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5e6654cb9a ... e0e053b72f

Author SHA1 Message Date
Michel Caffarel
e0e053b72f ne - en 2020-03-24 09:33:51 +01:00
Michel Caffarel
01c8a13f1a Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama 2020-03-24 09:33:00 +01:00
Anthony Scemama
68af2e6886 en - ne 2020-03-24 09:32:46 +01:00
Michel Caffarel
8091a86042 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama 2020-03-24 09:11:59 +01:00
Michel Caffarel
70336a8e2d Unique integrals 2020-03-24 09:11:56 +01:00
Anthony Scemama
39d5c4276e Renaming 2020-03-24 09:10:27 +01:00
3 changed files with 9 additions and 6 deletions
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7
devel/import_integrals/export_integrals_ao.irp.f
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@ -72,14 +72,17 @@ subroutine run
close(iunit) close(iunit)
iunit = getunitandopen('W.qp','w') iunit = getunitandopen('W.qp','w')
do l=1,ao_num do l=1,ao_num
do k=1,ao_num do k=1,ao_num
do j=1,ao_num do j=l,ao_num
do i=1,ao_num do i=k,ao_num
if (i>=j) then
integral = get_ao_two_e_integral(i,j,k,l,ao_integrals_map) integral = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
if (integral /= 0.d0) then if (integral /= 0.d0) then
write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral
endif endif
endif
enddo enddo
enddo enddo
enddo enddo

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

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

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

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