scemama/qp_plugins_scemama
1
0
Fork 0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-11-09 07:33:41 +01:00
Code Issues Releases Wiki Activity

Compare commits

base: scemama:e0e053b72f15b19d794fa4268eab656a73632f39
Branches Tags
scemama:master
..
compare: scemama:5e6654cb9aa0c3aac6ca98f2128288e2c25af47b
Branches Tags
scemama:master

No commits in common. "e0e053b72f15b19d794fa4268eab656a73632f39" and "5e6654cb9aa0c3aac6ca98f2128288e2c25af47b" have entirely different histories.
e0e053b72f ... 5e6654cb9a

3 changed files with 6 additions and 9 deletions
Show Stats Expand all files Collapse all files

7
devel/import_integrals/export_integrals_ao.irp.f
View File

@ -72,17 +72,14 @@ subroutine run
close(iunit)
iunit = getunitandopen('W.qp','w')
do l=1,ao_num
do k=1,ao_num
do j=l,ao_num
do i=k,ao_num
if (i>=j) then
do j=1,ao_num
do i=1,ao_num
integral = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
if (integral /= 0.d0) then
write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral
endif
endif
enddo
enddo
enddo

4
devel/import_integrals/import_integrals_ao.irp.f
View File

@ -137,8 +137,8 @@ subroutine run
enddo
12 continue
close(iunit)
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A(1:ao_num, 1:ao_num))
call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read')
call ezfio_set_ao_one_e_ints_ao_integrals_e_n(A(1:ao_num, 1:ao_num))
call ezfio_set_ao_one_e_ints_io_ao_integrals_e_n('Read')
allocate(buffer_i(ao_num**3), buffer_values(ao_num**3))
iunit = getunitandopen('W.qp','r')

4
devel/import_integrals/import_integrals_mo.irp.f
View File

@ -113,8 +113,8 @@ subroutine run
enddo
12 continue
close(iunit)
call ezfio_set_mo_one_e_ints_mo_integrals_n_e(A)
call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('Read')
call ezfio_set_mo_one_e_ints_mo_integrals_e_n(A)
call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n('Read')
iunit = getunitandopen('Wmo.qp','r')
n_integrals=0