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bug fixed in print tc integrals

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This commit is contained in:
AbdAmmar 2023-04-10 16:17:40 +02:00
parent 5aed62450e
commit 709741668e
1 changed files with 7 additions and 21 deletions
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28
src/non_h_ints_mu/new_grad_tc.irp.f
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@ -305,16 +305,8 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
if(read_tc_integ) then if(read_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao', action="read") open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao', action="read")
do i = 1, ao_num read(11) tc_grad_and_lapl_ao
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
read(11) tc_grad_and_lapl_ao(l,k,j,i)
enddo
enddo
enddo
enddo
close(11) close(11)
else else
@ -374,18 +366,12 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
endif endif
if(write_tc_integ) then if(write_tc_integ.and.mpi_master) then
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao', action="write") open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao', action="write")
do i = 1, ao_num call ezfio_set_work_empty(.False.)
do j = 1, ao_num write(11) tc_grad_and_lapl_ao
do k = 1, ao_num
do l = 1, ao_num
write(11) tc_grad_and_lapl_ao(l,k,j,i)
enddo
enddo
enddo
enddo
close(11) close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif endif
call wall_time(time1) call wall_time(time1)