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This commit is contained in:
Anthony Scemama 2019-06-28 00:06:51 +02:00
parent a4d2e39978
commit d742bdd655
2 changed files with 0 additions and 56 deletions
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30
src/casscf/test_two_rdm.irp.f
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@ -1,30 +0,0 @@
program print_two_rdm
implicit none
integer :: i,j,k,l
read_wf = .True.
TOUCH read_wf
double precision, parameter :: thr = 1.d-15
double precision :: accu,twodm
accu = 0.d0
do i=1,n_act_orb
do j=1,n_act_orb
do k=1,n_act_orb
do l=1,n_act_orb
twodm = coussin_peter_two_rdm_mo(list_act(i),list_act(j),list_act(k),list_act(l))
if(dabs(twodm - P0tuvx(i,j,k,l)).gt.thr)then
print*,''
print*,'sum'
write(*,'(3X,4(I2,X),3(F16.13,X))'), i, j, k, l, twodm,P0tuvx(i,j,k,l),dabs(twodm - P0tuvx(i,j,k,l))
print*,''
endif
accu += dabs(twodm - P0tuvx(i,j,k,l))
enddo
enddo
enddo
enddo
print*,'accu = ',accu
print*,'<accu> ',accu / dble(mo_num**4)
end

26
src/two_body_rdm/two_rdm.irp.f
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@ -1,29 +1,3 @@
BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num)]
implicit none
BEGIN_DOC
! coussin_peter_two_rdm_mo(i,j,k,l) = the two rdm that peter wants for his CASSCF
END_DOC
integer :: i,j,k,l, istate
coussin_peter_two_rdm_mo = 0.d0
do istate=1,N_states
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
coussin_peter_two_rdm_mo(i,j,k,l) = &
state_average_weight(istate) * &
( two_rdm_alpha_beta_mo(i,j,k,l,istate) + &
two_rdm_alpha_alpha_mo(i,j,k,l,istate)+ &
two_rdm_beta_beta_mo(i,j,k,l,istate) )
enddo
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]