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Added bounds check

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This commit is contained in:
Anthony Scemama 2020-03-10 09:44:59 +01:00
parent 4ddec11676
commit 4a9ced7303
3 changed files with 97 additions and 27 deletions
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4
devel/cc/spatial_to_spin_MO.irp.f
View File

@ -96,7 +96,7 @@ subroutine get_fock_matrix_alpha(det,F)
integer :: i,j,k
F(:,:) = fock_operator_closed_shell_ref_bitmask(:,:)
F(:,:) = fock_op_cshell_ref_bitmask(:,:)
end
@ -112,7 +112,7 @@ subroutine get_fock_matrix_beta(det,F)
integer :: i,j,k
F(:,:) = fock_operator_closed_shell_ref_bitmask(:,:)
F(:,:) = fock_op_cshell_ref_bitmask(:,:)
end

86
devel/import_integrals/import_integrals_ao.irp.f
View File

@ -11,8 +11,8 @@ subroutine run
BEGIN_DOC
! Program to import integrals in the AO basis.
!
! one-electron integrals : format is : i j value
! two-electron integrals : format is : i j k l value
! one-electron integrals : format is : i j value
! two-electron integrals : format is : i j k l value
! Dirac's notation is used : <ij|kl> is <r1 r2|r1 r2>
!
! These files are read:
@ -30,7 +30,7 @@ subroutine run
! W.qp : electron repulsion integrals
!
END_DOC
integer :: iunit
integer :: getunitandopen
@ -38,14 +38,14 @@ subroutine run
double precision :: integral
double precision, allocatable :: A(:,:)
integer :: n_integrals
integer(key_kind), allocatable :: buffer_i(:)
integer :: n_integrals
integer(key_kind), allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_values(:)
call ezfio_set_ao_basis_ao_num(ao_num)
allocate (A(ao_num,ao_num))
A(1,1) = huge(1.d0)
iunit = getunitandopen('E.qp','r')
read (iunit,*,end=9) A(1,1)
@ -57,9 +57,19 @@ subroutine run
endif
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('T.qp','r')
do
do
read (iunit,*,end=10) i,j, integral
if (i<0 .or. i>ao_num) then
print *, i
stop 'i out of bounds in T.qp'
endif
if (j<0 .or. j>ao_num) then
print *, j
stop 'j out of bounds in T.qp'
endif
A(i,j) = integral
enddo
10 continue
@ -68,9 +78,19 @@ subroutine run
call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('S.qp','r')
do
do
read (iunit,*,end=11) i,j, integral
if (i<0 .or. i>ao_num) then
print *, i
stop 'i out of bounds in S.qp'
endif
if (j<0 .or. j>ao_num) then
print *, j
stop 'j out of bounds in S.qp'
endif
A(i,j) = integral
enddo
11 continue
@ -79,8 +99,18 @@ subroutine run
call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read')
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('P.qp','r')
do
do
if (i<0 .or. i>ao_num) then
print *, i
stop 'i out of bounds in P.qp'
endif
if (j<0 .or. j>ao_num) then
print *, j
stop 'j out of bounds in P.qp'
endif
read (iunit,*,end=14) i,j, integral
A(i,j) = integral
enddo
@ -90,9 +120,19 @@ subroutine run
call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('V.qp','r')
do
do
read (iunit,*,end=12) i,j, integral
if (i<0 .or. i>ao_num) then
print *, i
stop 'i out of bounds in V.qp'
endif
if (j<0 .or. j>ao_num) then
print *, j
stop 'j out of bounds in V.qp'
endif
A(i,j) = integral
enddo
12 continue
@ -103,9 +143,29 @@ subroutine run
allocate(buffer_i(ao_num**3), buffer_values(ao_num**3))
iunit = getunitandopen('W.qp','r')
n_integrals=0
i = 1
j = 1
k = 1
l = 1
buffer_values = 0.d0
do
do
read (iunit,*,end=13) i,j,k,l, integral
if (i<0 .or. i>ao_num) then
print *, i
stop 'i out of bounds in W.qp'
endif
if (j<0 .or. j>ao_num) then
print *, j
stop 'j out of bounds in W.qp'
endif
if (k<0 .or. k>ao_num) then
print *, k
stop 'k out of bounds in W.qp'
endif
if (l<0 .or. l>ao_num) then
print *, l
stop 'l out of bounds in W.qp'
endif
n_integrals += 1
call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
buffer_values(n_integrals) = integral
@ -116,7 +176,7 @@ subroutine run
enddo
13 continue
close(iunit)
if (n_integrals > 0) then
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values)
endif
@ -126,5 +186,5 @@ subroutine run
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
end

34
devel/import_integrals/import_integrals_mo.irp.f
View File

@ -9,8 +9,8 @@ subroutine run
BEGIN_DOC
! Program to import integrals in the MO basis.
!
! one-electron integrals : format is : i j value
! two-electron integrals : format is : i j k l value
! one-electron integrals : format is : i j value
! two-electron integrals : format is : i j k l value
! Dirac's notation is used : <ij|kl> is <r1 r2|r1 r2>
!
! These files are read:
@ -28,7 +28,7 @@ subroutine run
! Wmo.qp : electron repulsion integrals
!
END_DOC
integer :: iunit
integer :: getunitandopen
@ -36,13 +36,13 @@ subroutine run
double precision :: integral
double precision, allocatable :: A(:,:)
integer :: n_integrals
integer(key_kind), allocatable :: buffer_i(:)
integer :: n_integrals
integer(key_kind), allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_values(:)
allocate(buffer_i(mo_num**3), buffer_values(mo_num**3))
allocate (A(mo_num,mo_num))
A(1,1) = huge(1.d0)
iunit = getunitandopen('E.qp','r')
read (iunit,*,end=9) A(1,1)
@ -54,8 +54,10 @@ subroutine run
endif
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('Tmo.qp','r')
do
do
read (iunit,*,end=10) i,j, integral
if (i<0 .or. i>mo_num) then
print *, i
@ -73,8 +75,10 @@ subroutine run
call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('Pmo.qp','r')
do
do
read (iunit,*,end=14) i,j, integral
if (i<0 .or. i>mo_num) then
print *, i
@ -92,8 +96,10 @@ subroutine run
call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('Read')
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('Vmo.qp','r')
do
do
read (iunit,*,end=12) i,j, integral
if (i<0 .or. i>mo_num) then
print *, i
@ -112,8 +118,12 @@ subroutine run
iunit = getunitandopen('Wmo.qp','r')
n_integrals=0
i = 1
j = 1
k = 1
l = 1
buffer_values = 0.d0
do
do
read (iunit,*,end=13) i,j,k,l, integral
if (i<0 .or. i>mo_num) then
print *, i
@ -142,7 +152,7 @@ subroutine run
enddo
13 continue
close(iunit)
if (n_integrals > 0) then
call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, &
real(mo_integrals_threshold,integral_kind))
@ -152,5 +162,5 @@ subroutine run
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
end