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Fixed n_core

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This commit is contained in:
Anthony Scemama 2017-02-01 14:15:18 +01:00
parent 17386004bd
commit 848fda1836
2 changed files with 4 additions and 5 deletions
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2
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -136,7 +136,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above,
do j=comb_teeth,1,-1 do j=comb_teeth,1,-1
myVal += pt2_detail(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step myVal += pt2_detail(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step
sumabove(j) += myVal sumabove(j) += myVal
sum2above(j) += myVal**2 sum2above(j) += myVal*myVal
Nabove(j) += 1 Nabove(j) += 1
end do end do
end do mainLoop end do mainLoop

7
src/Bitmask/bitmasks.irp.f
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@ -554,16 +554,15 @@ END_PROVIDER
&BEGIN_PROVIDER [ integer, n_core_orb] &BEGIN_PROVIDER [ integer, n_core_orb]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Core orbitals bitmask ! Core + deleted orbitals bitmask
END_DOC END_DOC
integer :: i,j integer :: i,j
n_core_orb = 0 n_core_orb = 0
do i = 1, N_int do i = 1, N_int
core_bitmask(i,1) = xor(full_ijkl_bitmask(i),ior(reunion_of_cas_inact_bitmask(i,1),virt_bitmask(i,1))) core_bitmask(i,1) = xor(HF_bitmask(i,1),ior(reunion_of_cas_inact_bitmask(i,1),virt_bitmask(i,1)))
core_bitmask(i,2) = xor(full_ijkl_bitmask(i),ior(reunion_of_cas_inact_bitmask(i,2),virt_bitmask(i,1))) core_bitmask(i,2) = xor(HF_bitmask(i,2),ior(reunion_of_cas_inact_bitmask(i,2),virt_bitmask(i,1)))
n_core_orb += popcnt(core_bitmask(i,1)) n_core_orb += popcnt(core_bitmask(i,1))
enddo enddo
print*,'n_core_orb = ',n_core_orb
END_PROVIDER END_PROVIDER