diff --git a/external/irpf90 b/external/irpf90 index 0007f72f..4ab1b175 160000 --- a/external/irpf90 +++ b/external/irpf90 @@ -1 +1 @@ -Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102 +Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6 diff --git a/src/mo_two_e_ints/mo_bi_integrals_erf.irp.f b/src/mo_two_e_ints/mo_bi_integrals_erf.irp.f index e7765d71..1afc1f3c 100644 --- a/src/mo_two_e_ints/mo_bi_integrals_erf.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals_erf.irp.f @@ -9,25 +9,27 @@ subroutine mo_two_e_integrals_erf_index(i,j,k,l,i1) integer(key_kind) :: p,q,r,s,i2 p = min(i,k) r = max(i,k) - p = p+ishft(r*r-r,-1) + p = p+shiftr(r*r-r,1) q = min(j,l) s = max(j,l) - q = q+ishft(s*s-s,-1) + q = q+shiftr(s*s-s,1) i1 = min(p,q) i2 = max(p,q) - i1 = i1+ishft(i2*i2-i2,-1) + i1 = i1+shiftr(i2*i2-i2,1) end BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ] use map_module implicit none - integer(bit_kind) :: mask_ijkl(N_int,4) - integer(bit_kind) :: mask_ijk(N_int,3) - BEGIN_DOC ! If True, the map of MO two-electron integrals is provided END_DOC + integer(bit_kind) :: mask_ijkl(N_int,4) + integer(bit_kind) :: mask_ijk(N_int,3) + double precision :: cpu_1, cpu_2, wall_1, wall_2 + + PROVIDE mo_class real :: map_mb diff --git a/src/mu_of_r/mu_of_r_conditions.irp.f b/src/mu_of_r/mu_of_r_conditions.irp.f index f9c3b3b3..959950a6 100644 --- a/src/mu_of_r/mu_of_r_conditions.irp.f +++ b/src/mu_of_r/mu_of_r_conditions.irp.f @@ -128,7 +128,7 @@ BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)] implicit none BEGIN_DOC - ! average value of mu(r) weighted with the total one-e density and divised by the number of electrons + ! average value of mu(r) weighted with the total one-e density and divided by the number of electrons ! ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals !