diff --git a/src/ao_two_e_integrals/routines_save_integrals_erf.irp.f b/src/ao_two_e_integrals/routines_save_integrals_erf.irp.f index b813b1f4..ea6f9db8 100644 --- a/src/ao_two_e_integrals/routines_save_integrals_erf.irp.f +++ b/src/ao_two_e_integrals/routines_save_integrals_erf.irp.f @@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_ao PROVIDE ao_bielec_integrals_erf_in_map call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) - call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read") + call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read') end subroutine save_erf_bielec_ints_ao_into_ints_ao @@ -13,6 +13,6 @@ subroutine save_erf_bielec_ints_ao_into_ints_ao PROVIDE ao_bielec_integrals_erf_in_map call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map) - call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read") + call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read') end diff --git a/src/ao_two_e_integrals/two_e_integrals.irp.f b/src/ao_two_e_integrals/two_e_integrals.irp.f index 0374d607..72c96f7f 100644 --- a/src/ao_two_e_integrals/two_e_integrals.irp.f +++ b/src/ao_two_e_integrals/two_e_integrals.irp.f @@ -416,7 +416,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] if (write_ao_integrals.and.mpi_master) then call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) - call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read") + call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read') endif END_PROVIDER @@ -585,7 +585,7 @@ end double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) implicit none BEGIN_DOC - ! ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: + ! ATOMIC PRIMTIVE two-electron integral between the 4 primitives :: ! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) ! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) ! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) @@ -712,7 +712,7 @@ end recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt) BEGIN_DOC - ! recursive function involved in the bielectronic integral + ! recursive function involved in the two-electron integral END_DOC implicit none include 'utils/constants.include.F' @@ -746,7 +746,7 @@ end recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt) implicit none BEGIN_DOC - ! recursive function involved in the bielectronic integral + ! recursive function involved in the two-electron integral END_DOC include 'utils/constants.include.F' integer, intent(in) :: c, n_pt @@ -851,7 +851,7 @@ end subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) implicit none BEGIN_DOC - ! recursive function involved in the bielectronic integral + ! recursive function involved in the two-electron integral END_DOC integer , intent(in) :: n_pt_in include 'utils/constants.include.F' @@ -885,7 +885,7 @@ end recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) implicit none BEGIN_DOC - ! recursive function involved in the bielectronic integral + ! recursive function involved in the two-electron integral END_DOC integer , intent(in) :: n_pt_in include 'utils/constants.include.F' @@ -966,7 +966,7 @@ end recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) implicit none BEGIN_DOC - ! recursive function involved in the bielectronic integral + ! recursive function involved in the two-electron integral END_DOC integer , intent(in) :: n_pt_in include 'utils/constants.include.F' @@ -1017,7 +1017,7 @@ end recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) implicit none BEGIN_DOC - ! recursive function involved in the bielectronic integral + ! recursive function involved in the two-electron integral END_DOC integer , intent(in) :: n_pt_in include 'utils/constants.include.F' @@ -1075,7 +1075,7 @@ end recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) implicit none BEGIN_DOC - ! recursive function involved in the bielectronic integral + ! recursive function involved in the two-electron integral END_DOC integer , intent(in) :: dim include 'utils/constants.include.F' diff --git a/src/mo_two_e_integrals/routines_save_integrals_erf.irp.f b/src/mo_two_e_integrals/routines_save_integrals_erf.irp.f index acc8652f..f806f938 100644 --- a/src/mo_two_e_integrals/routines_save_integrals_erf.irp.f +++ b/src/mo_two_e_integrals/routines_save_integrals_erf.irp.f @@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_mo PROVIDE mo_bielec_integrals_erf_in_map call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) - call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read") + call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read') end subroutine save_erf_bielec_ints_mo_into_ints_mo @@ -13,6 +13,6 @@ subroutine save_erf_bielec_ints_mo_into_ints_mo PROVIDE mo_bielec_integrals_erf_in_map call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_erf_map) - call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read") + call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read') end diff --git a/src/tools/save_natorb.irp.f b/src/tools/save_natorb.irp.f index 7d508eca..df02dc9f 100644 --- a/src/tools/save_natorb.irp.f +++ b/src/tools/save_natorb.irp.f @@ -7,7 +7,7 @@ program save_natorb touch read_wf call save_natural_mos call save_ref_determinant - call ezfio_set_integrals_bielec_disk_access_mo_integrals('None') + call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('None') call ezfio_set_mo_one_e_integrals_disk_access_mo_one_integrals('None') end