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cleaning after dev merge

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This commit is contained in:
Kevin Gasperich 2020-06-17 13:16:00 -05:00
parent 7b62b1be2e
commit 7ae3ab4379
7 changed files with 186 additions and 188 deletions
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2
src/ao_one_e_ints/screening.irp.f
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@ -3,7 +3,7 @@ logical function ao_one_e_integral_zero(i,k)
integer, intent(in) :: i,k integer, intent(in) :: i,k
ao_one_e_integral_zero = .False. ao_one_e_integral_zero = .False.
if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then if (.not.((io_ao_integrals_overlap/='None').or.is_complex)) then
if (ao_overlap_abs(i,k) < ao_integrals_threshold) then if (ao_overlap_abs(i,k) < ao_integrals_threshold) then
ao_one_e_integral_zero = .True. ao_one_e_integral_zero = .True.
return return

260
src/ao_two_e_ints/map_integrals.irp.f
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@ -217,111 +217,111 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
result = tmp result = tmp
end end
BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ] !BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ]
implicit none ! implicit none
BEGIN_DOC ! BEGIN_DOC
! Cache of AO integrals for fast access ! ! Cache of AO integrals for fast access
END_DOC ! END_DOC
PROVIDE ao_two_e_integrals_in_map ! PROVIDE ao_two_e_integrals_in_map
integer :: i,j,k,l,ii ! integer :: i,j,k,l,ii
integer(key_kind) :: idx1, idx2 ! integer(key_kind) :: idx1, idx2
real(integral_kind) :: tmp_re, tmp_im ! real(integral_kind) :: tmp_re, tmp_im
integer(key_kind) :: idx_re,idx_im ! integer(key_kind) :: idx_re,idx_im
complex(integral_kind) :: integral ! complex(integral_kind) :: integral
!
!
! !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx1,idx2,tmp_re,tmp_im,idx_re,idx_im,ii,integral)
! do l=ao_integrals_cache_min,ao_integrals_cache_max
! do k=ao_integrals_cache_min,ao_integrals_cache_max
! do j=ao_integrals_cache_min,ao_integrals_cache_max
! do i=ao_integrals_cache_min,ao_integrals_cache_max
! !DIR$ FORCEINLINE
! call two_e_integrals_index_2fold(i,j,k,l,idx1)
! !DIR$ FORCEINLINE
! call two_e_integrals_index_2fold(k,l,i,j,idx2)
! idx_re = min(idx1,idx2)
! idx_im = max(idx1,idx2)
! !DIR$ FORCEINLINE
! call map_get(ao_integrals_map,idx_re,tmp_re)
! if (idx_re /= idx_im) then
! call map_get(ao_integrals_map,idx_im,tmp_im)
! if (idx1 < idx2) then
! integral = dcmplx(tmp_re,tmp_im)
! else
! integral = dcmplx(tmp_re,-tmp_im)
! endif
! else
! tmp_im = 0.d0
! integral = dcmplx(tmp_re,tmp_im)
! endif
!
! 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)
! ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
! ao_integrals_cache_periodic(ii) = integral
! enddo
! enddo
! enddo
! enddo
! !$OMP END PARALLEL DO
!
!END_PROVIDER
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx1,idx2,tmp_re,tmp_im,idx_re,idx_im,ii,integral) !complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result)
do l=ao_integrals_cache_min,ao_integrals_cache_max ! use map_module
do k=ao_integrals_cache_min,ao_integrals_cache_max ! implicit none
do j=ao_integrals_cache_min,ao_integrals_cache_max ! BEGIN_DOC
do i=ao_integrals_cache_min,ao_integrals_cache_max ! ! Gets one AO bi-electronic integral from the AO map
!DIR$ FORCEINLINE ! END_DOC
call two_e_integrals_index_2fold(i,j,k,l,idx1) ! integer, intent(in) :: i,j,k,l
!DIR$ FORCEINLINE ! integer(key_kind) :: idx1,idx2
call two_e_integrals_index_2fold(k,l,i,j,idx2) ! real(integral_kind) :: tmp_re, tmp_im
idx_re = min(idx1,idx2) ! integer(key_kind) :: idx_re,idx_im
idx_im = max(idx1,idx2) ! type(map_type), intent(inout) :: map
!DIR$ FORCEINLINE ! integer :: ii
call map_get(ao_integrals_map,idx_re,tmp_re) ! complex(integral_kind) :: tmp
if (idx_re /= idx_im) then ! PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min
call map_get(ao_integrals_map,idx_im,tmp_im) ! !DIR$ FORCEINLINE
if (idx1 < idx2) then ! logical, external :: ao_two_e_integral_zero
integral = dcmplx(tmp_re,tmp_im) ! if (ao_two_e_integral_zero(i,j,k,l)) then
else ! tmp = (0.d0,0.d0)
integral = dcmplx(tmp_re,-tmp_im) ! else
endif ! ii = l-ao_integrals_cache_min
else ! ii = ior(ii, k-ao_integrals_cache_min)
tmp_im = 0.d0 ! ii = ior(ii, j-ao_integrals_cache_min)
integral = dcmplx(tmp_re,tmp_im) ! ii = ior(ii, i-ao_integrals_cache_min)
endif ! if (iand(ii, -64) /= 0) then
! !DIR$ FORCEINLINE
ii = l-ao_integrals_cache_min ! call two_e_integrals_index_2fold(i,j,k,l,idx1)
ii = ior( shiftl(ii,6), k-ao_integrals_cache_min) ! !DIR$ FORCEINLINE
ii = ior( shiftl(ii,6), j-ao_integrals_cache_min) ! call two_e_integrals_index_2fold(k,l,i,j,idx2)
ii = ior( shiftl(ii,6), i-ao_integrals_cache_min) ! idx_re = min(idx1,idx2)
ao_integrals_cache_periodic(ii) = integral ! idx_im = max(idx1,idx2)
enddo ! !DIR$ FORCEINLINE
enddo ! call map_get(ao_integrals_map,idx_re,tmp_re)
enddo ! if (idx_re /= idx_im) then
enddo ! call map_get(ao_integrals_map,idx_im,tmp_im)
!$OMP END PARALLEL DO ! if (idx1 < idx2) then
! tmp = dcmplx(tmp_re,tmp_im)
END_PROVIDER ! else
! tmp = dcmplx(tmp_re,-tmp_im)
! endif
complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result) ! else
use map_module ! tmp_im = 0.d0
implicit none ! tmp = dcmplx(tmp_re,tmp_im)
BEGIN_DOC ! endif
! Gets one AO bi-electronic integral from the AO map ! else
END_DOC ! ii = l-ao_integrals_cache_min
integer, intent(in) :: i,j,k,l ! ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
integer(key_kind) :: idx1,idx2 ! ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
real(integral_kind) :: tmp_re, tmp_im ! ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
integer(key_kind) :: idx_re,idx_im ! tmp = ao_integrals_cache_periodic(ii)
type(map_type), intent(inout) :: map ! endif
integer :: ii ! result = tmp
complex(integral_kind) :: tmp ! endif
PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min !end
!DIR$ FORCEINLINE
logical, external :: ao_two_e_integral_zero
if (ao_two_e_integral_zero(i,j,k,l)) then
tmp = (0.d0,0.d0)
else
ii = l-ao_integrals_cache_min
ii = ior(ii, k-ao_integrals_cache_min)
ii = ior(ii, j-ao_integrals_cache_min)
ii = ior(ii, i-ao_integrals_cache_min)
if (iand(ii, -64) /= 0) then
!DIR$ FORCEINLINE
call two_e_integrals_index_2fold(i,j,k,l,idx1)
!DIR$ FORCEINLINE
call two_e_integrals_index_2fold(k,l,i,j,idx2)
idx_re = min(idx1,idx2)
idx_im = max(idx1,idx2)
!DIR$ FORCEINLINE
call map_get(ao_integrals_map,idx_re,tmp_re)
if (idx_re /= idx_im) then
call map_get(ao_integrals_map,idx_im,tmp_im)
if (idx1 < idx2) then
tmp = dcmplx(tmp_re,tmp_im)
else
tmp = dcmplx(tmp_re,-tmp_im)
endif
else
tmp_im = 0.d0
tmp = dcmplx(tmp_re,tmp_im)
endif
else
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)
ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
tmp = ao_integrals_cache_periodic(ii)
endif
result = tmp
endif
end
subroutine get_ao_two_e_integrals(j,k,l,sze,out_val) subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
@ -353,33 +353,33 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
end end
subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val) !subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
use map_module ! use map_module
BEGIN_DOC ! BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map . ! ! Gets multiple AO bi-electronic integral from the AO map .
! All i are retrieved for j,k,l fixed. ! ! All i are retrieved for j,k,l fixed.
! physicist convention : <ij|kl> ! ! physicist convention : <ij|kl>
END_DOC ! END_DOC
implicit none ! implicit none
integer, intent(in) :: j,k,l, sze ! integer, intent(in) :: j,k,l, sze
complex(integral_kind), intent(out) :: out_val(sze) ! complex(integral_kind), intent(out) :: out_val(sze)
!
integer :: i ! integer :: i
integer(key_kind) :: hash ! integer(key_kind) :: hash
logical, external :: ao_one_e_integral_zero ! logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_in_map ao_integrals_map ! PROVIDE ao_two_e_integrals_in_map ao_integrals_map
!
if (ao_one_e_integral_zero(j,l)) then ! if (ao_one_e_integral_zero(j,l)) then
out_val = 0.d0 ! out_val = 0.d0
return ! return
endif ! endif
!
double precision :: get_ao_two_e_integral ! double precision :: get_ao_two_e_integral
do i=1,sze ! do i=1,sze
out_val(i) = get_ao_two_e_integral(i,j,k,l,ao_integrals_map) ! out_val(i) = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
enddo ! enddo
!
end !end
subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int) subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
use map_module use map_module

78
src/ao_two_e_ints/map_integrals_cplx.irp.f
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@ -343,9 +343,8 @@ complex*16 function get_ao_two_e_integral_complex(i,j,k,l,map,map2) result(resul
! a.le.c, b.le.d, tri(a,c).le.tri(b,d) ! a.le.c, b.le.d, tri(a,c).le.tri(b,d)
PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_complex ao_integrals_cache_min PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_complex ao_integrals_cache_min
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
! if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then !logical, external :: ao_two_e_integral_zero
! tmp = (0.d0,0.d0) !if (ao_two_e_integral_zero(i,j,k,l)) then
! else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
! tmp = (0.d0,0.d0) ! tmp = (0.d0,0.d0)
!else !else
if (.True.) then if (.True.) then
@ -362,8 +361,8 @@ complex*16 function get_ao_two_e_integral_complex(i,j,k,l,map,map2) result(resul
ii = ior( shiftl(ii,6), i-ao_integrals_cache_min) ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
tmp = ao_integrals_cache_complex(ii) tmp = ao_integrals_cache_complex(ii)
endif endif
result = tmp
endif endif
result = tmp
end end
@ -380,14 +379,13 @@ subroutine get_ao_two_e_integrals_complex(j,k,l,sze,out_val)
integer :: i integer :: i
integer(key_kind) :: hash integer(key_kind) :: hash
double precision :: thresh !logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_in_map ao_integrals_map PROVIDE ao_two_e_integrals_in_map ao_integrals_map
thresh = ao_integrals_threshold
if (ao_overlap_abs(j,l) < thresh) then !if (ao_one_e_integral_zero(j,l)) then
out_val = (0.d0,0.d0) ! out_val = (0.d0,0.d0)
return ! return
endif !endif
complex*16 :: get_ao_two_e_integral_complex complex*16 :: get_ao_two_e_integral_complex
do i=1,sze do i=1,sze
@ -397,17 +395,17 @@ subroutine get_ao_two_e_integrals_complex(j,k,l,sze,out_val)
end end
subroutine get_ao_two_e_integrals_non_zero_complex(j,k,l,sze,out_val,out_val_index,non_zero_int) subroutine get_ao_two_e_integrals_non_zero_complex(j,k,l,sze,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! All non-zero i are retrieved for j,k,l fixed.
END_DOC
integer, intent(in) :: j,k,l, sze
complex(integral_kind), intent(out) :: out_val(sze)
integer, intent(out) :: out_val_index(sze),non_zero_int
print*,'not implemented for periodic',irp_here print*,'not implemented for periodic',irp_here
stop -1 stop -1
! use map_module
! implicit none
! BEGIN_DOC
! ! Gets multiple AO bi-electronic integral from the AO map .
! ! All non-zero i are retrieved for j,k,l fixed.
! END_DOC
! integer, intent(in) :: j,k,l, sze
! real(integral_kind), intent(out) :: out_val(sze)
! integer, intent(out) :: out_val_index(sze),non_zero_int
! !
! integer :: i ! integer :: i
! integer(key_kind) :: hash ! integer(key_kind) :: hash
@ -445,18 +443,18 @@ end
subroutine get_ao_two_e_integrals_non_zero_jl_complex(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int) subroutine get_ao_two_e_integrals_non_zero_jl_complex(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! All non-zero i are retrieved for j,k,l fixed.
END_DOC
double precision, intent(in) :: thresh
integer, intent(in) :: j,l, sze,sze_max
complex(integral_kind), intent(out) :: out_val(sze_max)
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
print*,'not implemented for periodic',irp_here print*,'not implemented for periodic',irp_here
stop -1 stop -1
! use map_module
! implicit none
! BEGIN_DOC
! ! Gets multiple AO bi-electronic integral from the AO map .
! ! All non-zero i are retrieved for j,k,l fixed.
! END_DOC
! double precision, intent(in) :: thresh
! integer, intent(in) :: j,l, sze,sze_max
! real(integral_kind), intent(out) :: out_val(sze_max)
! integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
! !
! integer :: i,k ! integer :: i,k
! integer(key_kind) :: hash ! integer(key_kind) :: hash
@ -496,19 +494,19 @@ end
subroutine get_ao_two_e_integrals_non_zero_jl_from_list_complex(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int) subroutine get_ao_two_e_integrals_non_zero_jl_from_list_complex(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
! Gets multiple AO two-electron integrals from the AO map .
! All non-zero i are retrieved for j,k,l fixed.
END_DOC
double precision, intent(in) :: thresh
integer, intent(in) :: sze_max
integer, intent(in) :: j,l, n_list,list(2,sze_max)
complex(integral_kind), intent(out) :: out_val(sze_max)
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
print*,'not implemented for periodic',irp_here print*,'not implemented for periodic',irp_here
stop -1 stop -1
! use map_module
! implicit none
! BEGIN_DOC
! ! Gets multiple AO two-electron integrals from the AO map .
! ! All non-zero i are retrieved for j,k,l fixed.
! END_DOC
! double precision, intent(in) :: thresh
! integer, intent(in) :: sze_max
! integer, intent(in) :: j,l, n_list,list(2,sze_max)
! real(integral_kind), intent(out) :: out_val(sze_max)
! integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
! !
! integer :: i,k ! integer :: i,k
! integer(key_kind) :: hash ! integer(key_kind) :: hash

2
src/ao_two_e_ints/screening.irp.f
View File

@ -3,7 +3,7 @@ logical function ao_two_e_integral_zero(i,j,k,l)
integer, intent(in) :: i,j,k,l integer, intent(in) :: i,j,k,l
ao_two_e_integral_zero = .False. ao_two_e_integral_zero = .False.
if (.not.(read_ao_two_e_integrals.or.is_periodic)) then if (.not.(read_ao_two_e_integrals.or.is_complex)) then
if (ao_overlap_abs(j,l)*ao_overlap_abs(i,k) < ao_integrals_threshold) then if (ao_overlap_abs(j,l)*ao_overlap_abs(i,k) < ao_integrals_threshold) then
ao_two_e_integral_zero = .True. ao_two_e_integral_zero = .True.
return return

16
src/mo_one_e_ints/pot_mo_ints_cplx.irp.f
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@ -6,8 +6,8 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_complex, (mo_num,mo_num)]
integer :: i,j integer :: i,j
print *, 'Providing MO N-e integrals' print *, 'Providing MO N-e integrals'
if (read_mo_integrals_e_n) then if (read_mo_integrals_n_e) then
call ezfio_get_mo_one_e_ints_mo_integrals_e_n_complex(mo_integrals_n_e_complex) call ezfio_get_mo_one_e_ints_mo_integrals_n_e_complex(mo_integrals_n_e_complex)
print *, 'MO N-e integrals read from disk' print *, 'MO N-e integrals read from disk'
else else
print *, 'Providing MO N-e integrals from AO N-e integrals' print *, 'Providing MO N-e integrals from AO N-e integrals'
@ -18,8 +18,8 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_complex, (mo_num,mo_num)]
size(mo_integrals_n_e_complex,1) & size(mo_integrals_n_e_complex,1) &
) )
endif endif
if (write_mo_integrals_e_n) then if (write_mo_integrals_n_e) then
call ezfio_set_mo_one_e_ints_mo_integrals_e_n_complex(mo_integrals_n_e_complex) call ezfio_set_mo_one_e_ints_mo_integrals_n_e_complex(mo_integrals_n_e_complex)
print *, 'MO N-e integrals written to disk' print *, 'MO N-e integrals written to disk'
endif endif
@ -39,8 +39,8 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_kpts, (mo_num_per_kpt,mo_num_per_kp
integer :: i,j integer :: i,j
print *, 'Providing MO N-e integrals' print *, 'Providing MO N-e integrals'
if (read_mo_integrals_e_n) then if (read_mo_integrals_n_e) then
call ezfio_get_mo_one_e_ints_mo_integrals_e_n_kpts(mo_integrals_n_e_kpts) call ezfio_get_mo_one_e_ints_mo_integrals_n_e_kpts(mo_integrals_n_e_kpts)
print *, 'MO N-e integrals read from disk' print *, 'MO N-e integrals read from disk'
else else
print *, 'Providing MO N-e integrals from AO N-e integrals' print *, 'Providing MO N-e integrals from AO N-e integrals'
@ -51,8 +51,8 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_kpts, (mo_num_per_kpt,mo_num_per_kp
size(mo_integrals_n_e_kpts,1) & size(mo_integrals_n_e_kpts,1) &
) )
endif endif
if (write_mo_integrals_e_n) then if (write_mo_integrals_n_e) then
call ezfio_set_mo_one_e_ints_mo_integrals_e_n_kpts(mo_integrals_n_e_kpts) call ezfio_set_mo_one_e_ints_mo_integrals_n_e_kpts(mo_integrals_n_e_kpts)
print *, 'MO N-e integrals written to disk' print *, 'MO N-e integrals written to disk'
endif endif

4
src/scf_utils/huckel_cplx.irp.f
View File

@ -19,7 +19,7 @@ subroutine huckel_guess_complex
enddo enddo
A(j,j) = ao_one_e_integrals_diag_complex(j) + dble(ao_two_e_integral_alpha_complex(j,j)) A(j,j) = ao_one_e_integrals_diag_complex(j) + dble(ao_two_e_integral_alpha_complex(j,j))
if (dabs(dimag(ao_two_e_integral_alpha_complex(j,j))) .gt. 1.0d-10) then if (dabs(dimag(ao_two_e_integral_alpha_complex(j,j))) .gt. 1.0d-10) then
stop 'diagonal elements of ao_bi_elec_integral_alpha should be real' stop 'diagonal elements of ao_two_e_integral_alpha should be real'
endif endif
enddo enddo
@ -67,7 +67,7 @@ subroutine huckel_guess_kpts
enddo enddo
A(j,j) = ao_one_e_integrals_diag_kpts(j,k) + dble(ao_two_e_integral_alpha_kpts(j,j,k)) A(j,j) = ao_one_e_integrals_diag_kpts(j,k) + dble(ao_two_e_integral_alpha_kpts(j,j,k))
if (dabs(dimag(ao_two_e_integral_alpha_kpts(j,j,k))) .gt. 1.0d-10) then if (dabs(dimag(ao_two_e_integral_alpha_kpts(j,j,k))) .gt. 1.0d-10) then
stop 'diagonal elements of ao_bi_elec_integral_alpha should be real' stop 'diagonal elements of ao_two_e_integral_alpha should be real'
endif endif
enddo enddo

8
src/utils_complex/create_ezfio_complex_3idx.py
View File

@ -145,12 +145,12 @@ def convert_kpts(filename,qph5path):
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_kpts(kin_mo_reim) ezfio.set_mo_one_e_ints_mo_integrals_kinetic_kpts(kin_mo_reim)
ezfio.set_mo_one_e_ints_mo_integrals_overlap_kpts(ovlp_mo_reim) ezfio.set_mo_one_e_ints_mo_integrals_overlap_kpts(ovlp_mo_reim)
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim) #ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
ezfio.set_mo_one_e_ints_mo_integrals_e_n_kpts(ne_mo_reim) ezfio.set_mo_one_e_ints_mo_integrals_n_e_kpts(ne_mo_reim)
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read') ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read') ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read') #ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_e_n('Read') ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
########################################## ##########################################
# # # #
@ -331,12 +331,12 @@ def convert_cplx(filename,qph5path):
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_complex(kin_mo_reim) ezfio.set_mo_one_e_ints_mo_integrals_kinetic_complex(kin_mo_reim)
#ezfio.set_mo_one_e_ints_mo_integrals_overlap_complex(ovlp_mo_reim) #ezfio.set_mo_one_e_ints_mo_integrals_overlap_complex(ovlp_mo_reim)
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim) #ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
ezfio.set_mo_one_e_ints_mo_integrals_e_n_complex(ne_mo_reim) ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read') ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
#ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read') #ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read') #ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_e_n('Read') ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
########################################## ##########################################
# # # #