int(i,k,ik2)
if (ik2 > jl2) exit
integral = ints_ikjl(ii,ik,ij,il)
! print*,i,k,j,l,real(integral),imag(integral)
if (cdabs(integral) < ao_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 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 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
if (n_integrals_1 > 0) then
call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
endif
if (n_integrals_2 > 0) then
call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
endif
enddo !kk
!$OMP END DO NOWAIT
deallocate( &
ints_ik, &
ints_ikjl, &
buffer_i_1, &
buffer_i_2, &
buffer_values_1, &
buffer_values_2 &
)
!$OMP END PARALLEL
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(ao_integrals_map),'+',map_mb(ao_integrals_map_2),'MB'
endif
enddo !kl
deallocate( ints_jl )
call map_sort(ao_integrals_map)
call map_unique(ao_integrals_map)
call map_sort(ao_integrals_map_2)
call map_unique(ao_integrals_map_2)
!call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_1',ao_integrals_map)
!call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_2',ao_integrals_map_2)
!call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
call wall_time(wall_2)
call cpu_time(cpu_2)
integer*8 :: get_ao_map_size, ao_map_size
ao_map_size = get_ao_map_size()
print*,'AO integrals provided:'
print*,' Size of AO map ', map_mb(ao_integrals_map),'+',map_mb(ao_integrals_map_2),'MB'
print*,' Number of AO integrals: ', ao_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 ao_map_fill_from_df

29
src/nuclei/EZFIO.cfg
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@ -60,3 +60,32 @@ type: integer
doc: array containing information about k-point symmetry
size: (nuclei.kpt_num,nuclei.kpt_num,nuclei.kpt_num)
interface: ezfio
[kpt_pair_map]
type: integer
doc: mapping from pairs of kpts to total per electron
size: (nuclei.kpt_num,nuclei.kpt_num)
interface: ezfio
[kpt_inv]
type: integer
doc: additive inverse for each kpt
size: (nuclei.kpt_num)
interface: ezfio
[kpt_sparse_map]
type: integer
doc: mapping from kpt idx to unique idx, negative for conj. transp.
size: (nuclei.kpt_num)
interface: ezfio
[unique_kpt_num]
type: integer
doc: number of pairs of kpts that are additive inverses (mod G)
interface: ezfio, provider
[io_kpt_symnm]
doc: Read/Write kpt_symm arrays from/to disk [ Write | Read | None ]
type: Disk_access
interface: ezfio,provider,ocaml
default: None

91
src/nuclei/kconserv_cplx.irp.f
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@ -21,8 +21,9 @@ BEGIN_PROVIDER [integer, kconserv, (kpt_num,kpt_num,kpt_num)]
call ezfio_get_nuclei_kconserv(kconserv)
print *, 'kconserv read from disk'
else
print*,'kconserv must be provided'
stop -1
call set_kconserv(kconserv)
!print*,'kconserv must be provided'
!stop -1
endif
if (write_kconserv) then
call ezfio_set_nuclei_kconserv(kconserv)
@ -30,6 +31,76 @@ BEGIN_PROVIDER [integer, kconserv, (kpt_num,kpt_num,kpt_num)]
endif
END_PROVIDER
BEGIN_PROVIDER [integer, kpt_pair_map, (kpt_num,kpt_num)]
implicit none
BEGIN_DOC
! Information about k-point symmetry
!
! for k-points I,K: kpt_pair_map(I,K) = \alpha
! where Q_{\alpha} = k_I - k_K
!
END_DOC
if (read_kpt_symm) then
call ezfio_get_nuclei_kpt_pair_map(kpt_pair_map)
print *, 'kpt_pair_map read from disk'
else
print*,'kpt_pair_map must be provided'
stop -1
endif
if (write_kpt_symm) then
call ezfio_set_nuclei_kpt_pair_map(kpt_pair_map)
print *, 'kpt_pair_map written to disk'
endif
END_PROVIDER
BEGIN_PROVIDER [integer, kpt_inv, (kpt_num)]
implicit none
BEGIN_DOC
! Information about k-point symmetry
!
! for k-point I: kpt_inv(I) = K
! where k_I + k_K = 0 (mod G)
!
END_DOC
if (read_kpt_symm) then
call ezfio_get_nuclei_kpt_inv(kpt_inv)
print *, 'kpt_inv read from disk'
else
print*,'kpt_inv must be provided'
stop -1
endif
if (write_kpt_symm) then
call ezfio_set_nuclei_kpt_inv(kpt_inv)
print *, 'kpt_inv written to disk'
endif
END_PROVIDER
BEGIN_PROVIDER [integer, kpt_sparse_map, (kpt_num)]
implicit none
BEGIN_DOC
! Information about k-point symmetry
!
! for k-point I: if kpt_sparse_map(I) = j
! if j>0: data for k_I is stored at index j in chol_ints
! if j<0: data for k_I is conj. transp. of data at index j in chol_{ao,mo}_integrals_complex
!
END_DOC
if (read_kpt_symm) then
call ezfio_get_nuclei_kpt_sparse_map(kpt_sparse_map)
print *, 'kpt_sparse_map read from disk'
else
print*,'kpt_sparse_map must be provided'
stop -1
endif
if (write_kpt_symm) then
call ezfio_set_nuclei_kpt_sparse_map(kpt_sparse_map)
print *, 'kpt_sparse_map written to disk'
endif
END_PROVIDER
subroutine double_allowed_kpts(kh1,kh2,kp1,kp2,is_allowed)
implicit none
integer, intent(in) :: kh1,kh2,kp1,kp2
@ -38,3 +109,19 @@ subroutine double_allowed_kpts(kh1,kh2,kp1,kp2,is_allowed)
is_allowed = (kconserv(kh1,kh2,kp1) == kp2)
end subroutine
subroutine set_kconserv(kcon)
implicit none
integer, intent(out) :: kcon(kpt_num,kpt_num,kpt_num)
integer :: i,j,k,qij
do i=1,kpt_num
do k=1,kpt_num
! Q = k_I - k_K
qik = kpt_pair_map(i,k)
do j=1,kpt_num
! k_L = k_J - (-(k_I - k_K))
kcon(i,j,k) = kpt_pair_map(j,kpt_inv(qik))
enddo
enddo
enddo
end subroutine