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removed symmetry bug in a-b-2-RDM : warning it has no impacts on any quantity as long as all the elements of the two-rdm were used

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This commit is contained in:
Emmanuel Giner 2020-11-08 18:26:54 +01:00
parent bdbb082079
commit 6652da23f5
2 changed files with 32 additions and 4 deletions
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20
src/two_rdm_routines/update_rdm.irp.f
View File

@ -356,12 +356,20 @@
h2 = list_orb_reverse(h2)
nkeys += 1
do istate = 1, N_st
values(istate,nkeys) = c_1(istate) * phase
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
nkeys += 1
do istate = 1, N_st
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
enddo
else
! Mono beta
@ -377,12 +385,20 @@
h2 = list_orb_reverse(h2)
nkeys += 1
do istate = 1, N_st
values(istate,nkeys) = c_1(istate) * phase
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
nkeys += 1
do istate = 1, N_st
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
enddo
endif
else if(spin_trace)then

16
src/two_rdm_routines/update_state_av_rdm.irp.f
View File

@ -327,11 +327,17 @@
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
h2 = list_orb_reverse(h2)
nkeys += 1
values(nkeys) = c_1 * phase
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
enddo
else
! Mono beta
@ -346,11 +352,17 @@
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
h2 = list_orb_reverse(h2)
nkeys += 1
values(nkeys) = c_1 * phase
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
enddo
endif
else if(spin_trace)then