mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-08-29 23:43:43 +02:00
Fixed dimensions in cholesky
This commit is contained in:
parent
5fd6574601
commit
e71d81aaef
@ -322,6 +322,9 @@ subroutine export_trexio
|
||||
! Two-e AO integrals - Cholesky
|
||||
! -----------------------------
|
||||
|
||||
integer(4) :: chol_index(3,BUFSIZE)
|
||||
double precision :: chol_buffer(BUFSIZE)
|
||||
|
||||
if (export_ao_two_e_ints_cholesky) then
|
||||
print *, 'AO two-e integrals Cholesky'
|
||||
|
||||
@ -336,12 +339,12 @@ subroutine export_trexio
|
||||
integral = cholesky_ao(i,j,k)
|
||||
if (integral == 0.d0) cycle
|
||||
icount += 1_8
|
||||
eri_buffer(icount) = integral
|
||||
eri_index(1,icount) = i
|
||||
eri_index(2,icount) = j
|
||||
eri_index(3,icount) = k
|
||||
chol_buffer(icount) = integral
|
||||
chol_index(1,icount) = i
|
||||
chol_index(2,icount) = j
|
||||
chol_index(3,icount) = k
|
||||
if (icount == BUFSIZE) then
|
||||
rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
|
||||
rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
offset += icount
|
||||
icount = 0_8
|
||||
@ -351,7 +354,7 @@ subroutine export_trexio
|
||||
end do
|
||||
|
||||
if (icount > 0_8) then
|
||||
rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
|
||||
rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
end if
|
||||
end if
|
||||
@ -459,12 +462,12 @@ subroutine export_trexio
|
||||
integral = cholesky_mo(i,j,k)
|
||||
if (integral == 0.d0) cycle
|
||||
icount += 1_8
|
||||
eri_buffer(icount) = integral
|
||||
eri_index(1,icount) = i
|
||||
eri_index(2,icount) = j
|
||||
eri_index(3,icount) = k
|
||||
chol_buffer(icount) = integral
|
||||
chol_index(1,icount) = i
|
||||
chol_index(2,icount) = j
|
||||
chol_index(3,icount) = k
|
||||
if (icount == BUFSIZE) then
|
||||
rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
|
||||
rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
offset += icount
|
||||
icount = 0_8
|
||||
@ -474,7 +477,7 @@ subroutine export_trexio
|
||||
end do
|
||||
|
||||
if (icount > 0_8) then
|
||||
rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
|
||||
rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
end if
|
||||
end if
|
||||
|
@ -16,7 +16,7 @@ scripts_list="qp_import_trexio.py"
|
||||
# ${QP_ROOT}/scripts/ directory.
|
||||
for i in $scripts_list
|
||||
do
|
||||
find ${QP_ROOT}/scripts/$i -type l -delete
|
||||
find ${QP_ROOT}/scripts/$i -type l -delete 2> /dev/null
|
||||
done
|
||||
|
||||
# Create symlink in scripts
|
||||
|
Loading…
Reference in New Issue
Block a user