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indentation

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This commit is contained in:
Anthony Scemama 2019-06-27 21:41:17 +02:00
parent 9bb66d5b3a
commit 3e38912dcb
4 changed files with 516 additions and 513 deletions
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10
src/casscf/test_two_rdm.irp.f
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@ -8,11 +8,11 @@ program print_two_rdm
double precision :: accu,twodm
accu = 0.d0
do i=1,mo_num
do j=1,mo_num
do k=1,mo_num
do l=1,mo_num
twodm = coussin_peter_two_rdm_mo(i,j,k,l,1)
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),1)
if(dabs(twodm - P0tuvx(i,j,k,l)).gt.thr)then
print*,''
print*,'sum'

4
src/two_body_rdm/README.rst
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@ -2,5 +2,7 @@
two_body_rdm
============
Contains the two rdms (aa,bb,ab) stored as plain arrays
Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as
maps, with pysicists notation, consistent with the two-electron integrals in the
MO basis.

1
src/two_body_rdm/all_2rdm_routines.irp.f
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@ -1,4 +1,3 @@
subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_0,N_st,sze)
use bitmasks
implicit none

12
src/two_body_rdm/two_rdm.irp.f
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@ -1,17 +1,19 @@
BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
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
integer :: i,j,k,l, istate
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,:) = 0.5d0 * (two_rdm_alpha_beta_mo(i,j,k,l,:) + two_rdm_alpha_beta_mo(i,j,k,l,:)) &
+ two_rdm_alpha_alpha_mo(i,j,k,l,:) &
+ two_rdm_beta_beta_mo(i,j,k,l,:)
coussin_peter_two_rdm_mo (i,j,k,l,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