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put the correct weight in the 2RDM

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This commit is contained in:
Emmanuel Giner LCT 2019-10-25 01:30:30 +02:00
parent 4257399ca9
commit 65a5b87a43
3 changed files with 17 additions and 11 deletions
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12
src/casscf/get_energy.irp.f
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@ -5,11 +5,17 @@ program print_2rdm
! !
! useful to test the active part of the spin trace 2 rdms ! useful to test the active part of the spin trace 2 rdms
END_DOC END_DOC
no_vvvv_integrals = .True. !no_vvvv_integrals = .True.
read_wf = .True. read_wf = .True.
touch read_wf no_vvvv_integrals !touch read_wf no_vvvv_integrals
!call routine !call routine
call routine_bis !call routine_bis
call print_grad
end
subroutine print_grad
implicit none
end end
subroutine routine_bis subroutine routine_bis

8
src/two_body_rdm/orb_range_2_rdm.irp.f
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@ -9,7 +9,7 @@
! = <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))
state_weights = 1.d0/dble(N_states) state_weights = state_average_weight
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 1 ispin = 1
@ -26,7 +26,7 @@
! = <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))
state_weights = 1.d0/dble(N_states) state_weights = state_average_weight
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 2 ispin = 2
@ -43,7 +43,7 @@
! = <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))
state_weights = 1.d0/dble(N_states) state_weights = state_average_weight
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
print*,'' print*,''
@ -70,7 +70,7 @@
END_DOC END_DOC
double precision, allocatable :: state_weights(:) double precision, allocatable :: state_weights(:)
allocate(state_weights(N_states)) allocate(state_weights(N_states))
state_weights = 1.d0/dble(N_states) state_weights = state_average_weight
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 4 ispin = 4

8
src/two_body_rdm/orb_range_2_rdm_openmp.irp.f
View File

@ -7,7 +7,7 @@
! = <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))
state_weights = 1.d0/dble(N_states) state_weights = state_average_weight
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 1 ispin = 1
@ -24,7 +24,7 @@
! = <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))
state_weights = 1.d0/dble(N_states) state_weights = state_average_weight
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 2 ispin = 2
@ -41,7 +41,7 @@
! = <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))
state_weights = 1.d0/dble(N_states) state_weights = state_average_weight
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
print*,'' print*,''
@ -68,7 +68,7 @@
END_DOC END_DOC
double precision, allocatable :: state_weights(:) double precision, allocatable :: state_weights(:)
allocate(state_weights(N_states)) allocate(state_weights(N_states))
state_weights = 1.d0/dble(N_states) state_weights = state_average_weight
integer :: ispin integer :: ispin
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 4 ispin = 4