diff --git a/src/ao_one_e_ints/aos_cgtos.irp.f b/src/ao_one_e_ints/aos_cgtos.irp.f index f926c846..62c312f8 100644 --- a/src/ao_one_e_ints/aos_cgtos.irp.f +++ b/src/ao_one_e_ints/aos_cgtos.irp.f @@ -18,8 +18,8 @@ END_PROVIDER ! --- BEGIN_PROVIDER [complex*16, ao_expo_cgtos_ord_transp, (ao_prim_num_max, ao_num)] -&BEGIN_PROVIDER [complex*16, ao_expo_pw_ord_transp, (4, ao_prim_num_max, ao_num)] -&BEGIN_PROVIDER [complex*16, ao_expo_phase_ord_transp, (4, ao_prim_num_max, ao_num)] +&BEGIN_PROVIDER [double precision, ao_expo_pw_ord_transp, (4, ao_prim_num_max, ao_num)] +&BEGIN_PROVIDER [double precision, ao_expo_phase_ord_transp, (4, ao_prim_num_max, ao_num)] implicit none diff --git a/src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f b/src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f index fed5f29d..9294b139 100644 --- a/src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f +++ b/src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f @@ -129,6 +129,7 @@ complex*16 function NAI_pol_mult_cgtos(Ae_center, Be_center, power_A, power_B, a complex*16, external :: V_n_e_cgtos complex*16, external :: crint_sum + complex*16, external :: crint_1 @@ -178,8 +179,7 @@ complex*16 function NAI_pol_mult_cgtos(Ae_center, Be_center, power_A, power_B, a n_pt = 2 * ((power_A(1) + power_B(1)) + (power_A(2) + power_B(2)) + (power_A(3) + power_B(3))) if(n_pt == 0) then - !NAI_pol_mult_cgtos = coeff * crint_1(0, const) - NAI_pol_mult_cgtos = coeff * crint_sum(0, const, (1.d0, 0.d0)) + NAI_pol_mult_cgtos = coeff * crint_1(0, const) return endif diff --git a/src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f b/src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f index 9414e851..3cdb6b73 100644 --- a/src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f +++ b/src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f @@ -1690,8 +1690,8 @@ BEGIN_PROVIDER [logical, use_pw] call ezfio_has_ao_basis_ao_expo_pw(exist) if(exist) then - PROVIDE ao_expo_pw - if(maxval(dabs(ao_expo_pw(4,:,:))) .gt. 1d-15) use_pw = .true. + PROVIDE ao_expo_pw_ord_transp + if(maxval(dabs(ao_expo_pw_ord_transp(4,:,:))) .gt. 1d-15) use_pw = .true. endif END_PROVIDER diff --git a/src/utils/cpx_boys.irp.f b/src/utils/cpx_boys.irp.f index 844a86a4..6ddc15db 100644 --- a/src/utils/cpx_boys.irp.f +++ b/src/utils/cpx_boys.irp.f @@ -143,7 +143,7 @@ subroutine crint_1_vec(n_max, rho, vals) - 0.33333333333333333333d0) * rho & + 1.0d0 - if(n > 0) then + if(n_max > 0) then vals(1) = (((((((((1.198144314086343d-08 * rho & - 1.312253296380281d-07) * rho & @@ -157,7 +157,7 @@ subroutine crint_1_vec(n_max, rho, vals) - 2.000000000000000d-01) * rho & + 3.333333333333333d-01 - if(n > 1) then + if(n_max > 1) then vals(2) = (((((((((1.102292768959436d-08 * rho & - 1.198144314086343d-07) * rho & @@ -171,7 +171,7 @@ subroutine crint_1_vec(n_max, rho, vals) - 1.428571428571428d-01) * rho & + 2.000000000000000d-01 - if(n > 2) then + if(n_max > 2) then vals(3) = (((((((((1.020641452740218d-08 * rho & - 1.102292768959436d-07) * rho & @@ -200,9 +200,9 @@ subroutine crint_1_vec(n_max, rho, vals) + 1.0d0 / tmp enddo - endif ! n > 2 - endif ! n > 1 - endif ! n > 0 + endif ! n_max > 2 + endif ! n_max > 1 + endif ! n_max > 0 else @@ -515,7 +515,7 @@ subroutine crint_2_vec(n_max, rho, vals) - 0.33333333333333333333d0) * rho & + 1.0d0 - if(n > 0) then + if(n_max > 0) then vals(1) = (((((((((1.198144314086343d-08 * rho & - 1.312253296380281d-07) * rho & @@ -529,7 +529,7 @@ subroutine crint_2_vec(n_max, rho, vals) - 2.000000000000000d-01) * rho & + 3.333333333333333d-01 - if(n > 1) then + if(n_max > 1) then vals(2) = (((((((((1.102292768959436d-08 * rho & - 1.198144314086343d-07) * rho & @@ -543,7 +543,7 @@ subroutine crint_2_vec(n_max, rho, vals) - 1.428571428571428d-01) * rho & + 2.000000000000000d-01 - if(n > 2) then + if(n_max > 2) then vals(3) = (((((((((1.020641452740218d-08 * rho & - 1.102292768959436d-07) * rho & @@ -572,9 +572,9 @@ subroutine crint_2_vec(n_max, rho, vals) + 1.0d0 / tmp enddo - endif ! n > 2 - endif ! n > 1 - endif ! n > 0 + endif ! n_max > 2 + endif ! n_max > 1 + endif ! n_max > 0 else