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working on 3idx mo ints

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This commit is contained in:
Kevin Gasperich 2020-02-18 18:32:47 -06:00
parent 1c09b7dcbc
commit 727ab502c5
7 changed files with 313 additions and 322 deletions
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152
src/mo_basis/mos_complex.irp.f
View File

@ -6,69 +6,6 @@ BEGIN_PROVIDER [ integer, mo_num_per_kpt ]
mo_num_per_kpt = mo_num/kpt_num mo_num_per_kpt = mo_num/kpt_num
END_PROVIDER END_PROVIDER
!BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ]
! implicit none
! BEGIN_DOC
! ! Molecular orbital coefficients on |AO| basis set
! !
! ! mo_coef_imag(i,j) = coefficient of the i-th |AO| on the jth |MO|
! !
! ! mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
! END_DOC
! integer :: i, j
! double precision, allocatable :: buffer_re(:,:),buffer_im(:,:)
! logical :: exists_re,exists_im,exists
! PROVIDE ezfio_filename
!
!
! if (mpi_master) then
! ! Coefs
! call ezfio_has_mo_basis_mo_coef_real(exists_re)
! call ezfio_has_mo_basis_mo_coef_imag(exists_im)
! exists = (exists_re.and.exists_im)
! endif
! IRP_IF MPI_DEBUG
! print *, irp_here, mpi_rank
! call MPI_BARRIER(MPI_COMM_WORLD, ierr)
! IRP_ENDIF
! IRP_IF MPI
! include 'mpif.h'
! integer :: ierr
! call MPI_BCAST(exists, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
! if (ierr /= MPI_SUCCESS) then
! stop 'Unable to read mo_coef_real/imag with MPI'
! endif
! IRP_ENDIF
!
! if (exists) then
! if (mpi_master) then
! allocate(buffer_re(ao_num,mo_num),buffer_im(ao_num,mo_num))
! call ezfio_get_mo_basis_mo_coef_real(buffer_re)
! call ezfio_get_mo_basis_mo_coef_imag(buffer_im)
! write(*,*) 'Read mo_coef_real/imag'
! do i=1,mo_num
! do j=1,ao_num
! mo_coef_complex(j,i) = dcmplx(buffer_re(j,i),buffer_im(j,i))
! enddo
! enddo
! deallocate(buffer_re,buffer_im)
! endif
! IRP_IF MPI
! call MPI_BCAST( mo_coef_complex, mo_num*ao_num, MPI_DOUBLE_COMPLEX, 0, MPI_COMM_WORLD, ierr)
! if (ierr /= MPI_SUCCESS) then
! stop 'Unable to read mo_coef_real with MPI'
! endif
! IRP_ENDIF
! else
! ! Orthonormalized AO basis
! do i=1,mo_num
! do j=1,ao_num
! mo_coef_complex(j,i) = ao_ortho_canonical_coef_complex(j,i)
! enddo
! enddo
! endif
!END_PROVIDER
BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ] BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -82,7 +19,6 @@ BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ]
logical :: exists logical :: exists
PROVIDE ezfio_filename PROVIDE ezfio_filename
if (mpi_master) then if (mpi_master) then
! Coefs ! Coefs
call ezfio_has_mo_basis_mo_coef_complex(exists) call ezfio_has_mo_basis_mo_coef_complex(exists)
@ -121,73 +57,6 @@ BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ]
endif endif
END_PROVIDER END_PROVIDER
! BEGIN_PROVIDER [ double precision, mo_coef_real, (ao_num,mo_num) ]
!&BEGIN_PROVIDER [ double precision, mo_coef_imag, (ao_num,mo_num) ]
!&BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ]
! implicit none
! BEGIN_DOC
! ! Molecular orbital coefficients on |AO| basis set
! !
! ! mo_coef_imag(i,j) = coefficient of the i-th |AO| on the jth |MO|
! !
! ! mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
! END_DOC
! integer :: i, j
! double precision, allocatable :: buffer_re(:,:),buffer_im(:,:)
! logical :: exists_re,exists_im,exists
! PROVIDE ezfio_filename
!
!
! if (mpi_master) then
! ! Coefs
! call ezfio_has_mo_basis_mo_coef_real(exists_re)
! call ezfio_has_mo_basis_mo_coef_imag(exists_im)
! exists = (exists_re.and.exists_im)
! endif
! IRP_IF MPI_DEBUG
! print *, irp_here, mpi_rank
! call MPI_BARRIER(MPI_COMM_WORLD, ierr)
! IRP_ENDIF
! IRP_IF MPI
! include 'mpif.h'
! integer :: ierr
! call MPI_BCAST(exists, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
! if (ierr /= MPI_SUCCESS) then
! stop 'Unable to read mo_coef_real/imag with MPI'
! endif
! IRP_ENDIF
!
! if (exists) then
! if (mpi_master) then
! call ezfio_get_mo_basis_mo_coef_real(mo_coef_real)
! call ezfio_get_mo_basis_mo_coef_imag(mo_coef_imag)
! write(*,*) 'Read mo_coef_real/imag'
! endif
! IRP_IF MPI
! call MPI_BCAST( mo_coef_real, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
! if (ierr /= MPI_SUCCESS) then
! stop 'Unable to read mo_coef_real with MPI'
! endif
! call MPI_BCAST( mo_coef_imag, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
! if (ierr /= MPI_SUCCESS) then
! stop 'Unable to read mo_coef_imag with MPI'
! endif
! IRP_ENDIF
! do i=1,mo_num
! do j=1,ao_num
! mo_coef_complex(j,i) = dcmplx(mo_coef_real(j,i),mo_coef_imag(j,i))
! enddo
! enddo
! else
! ! Orthonormalized AO basis
! do i=1,mo_num
! do j=1,ao_num
! mo_coef_complex(j,i) = ao_ortho_canonical_coef_complex(j,i)
! enddo
! enddo
! endif
!END_PROVIDER
BEGIN_PROVIDER [ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num) ] BEGIN_PROVIDER [ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num) ]
implicit none implicit none
@ -201,6 +70,27 @@ BEGIN_PROVIDER [ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num)
mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), & mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), &
mo_coef_in_ao_ortho_basis_complex, size(mo_coef_in_ao_ortho_basis_complex,1)) mo_coef_in_ao_ortho_basis_complex, size(mo_coef_in_ao_ortho_basis_complex,1))
END_PROVIDER
BEGIN_PROVIDER [ complex*16, mo_coef_complex_kpts, (ao_num_per_kpt, mo_num_per_kpt, kpt_num) ]
implicit none
BEGIN_DOC
! nonzero blocks of |MO| coefficients
!
END_DOC
integer :: i,j,k, mo_shft, ao_shft
mo_coef_complex_kpts = (0.d0,0.d0)
do k=1,kpt_num
mo_shft = (k-1)*mo_num_per_kpt
ao_shft = (k-1)*ao_num_per_kpt
do i=1,mo_num_per_kpt
do j=1,ao_num_per_kpt
mo_coef_complex_kpts(j,i,k) = mo_coef_complex(j+ao_shft,i+mo_shft)
enddo
enddo
enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ complex*16, mo_coef_transp_complex, (mo_num,ao_num) ] BEGIN_PROVIDER [ complex*16, mo_coef_transp_complex, (mo_num,ao_num) ]

12
src/mo_two_e_ints/EZFIO.cfg
View File

@ -17,15 +17,9 @@ doc: Read/Write df |MO| integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: None default: None
[df_mo_integrals_real] [df_mo_integrals_complex]
type: double precision type: double precision
doc: Real part of the df integrals over MOs doc: Complex df integrals over MOs
size: (mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,ao_two_e_ints.df_num,nuclei.kpt_pair_num) size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,ao_two_e_ints.df_num,nuclei.kpt_pair_num)
interface: ezfio
[df_mo_integrals_imag]
type: double precision
doc: Imaginary part of the df integrals over MOs
size: (mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,ao_two_e_ints.df_num,nuclei.kpt_pair_num)
interface: ezfio interface: ezfio

256
src/mo_two_e_ints/df_mo_ints.irp.f
View File

@ -1,50 +1,238 @@
BEGIN_PROVIDER [double precision, df_mo_integrals_real, (mo_num_per_kpt,mo_num_per_kpt,df_num,kpt_pair_num)] BEGIN_PROVIDER [complex*16, df_mo_integrals_complex, (mo_num_per_kpt,mo_num_per_kpt,df_num,kpt_pair_num)]
&BEGIN_PROVIDER [double precision, df_mo_integrals_imag, (mo_num_per_kpt,mo_num_per_kpt,df_num,kpt_pair_num)]
&BEGIN_PROVIDER [complex*16, df_mo_integrals_complex, (mo_num_per_kpt,mo_num_per_kpt,df_num,kpt_pair_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! df AO integrals ! df MO integrals
END_DOC END_DOC
integer :: i,j,k,l integer :: i,j,k,l
if (read_df_mo_integrals) then if (read_df_mo_integrals) then
df_mo_integrals_real = 0.d0 call ezfio_get_mo_two_e_ints_df_mo_integrals_complex(df_mo_integrals_complex)
df_mo_integrals_imag = 0.d0 print *, 'df MO integrals read from disk'
call ezfio_get_mo_two_e_ints_df_mo_integrals_real(df_mo_integrals_real)
call ezfio_get_mo_two_e_ints_df_mo_integrals_imag(df_mo_integrals_imag)
print *, 'df AO integrals read from disk'
do l=1,kpt_pair_num
do k=1,df_num
do j=1,mo_num_per_kpt
do i=1,mo_num_per_kpt
df_mo_integrals_complex(i,j,k,l) = dcmplx(df_mo_integrals_real(i,j,k,l), &
df_mo_integrals_imag(i,j,k,l))
enddo
enddo
enddo
enddo
else else
call df_mo_from_df_ao(df_mo_integrals_complex,df_ao_integrals_complex,mo_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num) call df_mo_from_df_ao(df_mo_integrals_complex,df_ao_integrals_complex,mo_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)
endif endif
if (write_df_mo_integrals) then if (write_df_mo_integrals) then
do l=1,kpt_pair_num call ezfio_set_mo_two_e_ints_df_mo_integrals_complex(df_mo_integrals_complex)
do k=1,df_num print *, 'df MO integrals written to disk'
do j=1,mo_num_per_kpt
do i=1,mo_num_per_kpt
df_mo_integrals_real(i,j,k,l) = dble(df_mo_integrals_complex(i,j,k,l))
df_mo_integrals_imag(i,j,k,l) = dimag(df_mo_integrals_complex(i,j,k,l))
enddo
enddo
enddo
enddo
call ezfio_set_mo_two_e_ints_df_mo_integrals_real(df_mo_integrals_real)
call ezfio_set_mo_two_e_ints_df_mo_integrals_imag(df_mo_integrals_imag)
print *, 'df AO integrals written to disk'
endif endif
END_PROVIDER END_PROVIDER
subroutine mo_map_fill_from_df
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(:,:,:), 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 :: 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))
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
!$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2, &
!$OMP ints_ik, ints_ikjl, i_mo, j_mo, 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) &
!$OMP SHARED(size_buffer, kpt_num, df_num, mo_num_per_kpt, mo_num_kpt_2, &
!$OMP kl,kj,kjkl2,ints_jl, &
!$OMP kconserv, df_mo_integrals_complex, mo_integrals_threshold, mo_integrals_map, mo_integrals_map_2)
allocate( &
ints_ik(mo_num_per_kpt,mo_num_per_kpt,df_num), &
ints_ikjl(mo_num_per_kpt,mo_num_per_kpt,mo_num_per_kpt,mo_num_per_kpt), &
buffer_i_1(size_buffer), &
buffer_i_2(size_buffer), &
buffer_values_1(size_buffer), &
buffer_values_2(size_buffer) &
)
!$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_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
call zgemm('N','T', mo_num_kpt_2, mo_num_kpt_2, df_num, &
(1.d0,0.d0), ints_ik, mo_num_kpt_2, &
ints_jl, mo_num_kpt_2, &
(0.d0,0.d0), ints_ikjl, mo_num_kpt_2)
n_integrals_1=0
n_integrals_2=0
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 = ints_ikjl(ii,ik,ij,il)
! 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
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
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(mo_integrals_map),'+',map_mb(mo_integrals_map_2),'MB'
endif
enddo !kl
deallocate( ints_jl )
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_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
subroutine df_mo_from_df_ao(df_mo,df_ao,n_mo,n_ao,n_df,n_k_pairs) subroutine df_mo_from_df_ao(df_mo,df_ao,n_mo,n_ao,n_df,n_k_pairs)
use map_module use map_module
implicit none implicit none
@ -70,9 +258,9 @@ subroutine df_mo_from_df_ao(df_mo,df_ao,n_mo,n_ao,n_df,n_k_pairs)
) )
do kl=1, kpt_num do kl=1, kpt_num
coef_l = mo_coef_kpts(:,:,kl) coef_l = mo_coef_complex_kpts(:,:,kl)
do kj=1, kl do kj=1, kl
coef_j = mo_coef_kpts(:,:,kj) coef_j = mo_coef_complex_kpts(:,:,kj)
kjkl2 = kj+shiftr(kl*kl-kl,1) kjkl2 = kj+shiftr(kl*kl-kl,1)
do mu=1, df_num do mu=1, df_num
ints_jl = df_ao(:,:,mu,kjkl2) ints_jl = df_ao(:,:,mu,kjkl2)

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

@ -41,6 +41,10 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_complex_2',mo_integrals_map_2) call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_complex_2',mo_integrals_map_2)
print*, 'MO integrals provided (periodic)' print*, 'MO integrals provided (periodic)'
return return
else if (read_df_mo_integrals) then
PROVIDE df_mo_integrals_complex
call mo_map_fill_from_df
return
else else
PROVIDE ao_two_e_integrals_in_map PROVIDE ao_two_e_integrals_in_map
endif endif

138
src/utils_complex/MolPyscfToQPkpts.py
View File

@ -36,6 +36,9 @@ def idx4(i,j,k,l):
def stri4z(i,j,k,l,zr,zi): def stri4z(i,j,k,l,zr,zi):
return (4*'{:5d}'+2*'{:25.16e}').format(i,j,k,l,zr,zi) return (4*'{:5d}'+2*'{:25.16e}').format(i,j,k,l,zr,zi)
def stri2z(i,j,zr,zi):
return (2*'{:5d}'+2*'{:25.16e}').format(i,j,zr,zi)
def strijklikjli4z(i,j,k,l,zr,zi): def strijklikjli4z(i,j,k,l,zr,zi):
return ('{:10d}'+ 2*'{:8d}'+4*'{:5d}'+2*'{:25.16e}').format(idx4(i,j,k,l),idx2_tri((i-1,k-1))+1,idx2_tri((j-1,l-1))+1,i,j,k,l,zr,zi) return ('{:10d}'+ 2*'{:8d}'+4*'{:5d}'+2*'{:25.16e}').format(idx4(i,j,k,l),idx2_tri((i-1,k-1))+1,idx2_tri((j-1,l-1))+1,i,j,k,l,zr,zi)
@ -322,7 +325,7 @@ def pyscf2QP(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
for j in range(i,nao): for j in range(i,nao):
int_ij = intval_kpts_ao[ik,i,j] int_ij = intval_kpts_ao[ik,i,j]
if abs(int_ij) > thresh: if abs(int_ij) > thresh:
outfile.write('%s %s %s %s\n' % (i+shift, j+shift, int_ij.real, int_ij.imag)) outfile.write(stri2z(i+shift, j+shift, int_ij.real, int_ij.imag)+'\n')
if print_mo_ints_mono: if print_mo_ints_mono:
intval_kpts_mo = np.einsum('kim,kij,kjn->kmn',mo_k.conj(),intval_kpts_ao,mo_k) intval_kpts_mo = np.einsum('kim,kij,kjn->kmn',mo_k.conj(),intval_kpts_ao,mo_k)
with open('%s_mo_complex' % name,'w') as outfile: with open('%s_mo_complex' % name,'w') as outfile:
@ -332,7 +335,7 @@ def pyscf2QP(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
for j in range(i,nmo): for j in range(i,nmo):
int_ij = intval_kpts_mo[ik,i,j] int_ij = intval_kpts_mo[ik,i,j]
if abs(int_ij) > thresh: if abs(int_ij) > thresh:
outfile.write('%s %s %s %s\n' % (i+shift, j+shift, int_ij.real, int_ij.imag)) outfile.write(stri2z(i+shift, j+shift, int_ij.real, int_ij.imag)+'\n')
# ___ _ # ___ _
@ -383,7 +386,7 @@ def pyscf2QP(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
for i,i0 in enumerate(dfbasfunc): for i,i0 in enumerate(dfbasfunc):
for j,v in enumerate(i0): for j,v in enumerate(i0):
if (abs(v) > bielec_int_threshold): if (abs(v) > bielec_int_threshold):
outfile.write('%s %s %s %s %s %s\n' % (i+1,j+1,iaux+1,k+1,v.real,v.imag)) outfile.write(stri4z(i+1,j+1,iaux+1,k+1,v.real,v.imag)+'\n')
if print_mo_ints_df: if print_mo_ints_df:
kpair_list=[] kpair_list=[]
@ -400,28 +403,9 @@ def pyscf2QP(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
for i,i0 in enumerate(dfbasfunc): for i,i0 in enumerate(dfbasfunc):
for j,v in enumerate(i0): for j,v in enumerate(i0):
if (abs(v) > bielec_int_threshold): if (abs(v) > bielec_int_threshold):
outfile.write('%s %s %s %s %s %s\n' % (i+1,j+1,iaux+1,k+1,v.real,v.imag)) outfile.write(stri4z(i+1,j+1,iaux+1,k+1,v.real,v.imag)+'\n')
# eri_4d_ao = np.zeros((Nk,nao,Nk,nao,Nk,nao,Nk,nao), dtype=np.complex)
# for d, kd in enumerate(kpts):
# for c, kc in enumerate(kpts):
# if c > d: break
# idx2_cd = idx2_tri(c,d)
# for b, kb in enumerate(kpts):
# if b > d: break
# a = kconserv[b,c,d]
# if idx2_tri(a,b) > idx2_cd: continue
# if ((c==d) and (a>b)): continue
# ka = kpts[a]
# v = mf.with_df.get_ao_eri(kpts=[ka,kb,kc,kd],compact=False).reshape((nao,)*4)
# v *= 1./Nk
# eri_4d_ao[a,:,b,:,c,:,d] = v
#
# eri_4d_ao = eri_4d_ao.reshape([Nk*nao]*4)
if (print_ao_ints_bi): if (print_ao_ints_bi):
print_ao_bi(mf,kconserv,'bielec_ao_complex',bielec_int_threshold) print_ao_bi(mf,kconserv,'bielec_ao_complex',bielec_int_threshold)
if (print_mo_ints_bi): if (print_mo_ints_bi):
@ -446,7 +430,6 @@ def print_mo_bi(mf,kconserv=None,outfilename='W.mo.qp',cas_idx=None,bielec_int_t
kconserv = tools.get_kconserv(cell, kpts) kconserv = tools.get_kconserv(cell, kpts)
with open(outfilename,'w') as outfile: with open(outfilename,'w') as outfile:
pass
for d, kd in enumerate(kpts): for d, kd in enumerate(kpts):
for c, kc in enumerate(kpts): for c, kc in enumerate(kpts):
if c > d: break if c > d: break
@ -458,7 +441,6 @@ def print_mo_bi(mf,kconserv=None,outfilename='W.mo.qp',cas_idx=None,bielec_int_t
#if idx2_tri((a,b)) > idx2_cd: continue #if idx2_tri((a,b)) > idx2_cd: continue
#if ((c==d) and (a>b)): continue #if ((c==d) and (a>b)): continue
ka = kpts[a] ka = kpts[a]
with open(outfilename,'a') as outfile:
eri_4d_mo_kpt = mf.with_df.ao2mo([mo_k[a], mo_k[b], mo_k[c], mo_k[d]], eri_4d_mo_kpt = mf.with_df.ao2mo([mo_k[a], mo_k[b], mo_k[c], mo_k[d]],
[ka,kb,kc,kd],compact=False).reshape((nmo,)*4) [ka,kb,kc,kd],compact=False).reshape((nmo,)*4)
eri_4d_mo_kpt *= 1./Nk eri_4d_mo_kpt *= 1./Nk
@ -477,7 +459,8 @@ def print_mo_bi(mf,kconserv=None,outfilename='W.mo.qp',cas_idx=None,bielec_int_t
if ((jj==ll) and (ii>kk)): break if ((jj==ll) and (ii>kk)): break
v=eri_4d_mo_kpt[i,k,j,l] v=eri_4d_mo_kpt[i,k,j,l]
if (abs(v) > bielec_int_threshold): if (abs(v) > bielec_int_threshold):
outfile.write(stri4z(ii+1,jj+1,kk+1,ll+1,v.real,v.imag)+'\n') outfile.write(stri4z(ii+1,jj+1,kk+1,ll+1,
v.real,v.imag)+'\n')
def print_ao_bi(mf,kconserv=None,outfilename='W.ao.qp',bielec_int_threshold = 1E-8): def print_ao_bi(mf,kconserv=None,outfilename='W.ao.qp',bielec_int_threshold = 1E-8):
@ -492,7 +475,6 @@ def print_ao_bi(mf,kconserv=None,outfilename='W.ao.qp',bielec_int_threshold = 1E
kconserv = tools.get_kconserv(cell, kpts) kconserv = tools.get_kconserv(cell, kpts)
with open(outfilename,'w') as outfile: with open(outfilename,'w') as outfile:
pass
for d, kd in enumerate(kpts): for d, kd in enumerate(kpts):
for c, kc in enumerate(kpts): for c, kc in enumerate(kpts):
if c > d: break if c > d: break
@ -505,8 +487,8 @@ def print_ao_bi(mf,kconserv=None,outfilename='W.ao.qp',bielec_int_threshold = 1E
#if ((c==d) and (a>b)): continue #if ((c==d) and (a>b)): continue
ka = kpts[a] ka = kpts[a]
with open(outfilename,'a') as outfile: eri_4d_ao_kpt = mf.with_df.get_ao_eri(kpts=[ka,kb,kc,kd],
eri_4d_ao_kpt = mf.with_df.get_ao_eri(kpts=[ka,kb,kc,kd],compact=False).reshape((nao,)*4) compact=False).reshape((nao,)*4)
eri_4d_ao_kpt *= 1./Nk eri_4d_ao_kpt *= 1./Nk
for l in range(nao): for l in range(nao):
ll=l+d*nao ll=l+d*nao
@ -523,7 +505,8 @@ def print_ao_bi(mf,kconserv=None,outfilename='W.ao.qp',bielec_int_threshold = 1E
if ((jj==ll) and (ii>kk)): break if ((jj==ll) and (ii>kk)): break
v=eri_4d_ao_kpt[i,k,j,l] v=eri_4d_ao_kpt[i,k,j,l]
if (abs(v) > bielec_int_threshold): if (abs(v) > bielec_int_threshold):
outfile.write(stri4z(ii+1,jj+1,kk+1,ll+1,v.real,v.imag)+'\n') outfile.write(stri4z(ii+1,jj+1,kk+1,ll+1,
v.real,v.imag)+'\n')
@ -640,7 +623,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
for j in range(nmo): for j in range(nmo):
cij = c_kpts[ik,i,j] cij = c_kpts[ik,i,j]
if abs(cij) > mo_coef_threshold: if abs(cij) > mo_coef_threshold:
outfile.write('%s %s %s %s\n' % (i+shift1, j+shift2, cij.real, cij.imag)) outfile.write(stri2z(i+shift1, j+shift2, cij.real, cij.imag)+'\n')
# ___ # ___
# | ._ _|_ _ _ ._ _. | _ |\/| _ ._ _ # | ._ _|_ _ _ ._ _. | _ |\/| _ ._ _
@ -679,7 +662,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
for j in range(i,nao): for j in range(i,nao):
int_ij = intval_kpts_ao[ik,i,j] int_ij = intval_kpts_ao[ik,i,j]
if abs(int_ij) > thresh: if abs(int_ij) > thresh:
outfile.write('%s %s %s %s\n' % (i+shift, j+shift, int_ij.real, int_ij.imag)) outfile.write(stri2z(i+shift, j+shift, int_ij.real, int_ij.imag)+'\n')
if print_mo_ints_mono: if print_mo_ints_mono:
intval_kpts_mo = np.einsum('kim,kij,kjn->kmn',mo_k.conj(),intval_kpts_ao,mo_k) intval_kpts_mo = np.einsum('kim,kij,kjn->kmn',mo_k.conj(),intval_kpts_ao,mo_k)
with open('%s_mo.qp' % name,'w') as outfile: with open('%s_mo.qp' % name,'w') as outfile:
@ -689,7 +672,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
for j in range(i,nmo): for j in range(i,nmo):
int_ij = intval_kpts_mo[ik,i,j] int_ij = intval_kpts_mo[ik,i,j]
if abs(int_ij) > thresh: if abs(int_ij) > thresh:
outfile.write('%s %s %s %s\n' % (i+shift, j+shift, int_ij.real, int_ij.imag)) outfile.write(stri2z(i+shift, j+shift, int_ij.real, int_ij.imag)+'\n')
# ___ _ # ___ _
@ -749,7 +732,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
for i,i0 in enumerate(dfbasfunc): for i,i0 in enumerate(dfbasfunc):
for j,v in enumerate(i0): for j,v in enumerate(i0):
if (abs(v) > bielec_int_threshold): if (abs(v) > bielec_int_threshold):
outfile.write('%s %s %s %s %s %s\n' % (i+1,j+1,iaux+1,k+1,v.real,v.imag)) outfile.write(stri4z(i+1,j+1,iaux+1,k+1,v.real,v.imag)+'\n')
df_ao_tmp[i,j,iaux,k]=v df_ao_tmp[i,j,iaux,k]=v
qph5.create_dataset('ao_two_e_ints/df_ao_integrals_real',data=df_ao_tmp.real) qph5.create_dataset('ao_two_e_ints/df_ao_integrals_real',data=df_ao_tmp.real)
@ -771,92 +754,15 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
for i,i0 in enumerate(dfbasfunc): for i,i0 in enumerate(dfbasfunc):
for j,v in enumerate(i0): for j,v in enumerate(i0):
if (abs(v) > bielec_int_threshold): if (abs(v) > bielec_int_threshold):
outfile.write('%s %s %s %s %s %s\n' % (i+1,j+1,iaux+1,k+1,v.real,v.imag)) outfile.write(stri4z(i+1,j+1,iaux+1,k+1,v.real,v.imag)+'\n')
df_mo_tmp[i,j,iaux,k]=v df_mo_tmp[i,j,iaux,k]=v
qph5.create_dataset('mo_two_e_ints/df_mo_integrals_real',data=df_mo_tmp.real) qph5.create_dataset('mo_two_e_ints/df_mo_integrals_real',data=df_mo_tmp.real)
qph5.create_dataset('mo_two_e_ints/df_mo_integrals_imag',data=df_mo_tmp.imag) qph5.create_dataset('mo_two_e_ints/df_mo_integrals_imag',data=df_mo_tmp.imag)
if (print_ao_ints_bi):
print_ao_bi(mf,kconserv,'W.qp',bielec_int_threshold)
# eri_4d_ao = np.zeros((Nk,nao,Nk,nao,Nk,nao,Nk,nao), dtype=np.complex) if (print_mo_ints_bi):
# for d, kd in enumerate(kpts): print_mo_bi(mf,kconserv,'W.mo.qp',cas_idx,bielec_int_threshold)
# for c, kc in enumerate(kpts):
# if c > d: break
# idx2_cd = idx2_tri(c,d)
# for b, kb in enumerate(kpts):
# if b > d: break
# a = kconserv[b,c,d]
# if idx2_tri(a,b) > idx2_cd: continue
# if ((c==d) and (a>b)): continue
# ka = kpts[a]
# v = mf.with_df.get_ao_eri(kpts=[ka,kb,kc,kd],compact=False).reshape((nao,)*4)
# v *= 1./Nk
# eri_4d_ao[a,:,b,:,c,:,d] = v
#
# eri_4d_ao = eri_4d_ao.reshape([Nk*nao]*4)
if (print_ao_ints_bi or print_mo_ints_bi):
if print_ao_ints_bi:
with open('W.qp','w') as outfile:
pass
if print_mo_ints_bi:
with open('W_mo.qp','w') as outfile:
pass
for d, kd in enumerate(kpts):
for c, kc in enumerate(kpts):
if c > d: break
idx2_cd = idx2_tri((c,d))
for b, kb in enumerate(kpts):
if b > d: break
a = kconserv[b,c,d]
#if idx2_tri((a,b)) > idx2_cd: continue
if a > d: continue
#if ((c==d) and (a>b)): continue
ka = kpts[a]
if print_ao_ints_bi:
with open('W.qp','a') as outfile:
eri_4d_ao_kpt = mf.with_df.get_ao_eri(kpts=[ka,kb,kc,kd],compact=False).reshape((nao,)*4)
eri_4d_ao_kpt *= 1./Nk
for l in range(nao):
ll=l+d*nao
for j in range(nao):
jj=j+c*nao
if jj>ll: break
idx2_jjll = idx2_tri((jj,ll))
for k in range(nao):
kk=k+b*nao
if kk>ll: break
for i in range(nao):
ii=i+a*nao
if idx2_tri((ii,kk)) > idx2_jjll: break
if ((jj==ll) and (ii>kk)): break
v=eri_4d_ao_kpt[i,k,j,l]
if (abs(v) > bielec_int_threshold):
outfile.write('%s %s %s %s %s %s\n' % (ii+1,jj+1,kk+1,ll+1,v.real,v.imag))
if print_mo_ints_bi:
with open('W_mo.qp','a') as outfile:
eri_4d_mo_kpt = mf.with_df.ao2mo([mo_k[a], mo_k[b], mo_k[c], mo_k[d]],
[ka,kb,kc,kd],compact=False).reshape((nmo,)*4)
eri_4d_mo_kpt *= 1./Nk
for l in range(nmo):
ll=l+d*nmo
for j in range(nmo):
jj=j+c*nmo
if jj>ll: break
idx2_jjll = idx2_tri((jj,ll))
for k in range(nmo):
kk=k+b*nmo
if kk>ll: break
for i in range(nmo):
ii=i+a*nmo
if idx2_tri((ii,kk)) > idx2_jjll: break
if ((jj==ll) and (ii>kk)): break
v=eri_4d_mo_kpt[i,k,j,l]
if (abs(v) > bielec_int_threshold):
outfile.write('%s %s %s %s %s %s\n' % (ii+1,jj+1,kk+1,ll+1,v.real,v.imag))

1
src/utils_complex/NEED
View File

@ -1,2 +1,3 @@
ao_two_e_ints ao_two_e_ints
ao_one_e_ints ao_one_e_ints
mo_two_e_ints

18
src/utils_complex/create_ezfio_complex_3idx.py
View File

@ -21,9 +21,6 @@ ezfio.set_nuclei_kpt_num(kpt_num)
kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2 kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2
ezfio.set_nuclei_kpt_pair_num(kpt_pair_num) ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
# should this be in ao_basis? ao_two_e_ints?
df_num = qph5['ao_two_e_ints'].attrs['df_num']
ezfio.set_ao_two_e_ints_df_num(df_num)
# these are totals (kpt_num * num_per_kpt) # these are totals (kpt_num * num_per_kpt)
# need to change if we want to truncate orbital space within pyscf # need to change if we want to truncate orbital space within pyscf
@ -139,14 +136,25 @@ ezfio.set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read') ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read')
ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read') ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
# should this be in ao_basis? ao_two_e_ints?
if 'ao_two_e_ints' in qph5.keys():
df_num = qph5['ao_two_e_ints'].attrs['df_num']
ezfio.set_ao_two_e_ints_df_num(df_num)
if 'df_ao_integrals_real' in qph5['ao_two_e_ints'].keys():
dfao_re0=qph5['ao_two_e_ints/df_ao_integrals_real'][()].transpose((3,2,1,0)) dfao_re0=qph5['ao_two_e_ints/df_ao_integrals_real'][()].transpose((3,2,1,0))
dfao_im0=qph5['ao_two_e_ints/df_ao_integrals_imag'][()].transpose((3,2,1,0)) dfao_im0=qph5['ao_two_e_ints/df_ao_integrals_imag'][()].transpose((3,2,1,0))
#ezfio.set_ao_two_e_ints_df_ao_integrals_real(dfao_re.tolist())
#ezfio.set_ao_two_e_ints_df_ao_integrals_imag(dfao_im.tolist())
dfao_cmplx0 = np.stack((dfao_re0,dfao_im0),axis=-1).tolist() dfao_cmplx0 = np.stack((dfao_re0,dfao_im0),axis=-1).tolist()
ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_cmplx0) ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_cmplx0)
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read') ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
if 'mo_two_e_ints' in qph5.keys():
df_num = qph5['ao_two_e_ints'].attrs['df_num']
dfmo_re0=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0))
dfmo_im0=qph5['mo_two_e_ints/df_mo_integrals_imag'][()].transpose((3,2,1,0))
dfmo_cmplx0 = np.stack((dfmo_re0,dfmo_im0),axis=-1).tolist()
ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_cmplx0)
ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
#TODO: add check and only do this if ints exist #TODO: add check and only do this if ints exist
#dfmo_re=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0)).tolist() #dfmo_re=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0)).tolist()