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Code Issues Releases Wiki Activity

Removed debug in trexio

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This commit is contained in:
Anthony Scemama 2022-12-31 12:48:26 +01:00
parent edc592e012
commit c52dcd8846
2 changed files with 6 additions and 3 deletions
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3
devel/cc/denominators.irp.f
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@ -21,6 +21,7 @@ BEGIN_PROVIDER [ double precision, delta_OV, (spin_occ_num, spin_vir_num) ]
do i=1,spin_occ_num do i=1,spin_occ_num
delta_OV(i,a) = eO(i) - eV(a) delta_OV(i,a) = eO(i) - eV(a)
! delta_OV(i,a) = min(eO(i) - eV(a), -1.d-3) ! delta_OV(i,a) = min(eO(i) - eV(a), -1.d-3)
if (delta_OV(i,a) == 0.d0) delta_OV(i,a) = 1.d-1
enddo enddo
enddo enddo
@ -39,6 +40,7 @@ BEGIN_PROVIDER [ double precision, delta_OOVV, (spin_occ_num,spin_occ_num,spin_v
do j=1,spin_occ_num do j=1,spin_occ_num
do i=1,spin_occ_num do i=1,spin_occ_num
delta_OOVV(i,j,a,b) = delta_OV(i,a) + delta_OV(j,b) delta_OOVV(i,j,a,b) = delta_OV(i,a) + delta_OV(j,b)
if (delta_OOVV(i,j,a,b) == 0.d0) delta_OOVV(i,j,a,b) = 1.d-1
enddo enddo
enddo enddo
enddo enddo
@ -60,6 +62,7 @@ BEGIN_PROVIDER [ double precision, delta_OOOVVV, (spin_occ_num,spin_occ_num,spin
do j=1,spin_occ_num do j=1,spin_occ_num
do i=1,spin_occ_num do i=1,spin_occ_num
delta_OOOVVV(i,j,k,a,b,c) = delta_OV(i,a) + delta_OV(j,b) + delta_OV(k,c) delta_OOOVVV(i,j,k,a,b,c) = delta_OV(i,a) + delta_OV(j,b) + delta_OV(k,c)
if (delta_OOOVVV(i,j,k,a,b,c) == 0.d0) delta_OOOVVV(i,j,k,a,b,c) = 1.d-1
enddo enddo
enddo enddo
enddo enddo

6
devel/trexio/import_trexio_integrals.irp.f
View File

@ -111,7 +111,7 @@ subroutine run
integer*8 :: offset, icount integer*8 :: offset, icount
open(unit=104,file='tmp') ! open(unit=104,file='tmp')
offset = 0_8 offset = 0_8
icount = BUFSIZE icount = BUFSIZE
rc = TREXIO_SUCCESS rc = TREXIO_SUCCESS
@ -125,7 +125,7 @@ subroutine run
integral = V(m) integral = V(m)
call two_e_integrals_index(i, j, k, l, buffer_i(m) ) call two_e_integrals_index(i, j, k, l, buffer_i(m) )
buffer_values(m) = integral buffer_values(m) = integral
write(104,'(4(I5,X),2D22.15)') i,j,k,l, integral ! write(104,'(4(I5,X),2D22.15)') i,j,k,l, integral
enddo enddo
call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values) call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
offset = offset + icount offset = offset + icount
@ -134,7 +134,7 @@ subroutine run
endif endif
end do end do
n_integrals = offset n_integrals = offset
close(104) ! close(104)
call map_sort(ao_integrals_map) call map_sort(ao_integrals_map)
call map_unique(ao_integrals_map) call map_unique(ao_integrals_map)