From d742bdd655a28648652dc9ba45ea96248a32ce11 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 28 Jun 2019 00:06:51 +0200 Subject: [PATCH] Cleaning --- src/casscf/test_two_rdm.irp.f | 30 ------------------------------ src/two_body_rdm/two_rdm.irp.f | 26 -------------------------- 2 files changed, 56 deletions(-) delete mode 100644 src/casscf/test_two_rdm.irp.f diff --git a/src/casscf/test_two_rdm.irp.f b/src/casscf/test_two_rdm.irp.f deleted file mode 100644 index 9abe0aa0..00000000 --- a/src/casscf/test_two_rdm.irp.f +++ /dev/null @@ -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 / dble(mo_num**4) - -end diff --git a/src/two_body_rdm/two_rdm.irp.f b/src/two_body_rdm/two_rdm.irp.f index a75a92cc..89eecdcc 100644 --- a/src/two_body_rdm/two_rdm.irp.f +++ b/src/two_body_rdm/two_rdm.irp.f @@ -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)]