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https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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commit
ec282e5b5d
@ -127,6 +127,7 @@ def main(arguments):
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l_repository = list(d_tmp.keys())
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if l_repository == []:
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l_result = []
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l_plugins = []
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else:
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m_instance = ModuleHandler(l_repository)
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l_plugins = [module for module in m_instance.l_module]
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2
external/irpf90
vendored
2
external/irpf90
vendored
@ -1 +1 @@
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Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
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Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
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@ -9,25 +9,27 @@ subroutine mo_two_e_integrals_erf_index(i,j,k,l,i1)
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integer(key_kind) :: p,q,r,s,i2
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p = min(i,k)
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r = max(i,k)
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p = p+ishft(r*r-r,-1)
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p = p+shiftr(r*r-r,1)
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q = min(j,l)
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s = max(j,l)
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q = q+ishft(s*s-s,-1)
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q = q+shiftr(s*s-s,1)
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i1 = min(p,q)
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i2 = max(p,q)
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i1 = i1+ishft(i2*i2-i2,-1)
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i1 = i1+shiftr(i2*i2-i2,1)
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end
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BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ]
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use map_module
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implicit none
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integer(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijk(N_int,3)
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BEGIN_DOC
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! If True, the map of MO two-electron integrals is provided
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END_DOC
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integer(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijk(N_int,3)
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double precision :: cpu_1, cpu_2, wall_1, wall_2
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PROVIDE mo_class
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real :: map_mb
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@ -128,7 +128,7 @@
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BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
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implicit none
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BEGIN_DOC
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! average value of mu(r) weighted with the total one-e density and divised by the number of electrons
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! average value of mu(r) weighted with the total one-e density and divided by the number of electrons
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!
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! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
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!
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