mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
348 lines
11 KiB
Fortran
348 lines
11 KiB
Fortran
|
|
||
|
|
BEGIN_PROVIDER [ double precision, three_body_4_index, (mo_num, mo_num, mo_num, mo_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! 4 index matrix direct element of the -L three-body operator
|
||
|
|
!
|
||
|
|
! three_body_4_index(j,m,k,i) = < phi_j phi_m phi_k | phi_j phi_m phi_i >
|
||
|
|
!
|
||
|
|
! notice the -1 sign: in this way three_body_4_index can be directly used to compute Slater rules :)
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,m,n
|
||
|
|
double precision :: integral, wall1, wall0
|
||
|
|
character*(128) :: name_file
|
||
|
|
three_body_4_index = 0.d0
|
||
|
|
print*,'Providing the three_body_4_index ...'
|
||
|
|
call wall_time(wall0)
|
||
|
|
|
||
|
|
name_file = 'three_body_4_index'
|
||
|
|
if(read_three_body_ints)then
|
||
|
|
print*,'Reading three_body_4_index from disk ...'
|
||
|
|
call read_array_4_index_tensor(mo_num,three_body_4_index,name_file)
|
||
|
|
else
|
||
|
|
provide x_W_ij_erf_rk
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (i,j,m,k,integral) &
|
||
|
|
!$OMP SHARED (mo_num,three_body_4_index)
|
||
|
|
!$OMP DO SCHEDULE (guided) COLLAPSE(2)
|
||
|
|
do i = 1, mo_num
|
||
|
|
do k = 1, mo_num
|
||
|
|
do m = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
integral = 0.d0
|
||
|
|
call give_integrals_3_body(i,j,m,k,j,m,integral)
|
||
|
|
|
||
|
|
three_body_4_index(j,m,k,i) = -1.d0 * integral
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
endif
|
||
|
|
call wall_time(wall1)
|
||
|
|
print*,'wall time for three_body_4_index',wall1 - wall0
|
||
|
|
if(write_three_body_ints)then
|
||
|
|
print*,'Writing three_body_4_index on disk ...'
|
||
|
|
call write_array_4_index_tensor(mo_num,three_body_4_index,name_file)
|
||
|
|
call ezfio_set_three_body_ints_io_three_body_ints("Read")
|
||
|
|
endif
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, three_body_4_index_exch_12, (mo_num, mo_num, mo_num, mo_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! 4 index matrix EXCHANGE element of the -L three-body operator
|
||
|
|
!
|
||
|
|
! three_body_4_index_exch_12(j,m,k,i) = < phi_m phi_j phi_i | phi_j phi_m phi_k >
|
||
|
|
!
|
||
|
|
! notice the -1 sign: in this way three_body_3_index_exch_12 can be directly used to compute Slater rules :)
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,m,n
|
||
|
|
double precision :: integral, wall1, wall0
|
||
|
|
character*(128) :: name_file
|
||
|
|
three_body_4_index_exch_12 = 0.d0
|
||
|
|
print*,'Providing the three_body_4_index_exch_12 ...'
|
||
|
|
call wall_time(wall0)
|
||
|
|
|
||
|
|
name_file = 'three_body_4_index_exch_12'
|
||
|
|
if(read_three_body_ints)then
|
||
|
|
print*,'Reading three_body_4_index_exch_12 from disk ...'
|
||
|
|
call read_array_4_index_tensor(mo_num,three_body_4_index_exch_12,name_file)
|
||
|
|
else
|
||
|
|
provide x_W_ij_erf_rk
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (i,j,m,k,integral) &
|
||
|
|
!$OMP SHARED (mo_num,three_body_4_index_exch_12)
|
||
|
|
!$OMP DO SCHEDULE (guided) COLLAPSE(4)
|
||
|
|
do i = 1, mo_num
|
||
|
|
do k = 1, mo_num
|
||
|
|
do m = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
integral = 0.d0
|
||
|
|
call give_integrals_3_body(i,m,j,k,j,m,integral)
|
||
|
|
|
||
|
|
three_body_4_index_exch_12(j,m,k,i) = -1.d0 * integral
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
endif
|
||
|
|
call wall_time(wall1)
|
||
|
|
print*,'wall time for three_body_4_index_exch_12',wall1 - wall0
|
||
|
|
|
||
|
|
if(write_three_body_ints)then
|
||
|
|
print*,'Writing three_body_4_index_exch_12 on disk ...'
|
||
|
|
call write_array_4_index_tensor(mo_num,three_body_4_index_exch_12,name_file)
|
||
|
|
call ezfio_set_three_body_ints_io_three_body_ints("Read")
|
||
|
|
endif
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, three_body_4_index_exch_12_part, (mo_num, mo_num, mo_num, mo_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! 4 index matrix EXCHANGE element of the -L three-body operator
|
||
|
|
!
|
||
|
|
! three_body_4_index_exch_12_part(j,m,k,i) = < phi_m phi_j phi_i | phi_m phi_k phi_j >
|
||
|
|
!
|
||
|
|
! notice the -1 sign: in this way three_body_3_index_exch_12 can be directly used to compute Slater rules :)
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,m,n
|
||
|
|
double precision :: integral, wall1, wall0
|
||
|
|
character*(128) :: name_file
|
||
|
|
three_body_4_index_exch_12_part = 0.d0
|
||
|
|
print*,'Providing the three_body_4_index_exch_12_part ...'
|
||
|
|
call wall_time(wall0)
|
||
|
|
|
||
|
|
name_file = 'three_body_4_index_exch_12_part'
|
||
|
|
if(read_three_body_ints)then
|
||
|
|
print*,'Reading three_body_4_index_exch_12_part from disk ...'
|
||
|
|
call read_array_4_index_tensor(mo_num,three_body_4_index_exch_12_part,name_file)
|
||
|
|
else
|
||
|
|
provide x_W_ij_erf_rk
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (i,j,m,k,integral) &
|
||
|
|
!$OMP SHARED (mo_num,three_body_4_index_exch_12_part)
|
||
|
|
!$OMP DO SCHEDULE (guided) COLLAPSE(2)
|
||
|
|
do i = 1, mo_num
|
||
|
|
do k = 1, mo_num
|
||
|
|
do m = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
integral = 0.d0
|
||
|
|
!
|
||
|
|
call give_integrals_3_body(i,j,m,j,k,m,integral)
|
||
|
|
three_body_4_index_exch_12_part(j,m,k,i) = -1.d0 * integral
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
call wall_time(wall1)
|
||
|
|
endif
|
||
|
|
print*,'wall time for three_body_4_index_exch_12_part',wall1 - wall0
|
||
|
|
if(write_three_body_ints)then
|
||
|
|
print*,'Writing three_body_4_index_exch_12_part on disk ...'
|
||
|
|
call write_array_4_index_tensor(mo_num,three_body_4_index_exch_12_part,name_file)
|
||
|
|
call ezfio_set_three_body_ints_io_three_body_ints("Read")
|
||
|
|
endif
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, three_body_4_index_exch_12_part_bis, (mo_num, mo_num, mo_num, mo_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! 4 index matrix EXCHANGE element of the -L three-body operator
|
||
|
|
!
|
||
|
|
! three_body_4_index_exch_12_part_bis(j,m,k,i) = < phi_m phi_j phi_i | phi_m phi_k phi_j >
|
||
|
|
!
|
||
|
|
! notice the -1 sign: in this way three_body_3_index_exch_12 can be directly used to compute Slater rules :)
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,m,n
|
||
|
|
double precision :: integral, wall1, wall0
|
||
|
|
character*(128) :: name_file
|
||
|
|
three_body_4_index_exch_12_part_bis = 0.d0
|
||
|
|
print*,'Providing the three_body_4_index_exch_12_part_bis ...'
|
||
|
|
call wall_time(wall0)
|
||
|
|
|
||
|
|
name_file = 'three_body_4_index_exch_12_part_bis'
|
||
|
|
if(read_three_body_ints)then
|
||
|
|
print*,'Reading three_body_4_index_exch_12_part_bisfrom disk ...'
|
||
|
|
call read_array_4_index_tensor(mo_num,three_body_4_index_exch_12_part_bis,name_file)
|
||
|
|
else
|
||
|
|
provide x_W_ij_erf_rk
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (i,j,m,k,integral) &
|
||
|
|
!$OMP SHARED (mo_num,three_body_4_index_exch_12_part_bis)
|
||
|
|
!$OMP DO SCHEDULE (guided) COLLAPSE(2)
|
||
|
|
do i = 1, mo_num
|
||
|
|
do k = 1, mo_num
|
||
|
|
do m = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
integral = 0.d0
|
||
|
|
!
|
||
|
|
call give_integrals_3_body(i,j,m,m,j,k,integral)
|
||
|
|
|
||
|
|
three_body_4_index_exch_12_part_bis(j,m,k,i) = -1.d0 * integral
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
endif
|
||
|
|
call wall_time(wall1)
|
||
|
|
print*,'wall time for three_body_4_index_exch_12_part_bis',wall1 - wall0
|
||
|
|
if(write_three_body_ints)then
|
||
|
|
print*,'Writing three_body_4_index_exch_12_part_bis on disk ...'
|
||
|
|
call write_array_4_index_tensor(mo_num,three_body_4_index_exch_12_part_bis,name_file)
|
||
|
|
call ezfio_set_three_body_ints_io_three_body_ints("Read")
|
||
|
|
endif
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, three_body_4_index_exch_231, (mo_num, mo_num, mo_num, mo_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! 4 index matrix direct element of the -L three-body operator
|
||
|
|
!
|
||
|
|
! three_body_4_index_exch_231(j,m,k,i) = < phi_j phi_m phi_k | phi_j phi_m phi_i >
|
||
|
|
!
|
||
|
|
! notice the -1 sign: in this way three_body_4_index_exch_231 can be directly used to compute Slater rules :)
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,m,n
|
||
|
|
double precision :: integral, wall1, wall0
|
||
|
|
character*(128) :: name_file
|
||
|
|
three_body_4_index_exch_231 = 0.d0
|
||
|
|
print*,'Providing the three_body_4_index_exch_231 ...'
|
||
|
|
call wall_time(wall0)
|
||
|
|
name_file = 'three_body_4_index_exch_231'
|
||
|
|
if(read_three_body_ints)then
|
||
|
|
print*,'Reading three_body_4_index_exch_231 from disk ...'
|
||
|
|
call read_array_4_index_tensor(mo_num,three_body_4_index_exch_231,name_file)
|
||
|
|
else
|
||
|
|
provide x_W_ij_erf_rk
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (i,j,m,k,integral) &
|
||
|
|
!$OMP SHARED (mo_num,three_body_4_index_exch_231)
|
||
|
|
!$OMP DO SCHEDULE (guided) COLLAPSE(2)
|
||
|
|
do i = 1, mo_num
|
||
|
|
do k = 1, mo_num
|
||
|
|
do m = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
integral = 0.d0
|
||
|
|
call give_integrals_3_body(i,j,m,j,m,k,integral)
|
||
|
|
|
||
|
|
three_body_4_index_exch_231(j,m,k,i) = -1.d0 * integral
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
endif
|
||
|
|
call wall_time(wall1)
|
||
|
|
print*,'wall time for three_body_4_index_exch_231',wall1 - wall0
|
||
|
|
if(write_three_body_ints)then
|
||
|
|
print*,'Writing three_body_4_index_exch_231 on disk ...'
|
||
|
|
call write_array_4_index_tensor(mo_num,three_body_4_index_exch_231,name_file)
|
||
|
|
call ezfio_set_three_body_ints_io_three_body_ints("Read")
|
||
|
|
endif
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, three_body_4_index_exch_312, (mo_num, mo_num, mo_num, mo_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! 4 index matrix direct element of the -L three-body operator
|
||
|
|
!
|
||
|
|
! three_body_4_index_exch_312(j,m,k,i) = < phi_j phi_m phi_k | phi_j phi_m phi_i >
|
||
|
|
!
|
||
|
|
! notice the -1 sign: in this way three_body_4_index_exch_312 can be directly used to compute Slater rules :)
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,m,n
|
||
|
|
double precision :: integral, wall1, wall0
|
||
|
|
character*(128) :: name_file
|
||
|
|
three_body_4_index_exch_312 = 0.d0
|
||
|
|
print*,'Providing the three_body_4_index_exch_312 ...'
|
||
|
|
call wall_time(wall0)
|
||
|
|
name_file = 'three_body_4_index_exch_312'
|
||
|
|
if(read_three_body_ints)then
|
||
|
|
print*,'Reading three_body_4_index_exch_312 from disk ...'
|
||
|
|
call read_array_4_index_tensor(mo_num,three_body_4_index_exch_312,name_file)
|
||
|
|
else
|
||
|
|
provide x_W_ij_erf_rk
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (i,j,m,k,integral) &
|
||
|
|
!$OMP SHARED (mo_num,three_body_4_index_exch_312)
|
||
|
|
!$OMP DO SCHEDULE (guided) COLLAPSE(2)
|
||
|
|
do i = 1, mo_num
|
||
|
|
do k = 1, mo_num
|
||
|
|
do m = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
integral = 0.d0
|
||
|
|
call give_integrals_3_body(i,j,m,m,k,j,integral)
|
||
|
|
|
||
|
|
three_body_4_index_exch_312(j,m,k,i) = -1.d0 * integral
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
endif
|
||
|
|
call wall_time(wall1)
|
||
|
|
print*,'wall time for three_body_4_index_exch_312',wall1 - wall0
|
||
|
|
if(write_three_body_ints)then
|
||
|
|
print*,'Writing three_body_4_index_exch_312 on disk ...'
|
||
|
|
call write_array_4_index_tensor(mo_num,three_body_4_index_exch_312,name_file)
|
||
|
|
call ezfio_set_three_body_ints_io_three_body_ints("Read")
|
||
|
|
endif
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
subroutine write_array_4_index_tensor(n_orb,array_tmp,name_file)
|
||
|
|
implicit none
|
||
|
|
integer, intent(in) :: n_orb
|
||
|
|
character*(128), intent(in) :: name_file
|
||
|
|
double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb,n_orb)
|
||
|
|
|
||
|
|
character*(128) :: output
|
||
|
|
integer :: i_unit_output,getUnitAndOpen
|
||
|
|
PROVIDE ezfio_filename
|
||
|
|
output=trim(ezfio_filename)//'/work/'//trim(name_file)
|
||
|
|
i_unit_output = getUnitAndOpen(output,'W')
|
||
|
|
write(i_unit_output)array_tmp
|
||
|
|
close(unit=i_unit_output)
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine read_array_4_index_tensor(n_orb,array_tmp,name_file)
|
||
|
|
implicit none
|
||
|
|
character*(128) :: output
|
||
|
|
integer :: i_unit_output,getUnitAndOpen
|
||
|
|
integer, intent(in) :: n_orb
|
||
|
|
character*(128), intent(in) :: name_file
|
||
|
|
double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb,n_orb)
|
||
|
|
PROVIDE ezfio_filename
|
||
|
|
output=trim(ezfio_filename)//'/work/'//trim(name_file)
|
||
|
|
i_unit_output = getUnitAndOpen(output,'R')
|
||
|
|
read(i_unit_output)array_tmp
|
||
|
|
close(unit=i_unit_output)
|
||
|
|
end
|