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https://github.com/QuantumPackage/qp2.git
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Improve I/O on TC integrals
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29230b175d
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@ -370,16 +370,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_square_ao', action="read")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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read(11) tc_grad_square_ao(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="read")
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read(11) tc_grad_square_ao
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close(11)
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else
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@ -444,18 +436,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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!!$OMP END PARALLEL
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endif
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if(write_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_square_ao', action="write")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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write(11) tc_grad_square_ao(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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if(write_tc_integ.and.mpi_master) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) tc_grad_square_ao
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close(11)
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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endif
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call wall_time(time1)
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@ -18,16 +18,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="read")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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read(11) tc_grad_square_ao_test(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="read")
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read(11) tc_grad_square_ao_test
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close(11)
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else
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@ -144,18 +136,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
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endif
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if(write_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="write")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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write(11) tc_grad_square_ao_test(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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if(write_tc_integ.and.mpi_master) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) tc_grad_square_ao_test
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close(11)
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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endif
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call wall_time(time1)
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@ -36,16 +36,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="read")
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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read(11) int2_grad1_u12_ao(i,j,ipoint,m)
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enddo
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enddo
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enddo
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enddo
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
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read(11) int2_grad1_u12_ao
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close(11)
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else
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@ -89,18 +81,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_
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endif
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if(write_tc_integ) then
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open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="write")
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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write(11) int2_grad1_u12_ao(i,j,ipoint,m)
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enddo
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enddo
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enddo
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enddo
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if(write_tc_integ.and.mpi_master) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) int2_grad1_u12_ao
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close(11)
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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endif
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call wall_time(time1)
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@ -35,18 +35,11 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="read")
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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read(11) int2_grad1_u12_ao_test(i,j,ipoint,m)
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enddo
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enddo
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enddo
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enddo
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao_test', action="read")
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read(11) int2_grad1_u12_ao_test
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close(11)
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else
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if(j1b_type .eq. 3) then
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@ -87,18 +80,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
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endif
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if(write_tc_integ) then
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open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="write")
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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write(11) int2_grad1_u12_ao_test(i,j,ipoint,m)
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enddo
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enddo
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enddo
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enddo
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if(write_tc_integ.and.mpi_master) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao_test', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) int2_grad1_u12_ao_test
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close(11)
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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endif
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call wall_time(time1)
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@ -132,16 +119,8 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="read")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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read(11) tc_grad_and_lapl_ao_test(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_test', action="read")
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read(11) tc_grad_and_lapl_ao_test
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close(11)
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else
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@ -204,18 +183,12 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
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endif
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if(write_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="write")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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write(11) tc_grad_and_lapl_ao_test(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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if(write_tc_integ.and.mpi_master) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_test', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) tc_grad_and_lapl_ao_test
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close(11)
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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endif
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call wall_time(time1)
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@ -152,7 +152,7 @@ default: 0.
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type: character*(32)
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doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
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interface: ezfio,provider,ocaml
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default: Simple
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default: DIIS
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[im_thresh_tcscf]
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type: Threshold
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@ -184,17 +184,11 @@ doc: If |true|, use VAR-TC
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interface: ezfio,provider,ocaml
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default: False
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[read_tc_integ]
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type: logical
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doc: If |true|, read integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
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[io_tc_integ]
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type: Disk_access
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doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: False
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[write_tc_integ]
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type: logical
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doc: If |true|, write integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
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interface: ezfio,provider,ocaml
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default: False
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default: None
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[debug_tc_pt2]
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type: integer
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