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Update irpf90

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This commit is contained in:
Anthony Scemama 2023-10-19 17:51:17 +02:00
parent 7369b1488b
commit 06b8370e42
3 changed files with 10 additions and 8 deletions
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2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6

14
src/mo_two_e_ints/mo_bi_integrals_erf.irp.f
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@ -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

2
src/mu_of_r/mu_of_r_conditions.irp.f
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@ -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
!