mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-08 08:57:19 +02:00
bug fixed in print tc integrals
This commit is contained in:
parent
5aed62450e
commit
709741668e
@ -305,16 +305,8 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
|
||||
|
||||
if(read_tc_integ) then
|
||||
|
||||
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao', action="read")
|
||||
do i = 1, ao_num
|
||||
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
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao', action="read")
|
||||
read(11) tc_grad_and_lapl_ao
|
||||
close(11)
|
||||
|
||||
else
|
||||
@ -374,18 +366,12 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
|
||||
|
||||
endif
|
||||
|
||||
if(write_tc_integ) then
|
||||
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao', action="write")
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
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
|
||||
if(write_tc_integ.and.mpi_master) then
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao', action="write")
|
||||
call ezfio_set_work_empty(.False.)
|
||||
write(11) tc_grad_and_lapl_ao
|
||||
close(11)
|
||||
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||
endif
|
||||
|
||||
call wall_time(time1)
|
||||
|
Loading…
Reference in New Issue
Block a user