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

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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
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1
bin/qp_plugins
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@ -127,6 +127,7 @@ def main(arguments):
l_repository = list(d_tmp.keys()) l_repository = list(d_tmp.keys())
if l_repository == []: if l_repository == []:
l_result = [] l_result = []
l_plugins = []
else: else:
m_instance = ModuleHandler(l_repository) m_instance = ModuleHandler(l_repository)
l_plugins = [module for module in m_instance.l_module] l_plugins = [module for module in m_instance.l_module]

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 integer(key_kind) :: p,q,r,s,i2
p = min(i,k) p = min(i,k)
r = max(i,k) r = max(i,k)
p = p+ishft(r*r-r,-1) p = p+shiftr(r*r-r,1)
q = min(j,l) q = min(j,l)
s = max(j,l) s = max(j,l)
q = q+ishft(s*s-s,-1) q = q+shiftr(s*s-s,1)
i1 = min(p,q) i1 = min(p,q)
i2 = max(p,q) i2 = max(p,q)
i1 = i1+ishft(i2*i2-i2,-1) i1 = i1+shiftr(i2*i2-i2,1)
end end
BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ] BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ]
use map_module use map_module
implicit none implicit none
integer(bit_kind) :: mask_ijkl(N_int,4)
integer(bit_kind) :: mask_ijk(N_int,3)
BEGIN_DOC BEGIN_DOC
! If True, the map of MO two-electron integrals is provided ! If True, the map of MO two-electron integrals is provided
END_DOC 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 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)] BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
implicit none implicit none
BEGIN_DOC 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 ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
! !