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renamed two rdm

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This commit is contained in:
Emmanuel Giner 2020-03-22 17:21:49 +01:00
parent 6b282c042c
commit 570a710de5
11 changed files with 316 additions and 316 deletions
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56
src/two_body_rdm/act_2_rdm.irp.f
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@ -1,8 +1,8 @@
BEGIN_PROVIDER [double precision, act_two_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] BEGIN_PROVIDER [double precision, act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! act_two_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons ! act_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
! !
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi> ! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi>
! !
@ -10,7 +10,7 @@
! !
! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta
! !
! act_two_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta ! act_2_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta
! !
! Therefore you don't necessayr have symmetry between electron 1 and 2 ! Therefore you don't necessayr have symmetry between electron 1 and 2
END_DOC END_DOC
@ -20,22 +20,22 @@
print*,'' print*,''
print*,'' print*,''
print*,'' print*,''
print*,'Providing act_two_rdm_ab_mo ' print*,'Providing act_2_rdm_ab_mo '
ispin = 3 ispin = 3
print*,'ispin = ',ispin print*,'ispin = ',ispin
act_two_rdm_ab_mo = 0.d0 act_2_rdm_ab_mo = 0.d0
call wall_time(wall_1) call wall_time(wall_1)
call orb_range_two_rdm_openmp(act_two_rdm_ab_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_openmp(act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide act_two_rdm_ab_mo',wall_2 - wall_1 print*,'Wall time to provide act_2_rdm_ab_mo',wall_2 - wall_1
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, act_two_rdm_aa_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] BEGIN_PROVIDER [double precision, act_2_rdm_aa_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! act_two_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons ! act_2_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
! !
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi> ! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi>
! !
@ -43,7 +43,7 @@
! !
! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta
! !
! act_two_rdm_aa_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta ! act_2_rdm_aa_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta
! !
! Therefore you don't necessayr have symmetry between electron 1 and 2 ! Therefore you don't necessayr have symmetry between electron 1 and 2
END_DOC END_DOC
@ -53,22 +53,22 @@
print*,'' print*,''
print*,'' print*,''
print*,'' print*,''
print*,'Providing act_two_rdm_aa_mo ' print*,'Providing act_2_rdm_aa_mo '
ispin = 1 ispin = 1
print*,'ispin = ',ispin print*,'ispin = ',ispin
act_two_rdm_aa_mo = 0.d0 act_2_rdm_aa_mo = 0.d0
call wall_time(wall_1) call wall_time(wall_1)
call orb_range_two_rdm_openmp(act_two_rdm_aa_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_openmp(act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide act_two_rdm_aa_mo',wall_2 - wall_1 print*,'Wall time to provide act_2_rdm_aa_mo',wall_2 - wall_1
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, act_two_rdm_bb_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] BEGIN_PROVIDER [double precision, act_2_rdm_bb_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! act_two_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons ! act_2_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
! !
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi> ! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
! !
@ -76,7 +76,7 @@
! !
! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is beta, electron 2 is beta ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is beta, electron 2 is beta
! !
! act_two_rdm_bb_mo(i,j,k,l,istate) = i:beta, j:beta, j:beta, l:beta ! act_2_rdm_bb_mo(i,j,k,l,istate) = i:beta, j:beta, j:beta, l:beta
! !
! Therefore you don't necessayr have symmetry between electron 1 and 2 ! Therefore you don't necessayr have symmetry between electron 1 and 2
END_DOC END_DOC
@ -86,21 +86,21 @@
print*,'' print*,''
print*,'' print*,''
print*,'' print*,''
print*,'Providing act_two_rdm_bb_mo ' print*,'Providing act_2_rdm_bb_mo '
ispin = 2 ispin = 2
print*,'ispin = ',ispin print*,'ispin = ',ispin
act_two_rdm_bb_mo = 0.d0 act_2_rdm_bb_mo = 0.d0
call wall_time(wall_1) call wall_time(wall_1)
call orb_range_two_rdm_openmp(act_two_rdm_bb_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_openmp(act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide act_two_rdm_bb_mo',wall_2 - wall_1 print*,'Wall time to provide act_2_rdm_bb_mo',wall_2 - wall_1
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] BEGIN_PROVIDER [double precision, act_2_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! act_two_rdm_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons ! act_2_rdm_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
! !
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi> ! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
! !
@ -108,7 +108,7 @@
! !
! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is beta, electron 2 is beta ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is beta, electron 2 is beta
! !
! act_two_rdm_spin_trace_mo(i,j,k,l,istate) = i:beta, j:beta, j:beta, l:beta ! act_2_rdm_spin_trace_mo(i,j,k,l,istate) = i:beta, j:beta, j:beta, l:beta
! !
! Therefore you don't necessayr have symmetry between electron 1 and 2 ! Therefore you don't necessayr have symmetry between electron 1 and 2
END_DOC END_DOC
@ -118,13 +118,13 @@
print*,'' print*,''
print*,'' print*,''
print*,'' print*,''
print*,'Providing act_two_rdm_spin_trace_mo ' print*,'Providing act_2_rdm_spin_trace_mo '
ispin = 4 ispin = 4
print*,'ispin = ',ispin print*,'ispin = ',ispin
act_two_rdm_spin_trace_mo = 0.d0 act_2_rdm_spin_trace_mo = 0.d0
call wall_time(wall_1) call wall_time(wall_1)
call orb_range_two_rdm_openmp(act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_openmp(act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide act_two_rdm_spin_trace_mo',wall_2 - wall_1 print*,'Wall time to provide act_2_rdm_spin_trace_mo',wall_2 - wall_1
END_PROVIDER END_PROVIDER

40
src/two_body_rdm/example.irp.f
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@ -35,9 +35,9 @@ subroutine routine_active_only
korb = 1 korb = 1
lorb = 1 lorb = 1
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
provide act_two_rdm_ab_mo act_two_rdm_aa_mo act_two_rdm_bb_mo act_two_rdm_spin_trace_mo provide act_2_rdm_ab_mo act_2_rdm_aa_mo act_2_rdm_bb_mo act_2_rdm_spin_trace_mo
provide state_av_act_two_rdm_ab_mo state_av_act_two_rdm_aa_mo provide state_av_act_2_rdm_ab_mo state_av_act_2_rdm_aa_mo
provide state_av_act_two_rdm_bb_mo state_av_act_two_rdm_spin_trace_mo provide state_av_act_2_rdm_bb_mo state_av_act_2_rdm_spin_trace_mo
print*,'**************************' print*,'**************************'
print*,'**************************' print*,'**************************'
do istate = 1, N_states do istate = 1, N_states
@ -55,10 +55,10 @@ subroutine routine_active_only
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
rdmab = act_two_rdm_ab_mo(l,k,j,i,istate) rdmab = act_2_rdm_ab_mo(l,k,j,i,istate)
rdmaa = act_two_rdm_aa_mo(l,k,j,i,istate) rdmaa = act_2_rdm_aa_mo(l,k,j,i,istate)
rdmbb = act_two_rdm_bb_mo(l,k,j,i,istate) rdmbb = act_2_rdm_bb_mo(l,k,j,i,istate)
rdmtot = act_two_rdm_spin_trace_mo(l,k,j,i,istate) rdmtot = act_2_rdm_spin_trace_mo(l,k,j,i,istate)
wee_ab(istate) += vijkl * rdmab wee_ab(istate) += vijkl * rdmab
@ -103,10 +103,10 @@ subroutine routine_active_only
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
rdm_aa_st_av = state_av_act_two_rdm_aa_mo(l,k,j,i) rdm_aa_st_av = state_av_act_2_rdm_aa_mo(l,k,j,i)
rdm_bb_st_av = state_av_act_two_rdm_bb_mo(l,k,j,i) rdm_bb_st_av = state_av_act_2_rdm_bb_mo(l,k,j,i)
rdm_ab_st_av = state_av_act_two_rdm_ab_mo(l,k,j,i) rdm_ab_st_av = state_av_act_2_rdm_ab_mo(l,k,j,i)
rdm_tot_st_av = state_av_act_two_rdm_spin_trace_mo(l,k,j,i) rdm_tot_st_av = state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
wee_aa_st_av += vijkl * rdm_aa_st_av wee_aa_st_av += vijkl * rdm_aa_st_av
wee_bb_st_av += vijkl * rdm_bb_st_av wee_bb_st_av += vijkl * rdm_bb_st_av
@ -169,7 +169,7 @@ subroutine routine_full_mos
korb = 1 korb = 1
lorb = 1 lorb = 1
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
provide full_occ_two_rdm_ab_mo full_occ_two_rdm_aa_mo full_occ_two_rdm_bb_mo full_occ_two_rdm_spin_trace_mo provide full_occ_2_rdm_ab_mo full_occ_2_rdm_aa_mo full_occ_2_rdm_bb_mo full_occ_2_rdm_spin_trace_mo
print*,'**************************' print*,'**************************'
print*,'**************************' print*,'**************************'
do istate = 1, N_states do istate = 1, N_states
@ -183,10 +183,10 @@ subroutine routine_full_mos
lorb = list_core_inact_act(l) lorb = list_core_inact_act(l)
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
rdmaa = full_occ_two_rdm_aa_mo(l,k,j,i,istate) rdmaa = full_occ_2_rdm_aa_mo(l,k,j,i,istate)
rdmab = full_occ_two_rdm_ab_mo(l,k,j,i,istate) rdmab = full_occ_2_rdm_ab_mo(l,k,j,i,istate)
rdmbb = full_occ_two_rdm_bb_mo(l,k,j,i,istate) rdmbb = full_occ_2_rdm_bb_mo(l,k,j,i,istate)
rdmtot = full_occ_two_rdm_spin_trace_mo(l,k,j,i,istate) rdmtot = full_occ_2_rdm_spin_trace_mo(l,k,j,i,istate)
wee_ab(istate) += vijkl * rdmab wee_ab(istate) += vijkl * rdmab
wee_aa(istate) += vijkl * rdmaa wee_aa(istate) += vijkl * rdmaa
@ -227,10 +227,10 @@ subroutine routine_full_mos
lorb = list_core_inact_act(l) lorb = list_core_inact_act(l)
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
rdm_aa_st_av = state_av_full_occ_two_rdm_aa_mo(l,k,j,i) rdm_aa_st_av = state_av_full_occ_2_rdm_aa_mo(l,k,j,i)
rdm_bb_st_av = state_av_full_occ_two_rdm_bb_mo(l,k,j,i) rdm_bb_st_av = state_av_full_occ_2_rdm_bb_mo(l,k,j,i)
rdm_ab_st_av = state_av_full_occ_two_rdm_ab_mo(l,k,j,i) rdm_ab_st_av = state_av_full_occ_2_rdm_ab_mo(l,k,j,i)
rdm_tot_st_av = state_av_full_occ_two_rdm_spin_trace_mo(l,k,j,i) rdm_tot_st_av = state_av_full_occ_2_rdm_spin_trace_mo(l,k,j,i)
wee_aa_st_av += vijkl * rdm_aa_st_av wee_aa_st_av += vijkl * rdm_aa_st_av
wee_bb_st_av += vijkl * rdm_bb_st_av wee_bb_st_av += vijkl * rdm_bb_st_av

176
src/two_body_rdm/full_orb_2_rdm.irp.f
View File

@ -1,10 +1,10 @@
BEGIN_PROVIDER [double precision, full_occ_two_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] BEGIN_PROVIDER [double precision, full_occ_2_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
implicit none implicit none
full_occ_two_rdm_ab_mo = 0.d0 full_occ_2_rdm_ab_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
BEGIN_DOC BEGIN_DOC
! full_occ_two_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons ! full_occ_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
! !
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi> ! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi>
! !
@ -14,13 +14,13 @@
! !
! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is ALPHA, electron 2 is BETA ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is ALPHA, electron 2 is BETA
! !
! act_two_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta ! act_2_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta
! !
! Therefore you don't necessary have symmetry between electron 1 and 2 ! Therefore you don't necessary have symmetry between electron 1 and 2
! !
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero ! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC END_DOC
full_occ_two_rdm_ab_mo = 0.d0 full_occ_2_rdm_ab_mo = 0.d0
do istate = 1, N_states do istate = 1, N_states
!! PURE ACTIVE PART ALPHA-BETA !! PURE ACTIVE PART ALPHA-BETA
!! !!
@ -33,8 +33,8 @@
do l = 1, n_act_orb do l = 1, n_act_orb
lorb = list_act(l) lorb = list_act(l)
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_ab_mo(lorb,korb,jorb,iorb,istate) = & full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb,istate) = &
act_two_rdm_ab_mo(l,k,j,i,istate) act_2_rdm_ab_mo(l,k,j,i,istate)
enddo enddo
enddo enddo
enddo enddo
@ -48,7 +48,7 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -62,7 +62,7 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -74,7 +74,7 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0 full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0
enddo enddo
enddo enddo
@ -91,7 +91,7 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -105,7 +105,7 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -117,7 +117,7 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0 full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0
enddo enddo
enddo enddo
endif endif
@ -126,12 +126,12 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, full_occ_two_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] BEGIN_PROVIDER [double precision, full_occ_2_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
implicit none implicit none
full_occ_two_rdm_aa_mo = 0.d0 full_occ_2_rdm_aa_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
BEGIN_DOC BEGIN_DOC
! full_occ_two_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/alpha electrons ! full_occ_2_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/alpha electrons
! !
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \alpha} a_{l \alpha} a_{k \alpha} |Psi> ! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \alpha} a_{l \alpha} a_{k \alpha} |Psi>
! !
@ -153,8 +153,8 @@
korb = list_act(k) korb = list_act(k)
do l = 1, n_act_orb do l = 1, n_act_orb
lorb = list_act(l) lorb = list_act(l)
full_occ_two_rdm_aa_mo(lorb,korb,jorb,iorb,istate) = & full_occ_2_rdm_aa_mo(lorb,korb,jorb,iorb,istate) = &
act_two_rdm_aa_mo(l,k,j,i,istate) act_2_rdm_aa_mo(l,k,j,i,istate)
enddo enddo
enddo enddo
enddo enddo
@ -168,11 +168,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
full_occ_two_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
full_occ_two_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
full_occ_two_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
full_occ_two_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -182,8 +182,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
full_occ_two_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0 full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0
full_occ_two_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo enddo
enddo enddo
@ -199,11 +199,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
full_occ_two_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
full_occ_two_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
full_occ_two_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
full_occ_two_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -213,8 +213,8 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
full_occ_two_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0 full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0
full_occ_two_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo enddo
enddo enddo
endif endif
@ -222,12 +222,12 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, full_occ_two_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] BEGIN_PROVIDER [double precision, full_occ_2_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
implicit none implicit none
full_occ_two_rdm_bb_mo = 0.d0 full_occ_2_rdm_bb_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
BEGIN_DOC BEGIN_DOC
! full_occ_two_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons ! full_occ_2_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
! !
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi> ! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
! !
@ -249,8 +249,8 @@
korb = list_act(k) korb = list_act(k)
do l = 1, n_act_orb do l = 1, n_act_orb
lorb = list_act(l) lorb = list_act(l)
full_occ_two_rdm_bb_mo(lorb,korb,jorb,iorb,istate) = & full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb,istate) = &
act_two_rdm_bb_mo(l,k,j,i,istate) act_2_rdm_bb_mo(l,k,j,i,istate)
enddo enddo
enddo enddo
enddo enddo
@ -264,11 +264,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
full_occ_two_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
full_occ_two_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
full_occ_two_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
full_occ_two_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -278,8 +278,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
full_occ_two_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0 full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0
full_occ_two_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo enddo
enddo enddo
@ -295,11 +295,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
full_occ_two_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
full_occ_two_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
full_occ_two_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
full_occ_two_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -309,8 +309,8 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
full_occ_two_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0 full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0
full_occ_two_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo enddo
enddo enddo
endif endif
@ -318,12 +318,12 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, full_occ_two_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] BEGIN_PROVIDER [double precision, full_occ_2_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
implicit none implicit none
full_occ_two_rdm_spin_trace_mo = 0.d0 full_occ_2_rdm_spin_trace_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
BEGIN_DOC BEGIN_DOC
! full_occ_two_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons ! full_occ_2_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
! !
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi> ! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
! !
@ -346,8 +346,8 @@
korb = list_act(k) korb = list_act(k)
do l = 1, n_act_orb do l = 1, n_act_orb
lorb = list_act(l) lorb = list_act(l)
full_occ_two_rdm_spin_trace_mo(lorb,korb,jorb,iorb,istate) += & full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb,istate) += &
act_two_rdm_spin_trace_mo(l,k,j,i,istate) act_2_rdm_spin_trace_mo(l,k,j,i,istate)
enddo enddo
enddo enddo
enddo enddo
@ -364,11 +364,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -377,8 +377,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo enddo
enddo enddo
if (.not.no_core_density)then if (.not.no_core_density)then
@ -390,11 +390,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -403,8 +403,8 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo enddo
enddo enddo
endif endif
@ -420,11 +420,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -433,8 +433,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo enddo
enddo enddo
if (.not.no_core_density)then if (.not.no_core_density)then
@ -446,11 +446,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -459,8 +459,8 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo enddo
enddo enddo
endif endif
@ -476,14 +476,14 @@
korb = list_inact(k) korb = list_inact(k)
! ALPHA INACTIVE - BETA ACTIVE ! ALPHA INACTIVE - BETA ACTIVE
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! beta alph beta alph ! beta alph beta alph
full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! BETA INACTIVE - ALPHA ACTIVE ! BETA INACTIVE - ALPHA ACTIVE
! beta alph beta alpha ! beta alph beta alpha
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -493,8 +493,8 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0 full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0
full_occ_two_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0 full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0
enddo enddo
enddo enddo
@ -510,14 +510,14 @@
korb = list_core(k) korb = list_core(k)
!! BETA ACTIVE - ALPHA CORE !! BETA ACTIVE - ALPHA CORE
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate)
! beta alph beta alph ! beta alph beta alph
full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate)
!! ALPHA ACTIVE - BETA CORE !! ALPHA ACTIVE - BETA CORE
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! beta alph beta alph ! beta alph beta alph
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate) full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo enddo
enddo enddo
enddo enddo
@ -527,8 +527,8 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0 full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0
full_occ_two_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0 full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0
enddo enddo
enddo enddo

46
src/two_body_rdm/state_av_act_2rdm.irp.f
View File

@ -1,9 +1,9 @@
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_aa_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] BEGIN_PROVIDER [double precision, state_av_act_2_rdm_aa_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
implicit none implicit none
double precision, allocatable :: state_weights(:) double precision, allocatable :: state_weights(:)
BEGIN_DOC BEGIN_DOC
! state_av_act_two_rdm_aa_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs ! state_av_act_2_rdm_aa_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi> ! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
END_DOC END_DOC
allocate(state_weights(N_states)) allocate(state_weights(N_states))
@ -11,20 +11,20 @@
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 1 ispin = 1
state_av_act_two_rdm_aa_mo = 0.D0 state_av_act_2_rdm_aa_mo = 0.D0
call wall_time(wall_1) call wall_time(wall_1)
double precision :: wall_1, wall_2 double precision :: wall_1, wall_2
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_aa_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide state_av_act_two_rdm_aa_mo',wall_2 - wall_1 print*,'Wall time to provide state_av_act_2_rdm_aa_mo',wall_2 - wall_1
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_bb_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] BEGIN_PROVIDER [double precision, state_av_act_2_rdm_bb_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
implicit none implicit none
double precision, allocatable :: state_weights(:) double precision, allocatable :: state_weights(:)
BEGIN_DOC BEGIN_DOC
! state_av_act_two_rdm_bb_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs ! state_av_act_2_rdm_bb_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi> ! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
END_DOC END_DOC
allocate(state_weights(N_states)) allocate(state_weights(N_states))
@ -32,20 +32,20 @@
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 2 ispin = 2
state_av_act_two_rdm_bb_mo = 0.d0 state_av_act_2_rdm_bb_mo = 0.d0
call wall_time(wall_1) call wall_time(wall_1)
double precision :: wall_1, wall_2 double precision :: wall_1, wall_2
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_bb_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide state_av_act_two_rdm_bb_mo',wall_2 - wall_1 print*,'Wall time to provide state_av_act_2_rdm_bb_mo',wall_2 - wall_1
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] BEGIN_PROVIDER [double precision, state_av_act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
implicit none implicit none
double precision, allocatable :: state_weights(:) double precision, allocatable :: state_weights(:)
BEGIN_DOC BEGIN_DOC
! state_av_act_two_rdm_ab_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs ! state_av_act_2_rdm_ab_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi> ! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
END_DOC END_DOC
allocate(state_weights(N_states)) allocate(state_weights(N_states))
@ -55,26 +55,26 @@
print*,'' print*,''
print*,'' print*,''
print*,'' print*,''
print*,'providint state_av_act_two_rdm_ab_mo ' print*,'providint state_av_act_2_rdm_ab_mo '
ispin = 3 ispin = 3
print*,'ispin = ',ispin print*,'ispin = ',ispin
state_av_act_two_rdm_ab_mo = 0.d0 state_av_act_2_rdm_ab_mo = 0.d0
call wall_time(wall_1) call wall_time(wall_1)
double precision :: wall_1, wall_2 double precision :: wall_1, wall_2
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_ab_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide state_av_act_two_rdm_ab_mo',wall_2 - wall_1 print*,'Wall time to provide state_av_act_2_rdm_ab_mo',wall_2 - wall_1
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] BEGIN_PROVIDER [double precision, state_av_act_2_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! state_av_act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices ! state_av_act_2_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
! The active part of the two-electron energy can be computed as: ! The active part of the two-electron energy can be computed as:
! !
! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll > ! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_2_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
! !
! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l) ! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
END_DOC END_DOC
@ -84,14 +84,14 @@
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 4 ispin = 4
state_av_act_two_rdm_spin_trace_mo = 0.d0 state_av_act_2_rdm_spin_trace_mo = 0.d0
integer :: i integer :: i
call wall_time(wall_1) call wall_time(wall_1)
double precision :: wall_1, wall_2 double precision :: wall_1, wall_2
print*,'providing state_av_act_two_rdm_spin_trace_mo ' print*,'providing state_av_act_2_rdm_spin_trace_mo '
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Time to provide state_av_act_two_rdm_spin_trace_mo',wall_2 - wall_1 print*,'Time to provide state_av_act_2_rdm_spin_trace_mo',wall_2 - wall_1
END_PROVIDER END_PROVIDER

176
src/two_body_rdm/state_av_full_orb_2_rdm.irp.f
View File

@ -1,10 +1,10 @@
BEGIN_PROVIDER [double precision, state_av_full_occ_two_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
implicit none implicit none
state_av_full_occ_two_rdm_ab_mo = 0.d0 state_av_full_occ_2_rdm_ab_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC BEGIN_DOC
! state_av_full_occ_two_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta electrons ! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta electrons
! !
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi> ! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi>
! !
@ -14,13 +14,13 @@
! !
! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is ALPHA, electron 2 is BETA ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is ALPHA, electron 2 is BETA
! !
! state_av_full_occ_two_rdm_ab_mo(i,j,k,l) = i:alpha, j:beta, j:alpha, l:beta ! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = i:alpha, j:beta, j:alpha, l:beta
! !
! Therefore you don't necessary have symmetry between electron 1 and 2 ! Therefore you don't necessary have symmetry between electron 1 and 2
! !
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero ! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC END_DOC
state_av_full_occ_two_rdm_ab_mo = 0.d0 state_av_full_occ_2_rdm_ab_mo = 0.d0
do i = 1, n_act_orb do i = 1, n_act_orb
iorb = list_act(i) iorb = list_act(i)
do j = 1, n_act_orb do j = 1, n_act_orb
@ -30,8 +30,8 @@
do l = 1, n_act_orb do l = 1, n_act_orb
lorb = list_act(l) lorb = list_act(l)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_ab_mo(lorb,korb,jorb,iorb) = & state_av_full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb) = &
state_av_act_two_rdm_ab_mo(l,k,j,i) state_av_act_2_rdm_ab_mo(l,k,j,i)
enddo enddo
enddo enddo
enddo enddo
@ -45,7 +45,7 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -59,7 +59,7 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -71,7 +71,7 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0 state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0
enddo enddo
enddo enddo
@ -88,7 +88,7 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -102,7 +102,7 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -114,7 +114,7 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0 state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0
enddo enddo
enddo enddo
endif endif
@ -122,12 +122,12 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_full_occ_two_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
implicit none implicit none
state_av_full_occ_two_rdm_aa_mo = 0.d0 state_av_full_occ_2_rdm_aa_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC BEGIN_DOC
! state_av_full_occ_two_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons ! state_av_full_occ_2_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons
! !
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \alpha} a_{l \alpha} a_{k \alpha} |Psi> ! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \alpha} a_{l \alpha} a_{k \alpha} |Psi>
! !
@ -148,8 +148,8 @@
korb = list_act(k) korb = list_act(k)
do l = 1, n_act_orb do l = 1, n_act_orb
lorb = list_act(l) lorb = list_act(l)
state_av_full_occ_two_rdm_aa_mo(lorb,korb,jorb,iorb) = & state_av_full_occ_2_rdm_aa_mo(lorb,korb,jorb,iorb) = &
state_av_act_two_rdm_aa_mo(l,k,j,i) state_av_act_2_rdm_aa_mo(l,k,j,i)
enddo enddo
enddo enddo
enddo enddo
@ -163,11 +163,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
state_av_full_occ_two_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_two_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_two_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_two_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -177,8 +177,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
state_av_full_occ_two_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0
state_av_full_occ_two_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0
enddo enddo
enddo enddo
@ -194,11 +194,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
state_av_full_occ_two_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_two_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_two_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_two_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -208,20 +208,20 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
state_av_full_occ_two_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0
state_av_full_occ_two_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0
enddo enddo
enddo enddo
endif endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_full_occ_two_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
implicit none implicit none
state_av_full_occ_two_rdm_bb_mo = 0.d0 state_av_full_occ_2_rdm_bb_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC BEGIN_DOC
! state_av_full_occ_two_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons ! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
! !
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi> ! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
! !
@ -242,8 +242,8 @@
korb = list_act(k) korb = list_act(k)
do l = 1, n_act_orb do l = 1, n_act_orb
lorb = list_act(l) lorb = list_act(l)
state_av_full_occ_two_rdm_bb_mo(lorb,korb,jorb,iorb) = & state_av_full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb) = &
state_av_act_two_rdm_bb_mo(l,k,j,i) state_av_act_2_rdm_bb_mo(l,k,j,i)
enddo enddo
enddo enddo
enddo enddo
@ -257,11 +257,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
state_av_full_occ_two_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_two_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_two_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_two_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -271,8 +271,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
state_av_full_occ_two_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0
state_av_full_occ_two_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0
enddo enddo
enddo enddo
@ -288,11 +288,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
state_av_full_occ_two_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_two_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_two_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_two_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -302,20 +302,20 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
state_av_full_occ_two_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0
state_av_full_occ_two_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0
enddo enddo
enddo enddo
endif endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_full_occ_two_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
implicit none implicit none
state_av_full_occ_two_rdm_spin_trace_mo = 0.d0 state_av_full_occ_2_rdm_spin_trace_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC BEGIN_DOC
! state_av_full_occ_two_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons ! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
! !
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi> ! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
! !
@ -337,8 +337,8 @@
korb = list_act(k) korb = list_act(k)
do l = 1, n_act_orb do l = 1, n_act_orb
lorb = list_act(l) lorb = list_act(l)
state_av_full_occ_two_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += & state_av_full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += &
state_av_act_two_rdm_spin_trace_mo(l,k,j,i) state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
enddo enddo
enddo enddo
enddo enddo
@ -355,11 +355,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -368,8 +368,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
enddo enddo
enddo enddo
if (.not.no_core_density)then if (.not.no_core_density)then
@ -381,11 +381,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -394,8 +394,8 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
enddo enddo
enddo enddo
endif endif
@ -411,11 +411,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -424,8 +424,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
enddo enddo
enddo enddo
if (.not.no_core_density)then if (.not.no_core_density)then
@ -437,11 +437,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -450,8 +450,8 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
enddo enddo
enddo enddo
endif endif
@ -467,14 +467,14 @@
korb = list_inact(k) korb = list_inact(k)
! ALPHA INACTIVE - BETA ACTIVE ! ALPHA INACTIVE - BETA ACTIVE
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
! beta alph beta alph ! beta alph beta alph
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
! BETA INACTIVE - ALPHA ACTIVE ! BETA INACTIVE - ALPHA ACTIVE
! beta alph beta alpha ! beta alph beta alpha
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -484,8 +484,8 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0 state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0
enddo enddo
enddo enddo
@ -501,14 +501,14 @@
korb = list_core(k) korb = list_core(k)
!! BETA ACTIVE - ALPHA CORE !! BETA ACTIVE - ALPHA CORE
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb)
! beta alph beta alph ! beta alph beta alph
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb)
!! ALPHA ACTIVE - BETA CORE !! ALPHA ACTIVE - BETA CORE
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb)
! beta alph beta alph ! beta alph beta alph
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -518,8 +518,8 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0
state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0 state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0
enddo enddo
enddo enddo

36
src/two_rdm_routines/all_states_david.irp.f
View File

@ -1,4 +1,4 @@
subroutine orb_range_all_states_two_rdm(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_0,N_st,sze) subroutine orb_range_all_states_2_rdm(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_0,N_st,sze)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -31,7 +31,7 @@ subroutine orb_range_all_states_two_rdm(big_array,dim1,norb,list_orb,list_orb_re
size(u_t, 1), & size(u_t, 1), &
N_det, N_st) N_det, N_st)
call orb_range_all_states_two_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,1,N_det,0,1) call orb_range_all_states_2_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t) deallocate(u_t)
do k=1,N_st do k=1,N_st
@ -40,7 +40,7 @@ subroutine orb_range_all_states_two_rdm(big_array,dim1,norb,list_orb,list_orb_re
end end
subroutine orb_range_all_states_two_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) subroutine orb_range_all_states_2_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -60,15 +60,15 @@ subroutine orb_range_all_states_two_rdm_work(big_array,dim1,norb,list_orb,list_o
select case (N_int) select case (N_int)
case (1) case (1)
call orb_range_all_states_two_rdm_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_all_states_2_rdm_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (2) case (2)
call orb_range_all_states_two_rdm_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_all_states_2_rdm_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (3) case (3)
call orb_range_all_states_two_rdm_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_all_states_2_rdm_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (4) case (4)
call orb_range_all_states_two_rdm_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_all_states_2_rdm_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case default case default
call orb_range_all_states_two_rdm_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_all_states_2_rdm_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
end select end select
end end
@ -76,7 +76,7 @@ end
BEGIN_TEMPLATE BEGIN_TEMPLATE
subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) subroutine orb_range_all_states_2_rdm_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -129,7 +129,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb
else if(ispin == 4)then else if(ispin == 4)then
spin_trace = .True. spin_trace = .True.
else else
print*,'Wrong parameter for ispin in general_two_rdm_dm_nstates_work' print*,'Wrong parameter for ispin in general_2_rdm_dm_nstates_work'
print*,'ispin = ',ispin print*,'ispin = ',ispin
stop stop
endif endif
@ -249,7 +249,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb
c_2(l) = u_t(l,k_a) c_2(l) = u_t(l,k_a)
c_contrib(l) = c_1(l) * c_2(l) c_contrib(l) = c_1(l) * c_2(l)
enddo enddo
call orb_range_off_diagonal_double_to_two_rdm_ab_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) call orb_range_off_diagonal_double_to_2_rdm_ab_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
enddo enddo
endif endif
@ -326,9 +326,9 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb
enddo enddo
if(alpha_beta.or.spin_trace.or.alpha_alpha)then if(alpha_beta.or.spin_trace.or.alpha_alpha)then
! increment the alpha/beta part for single excitations ! increment the alpha/beta part for single excitations
call orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) call orb_range_off_diagonal_single_to_2_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
! increment the alpha/alpha part for single excitations ! increment the alpha/alpha part for single excitations
call orb_range_off_diagonal_single_to_two_rdm_aa_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) call orb_range_off_diagonal_single_to_2_rdm_aa_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
endif endif
enddo enddo
@ -351,7 +351,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb
c_2(l) = u_t(l,k_a) c_2(l) = u_t(l,k_a)
c_contrib(l) += c_1(l) * c_2(l) c_contrib(l) += c_1(l) * c_2(l)
enddo enddo
call orb_range_off_diagonal_double_to_two_rdm_aa_dm_all_states(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) call orb_range_off_diagonal_double_to_2_rdm_aa_dm_all_states(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
enddo enddo
endif endif
@ -418,9 +418,9 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb
enddo enddo
if(alpha_beta.or.spin_trace.or.beta_beta)then if(alpha_beta.or.spin_trace.or.beta_beta)then
! increment the alpha/beta part for single excitations ! increment the alpha/beta part for single excitations
call orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) call orb_range_off_diagonal_single_to_2_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
! increment the beta /beta part for single excitations ! increment the beta /beta part for single excitations
call orb_range_off_diagonal_single_to_two_rdm_bb_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) call orb_range_off_diagonal_single_to_2_rdm_bb_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
endif endif
enddo enddo
@ -442,7 +442,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb
c_2(l) = u_t(l,k_a) c_2(l) = u_t(l,k_a)
c_contrib(l) = c_1(l) * c_2(l) c_contrib(l) = c_1(l) * c_2(l)
enddo enddo
call orb_range_off_diagonal_double_to_two_rdm_bb_dm_all_states(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) call orb_range_off_diagonal_double_to_2_rdm_bb_dm_all_states(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
ASSERT (l_a <= N_det) ASSERT (l_a <= N_det)
enddo enddo
@ -475,7 +475,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb
enddo enddo
call orb_range_diagonal_contrib_to_all_two_rdm_dm_all_states(tmp_det,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) call orb_range_diagonal_contrib_to_all_2_rdm_dm_all_states(tmp_det,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
end do end do
!!$OMP END DO !!$OMP END DO

32
src/two_rdm_routines/all_states_david_openmp.irp.f
View File

@ -1,4 +1,4 @@
subroutine orb_range_two_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sze) subroutine orb_range_2_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sze)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -30,7 +30,7 @@ subroutine orb_range_two_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,
size(u_t, 1), & size(u_t, 1), &
N_det, N_st) N_det, N_st)
call orb_range_two_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,1,N_det,0,1) call orb_range_2_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t) deallocate(u_t)
do k=1,N_st do k=1,N_st
@ -39,7 +39,7 @@ subroutine orb_range_two_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,
end end
subroutine orb_range_two_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) subroutine orb_range_2_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -58,15 +58,15 @@ subroutine orb_range_two_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,
select case (N_int) select case (N_int)
case (1) case (1)
call orb_range_two_rdm_openmp_work_1(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_2_rdm_openmp_work_1(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (2) case (2)
call orb_range_two_rdm_openmp_work_2(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_2_rdm_openmp_work_2(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (3) case (3)
call orb_range_two_rdm_openmp_work_3(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_2_rdm_openmp_work_3(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (4) case (4)
call orb_range_two_rdm_openmp_work_4(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_2_rdm_openmp_work_4(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case default case default
call orb_range_two_rdm_openmp_work_N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_2_rdm_openmp_work_N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
end select end select
end end
@ -74,7 +74,7 @@ end
BEGIN_TEMPLATE BEGIN_TEMPLATE
subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks use bitmasks
use omp_lib use omp_lib
implicit none implicit none
@ -128,7 +128,7 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp
else if(ispin == 4)then else if(ispin == 4)then
spin_trace = .True. spin_trace = .True.
else else
print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work' print*,'Wrong parameter for ispin in general_2_rdm_state_av_openmp_work'
print*,'ispin = ',ispin print*,'ispin = ',ispin
stop stop
endif endif
@ -353,9 +353,9 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
endif endif
! call orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) ! call orb_range_off_diag_single_to_2_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
call orb_range_off_diag_single_to_all_states_aa_dm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_single_to_all_states_aa_dm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! print*,'to do orb_range_off_diag_single_to_two_rdm_aa_dm_buffer' ! print*,'to do orb_range_off_diag_single_to_2_rdm_aa_dm_buffer'
endif endif
enddo enddo
@ -382,7 +382,7 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp
nkeys = 0 nkeys = 0
endif endif
call orb_range_off_diag_double_to_all_states_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_double_to_all_states_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! print*,'to do orb_range_off_diag_double_to_two_rdm_aa_dm_buffer' ! print*,'to do orb_range_off_diag_double_to_2_rdm_aa_dm_buffer'
enddo enddo
endif endif
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
@ -453,7 +453,7 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp
nkeys = 0 nkeys = 0
endif endif
call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! print*,'to do orb_range_off_diag_single_to_two_rdm_ab_dm_buffer' ! print*,'to do orb_range_off_diag_single_to_2_rdm_ab_dm_buffer'
! increment the beta /beta part for single excitations ! increment the beta /beta part for single excitations
if (nkeys+4 * elec_alpha_num .ge. sze_buff) then if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
@ -485,7 +485,7 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp
nkeys = 0 nkeys = 0
endif endif
call orb_range_off_diag_double_to_all_states_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_double_to_all_states_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! print*,'to do orb_range_off_diag_double_to_two_rdm_bb_dm_buffer' ! print*,'to do orb_range_off_diag_double_to_2_rdm_bb_dm_buffer'
ASSERT (l_a <= N_det) ASSERT (l_a <= N_det)
enddo enddo
@ -519,7 +519,7 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
call orb_range_diag_to_all_states_two_rdm_dm_buffer(tmp_det,c_1,N_states,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_diag_to_all_states_2_rdm_dm_buffer(tmp_det,c_1,N_states,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
nkeys = 0 nkeys = 0

14
src/two_rdm_routines/all_states_update.irp.f
View File

@ -1,4 +1,4 @@
subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm_all_states(det_1,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) subroutine orb_range_diagonal_contrib_to_all_2_rdm_dm_all_states(det_1,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1 ! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
@ -127,7 +127,7 @@
end end
subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) subroutine orb_range_off_diagonal_double_to_2_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@ -197,7 +197,7 @@
enddo enddo
end end
subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) subroutine orb_range_off_diagonal_single_to_2_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@ -322,7 +322,7 @@
endif endif
end end
subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) subroutine orb_range_off_diagonal_single_to_2_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
! !
@ -403,7 +403,7 @@
endif endif
end end
subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) subroutine orb_range_off_diagonal_single_to_2_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@ -486,7 +486,7 @@
end end
subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) subroutine orb_range_off_diagonal_double_to_2_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@ -559,7 +559,7 @@
endif endif
end end
subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) subroutine orb_range_off_diagonal_double_to_2_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for

2
src/two_rdm_routines/all_states_update_openmp.irp.f
View File

@ -1,4 +1,4 @@
subroutine orb_range_diag_to_all_states_two_rdm_dm_buffer(det_1,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) subroutine orb_range_diag_to_all_states_2_rdm_dm_buffer(det_1,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1 ! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1

40
src/two_rdm_routines/state_av_david_omp.irp.f
View File

@ -1,4 +1,4 @@
subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,u_0,N_st,sze) subroutine orb_range_2_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,u_0,N_st,sze)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -30,7 +30,7 @@ subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_
size(u_t, 1), & size(u_t, 1), &
N_det, N_st) N_det, N_st)
call orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1) call orb_range_2_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t) deallocate(u_t)
do k=1,N_st do k=1,N_st
@ -39,7 +39,7 @@ subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_
end end
subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) subroutine orb_range_2_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -58,15 +58,15 @@ subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,s
select case (N_int) select case (N_int)
case (1) case (1)
call orb_range_two_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_2_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (2) case (2)
call orb_range_two_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_2_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (3) case (3)
call orb_range_two_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_2_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (4) case (4)
call orb_range_two_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_2_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case default case default
call orb_range_two_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) call orb_range_2_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
end select end select
end end
@ -74,7 +74,7 @@ end
BEGIN_TEMPLATE BEGIN_TEMPLATE
subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks use bitmasks
use omp_lib use omp_lib
implicit none implicit none
@ -130,7 +130,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
else if(ispin == 4)then else if(ispin == 4)then
spin_trace = .True. spin_trace = .True.
else else
print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work' print*,'Wrong parameter for ispin in general_2_rdm_state_av_openmp_work'
print*,'ispin = ',ispin print*,'ispin = ',ispin
stop stop
endif endif
@ -270,8 +270,8 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
nkeys = 0 nkeys = 0
endif endif
endif endif
call orb_range_off_diag_double_to_two_rdm_ab_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_double_to_2_rdm_ab_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! print*,'todo orb_range_off_diag_double_to_two_rdm_ab_dm_buffer' ! print*,'todo orb_range_off_diag_double_to_2_rdm_ab_dm_buffer'
enddo enddo
endif endif
@ -353,13 +353,13 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
endif endif
call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_single_to_2_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the alpha/alpha part for single excitations ! increment the alpha/alpha part for single excitations
if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
endif endif
call orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_single_to_2_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
endif endif
enddo enddo
@ -386,7 +386,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
endif endif
call orb_range_off_diag_double_to_two_rdm_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_double_to_2_rdm_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
enddo enddo
endif endif
@ -457,13 +457,13 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
endif endif
call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_single_to_2_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the beta /beta part for single excitations ! increment the beta /beta part for single excitations
if (nkeys+4 * elec_alpha_num .ge. sze_buff) then if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
endif endif
call orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_single_to_2_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
endif endif
enddo enddo
@ -489,8 +489,8 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
endif endif
call orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_double_to_2_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! print*,'to do orb_range_off_diag_double_to_two_rdm_bb_dm_buffer' ! print*,'to do orb_range_off_diag_double_to_2_rdm_bb_dm_buffer'
ASSERT (l_a <= N_det) ASSERT (l_a <= N_det)
enddo enddo
@ -524,7 +524,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
call orb_range_diag_to_all_two_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_diag_to_all_2_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0 nkeys = 0

14
src/two_rdm_routines/state_av_update_omp.irp.f
View File

@ -1,4 +1,4 @@
subroutine orb_range_diag_to_all_two_rdm_dm_buffer(det_1,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) subroutine orb_range_diag_to_all_2_rdm_dm_buffer(det_1,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1 ! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
@ -175,7 +175,7 @@
end end
subroutine orb_range_off_diag_double_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) subroutine orb_range_off_diag_double_to_2_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@ -257,7 +257,7 @@
endif endif
end end
subroutine orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) subroutine orb_range_off_diag_single_to_2_rdm_ab_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@ -408,7 +408,7 @@
endif endif
end end
subroutine orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) subroutine orb_range_off_diag_single_to_2_rdm_aa_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
! !
@ -512,7 +512,7 @@
endif endif
end end
subroutine orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) subroutine orb_range_off_diag_single_to_2_rdm_bb_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@ -616,7 +616,7 @@
end end
subroutine orb_range_off_diag_double_to_two_rdm_aa_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) subroutine orb_range_off_diag_double_to_2_rdm_aa_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@ -711,7 +711,7 @@
endif endif
end end
subroutine orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) subroutine orb_range_off_diag_double_to_2_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for