9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-20 01:33:26 +02:00

Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

This commit is contained in:
Anthony Scemama 2023-10-19 17:52:34 +02:00
commit ec282e5b5d
4 changed files with 11 additions and 8 deletions

View File

@ -127,6 +127,7 @@ def main(arguments):
l_repository = list(d_tmp.keys())
if l_repository == []:
l_result = []
l_plugins = []
else:
m_instance = ModuleHandler(l_repository)
l_plugins = [module for module in m_instance.l_module]

2
external/irpf90 vendored

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

View File

@ -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

View File

@ -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
!