Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 in…

…to dev-stable
QuantumPackage · Feb 7, 2025 · fcf8898 · fcf8898
2 parents 25e98da + 8c7184f
commit fcf8898
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diff --git a/external/ezfio b/external/ezfio
diff --git a/scripts/qp_exc_energy.py b/scripts/qp_exc_energy.py
@@ -157,11 +157,15 @@ def compute(data):
 B = np.array( [ [ data[-1][0] ],
                 [ data[-2][0] ] ] )
 E0 = np.linalg.solve(A,B)[1]
+E0 = E0[0]
+
 A = np.array( [ [ data[-1][4], 1. ],
                 [ data[-2][4], 1. ] ] )
 B = np.array( [ [ data[-1][3] ],
                 [ data[-2][3] ] ] )
 E1 = np.linalg.solve(A,B)[1]
+E1 = E1[0]
+
 average_2 = (E1-E0)*to_eV
 
 A = np.array( [ [ data[-1][1], 1. ],
@@ -170,14 +174,18 @@ def compute(data):
 B = np.array( [ [ data[-1][0] ],
                 [ data[-2][0] ],
                 [ data[-3][0] ] ] )
-E0 = np.linalg.lstsq(A,B,rcond=None)[0][1]
+E0 = np.linalg.lstsq(A,B,rcond=None)[0]
+E0 = E0[0][0]
+
 A = np.array( [ [ data[-1][4], 1. ],
                 [ data[-2][4], 1. ],
                 [ data[-3][4], 1. ] ] )
 B = np.array( [ [ data[-1][3] ],
                 [ data[-2][3] ],
                 [ data[-3][3] ] ] )
-E1 = np.linalg.lstsq(A,B,rcond=None)[0][1]
+E1 = np.linalg.lstsq(A,B,rcond=None)[0]
+E1 = E1[0][0]
+
 average_3 = (E1-E0)*to_eV
 
 exc = ((data[-1][3] + data[-1][4]) - (data[-1][0] + data[-1][1])) * to_eV

diff --git a/src/casscf_cipsi/chol_bielec.irp.f b/src/casscf_cipsi/chol_bielec.irp.f
@@ -191,10 +191,15 @@ double precision function bielec_PQxx_no(i_mo, j_mo, i_ca, j_ca)
  END_DOC
  integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
  integer :: ii_ca, jj_ca
- double precision :: bielec_no_basis
  ii_ca = list_core_inact_act(i_ca)
  jj_ca = list_core_inact_act(j_ca)
- bielec_PQxx_no = bielec_no_basis(i_mo,j_mo,ii_ca,jj_ca)
+! double precision :: bielec_no_basis
+! bielec_PQxx_no = bielec_no_basis(i_mo,j_mo,ii_ca,jj_ca)
+ integer :: i
+ bielec_PQxx_no = 0.d0
+ do i = 1, cholesky_mo_num
+  bielec_PQxx_no = bielec_PQxx_no + cholesky_no_total_transp(i,i_mo, j_mo) * cholesky_no_total_transp(i,ii_ca,jj_ca)
+ enddo
 end
 
 double precision function bielec_PxxQ_no(i_mo, j_ca, i_ca, j_mo)
@@ -206,10 +211,15 @@ double precision function bielec_PxxQ_no(i_mo, j_ca, i_ca, j_mo)
   END_DOC
  integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
  integer :: ii_ca, jj_ca
- double precision :: bielec_no_basis
  ii_ca = list_core_inact_act(i_ca)
  jj_ca = list_core_inact_act(j_ca)
- bielec_PxxQ_no = bielec_no_basis(i_mo, jj_ca, ii_ca, j_mo)
+ double precision :: bielec_no_basis
+! bielec_PxxQ_no = bielec_no_basis(i_mo, jj_ca, ii_ca, j_mo)
+ integer :: i
+ bielec_PxxQ_no = 0.d0
+ do i = 1, cholesky_mo_num
+  bielec_PxxQ_no = bielec_PxxQ_no + cholesky_no_total_transp(i,i_mo, jj_ca) * cholesky_no_total_transp(i,ii_ca,j_mo)
+ enddo
 
 end
 

diff --git a/src/ccsd/ccsd_space_orb.irp.f b/src/ccsd/ccsd_space_orb.irp.f
@@ -1,9 +1,10 @@
-! Code
-
 program ccsd
 
   implicit none
 
+  BEGIN_DOC
+  ! Closed-shell CCSD
+  END_DOC
   read_wf = .True.
   touch read_wf
 

diff --git a/src/ccsd/ccsd_space_orb_sub.irp.f b/src/ccsd/ccsd_space_orb_sub.irp.f
@@ -26,7 +26,6 @@ subroutine run_ccsd_space_orb
 
   double precision, allocatable :: all_err(:,:), all_t(:,:)
   integer, allocatable          :: list_occ(:), list_vir(:)
-  integer(bit_kind)             :: det(N_int,2)
   integer                       :: nO, nV, nOa, nVa
 
   call set_multiple_levels_omp(.False.)
@@ -38,9 +37,8 @@ subroutine run_ccsd_space_orb
     PROVIDE all_mo_integrals
   endif
 
-  det = psi_det(:,:,cc_ref)
   print*,'Reference determinant:'
-  call print_det(det,N_int)
+  call print_det(psi_det(1,1,cc_ref),N_int)
 
   nOa = cc_nOa
   nVa = cc_nVa
@@ -57,10 +55,6 @@ subroutine run_ccsd_space_orb
   allocate(list_occ(nO),list_vir(nV))
   list_occ = cc_list_occ
   list_vir = cc_list_vir
-  ! Debug
-  !call extract_list_orb_space(det,nO,nV,list_occ,list_vir)
-  !print*,'occ',list_occ
-  !print*,'vir',list_vir
 
   ! GPU arrays
   call gpu_allocate(d_cc_space_f_oo, nO, nO)
@@ -183,10 +177,12 @@ subroutine run_ccsd_space_orb
   call guess_t2(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_v_oovv,h_t2)
   call gpu_upload(h_t2, t2)
 
+  deallocate(h_t1, h_t2)
 
-  call update_tau_space(nO,nV,h_t1,t1,t2,tau)
+  call update_tau_space(nO,nV,t1%f,t1,t2,tau)
   call update_tau_x_space(nO,nV,tau,tau_x)
-  call det_energy(det,uncorr_energy)
+
+  call det_energy(psi_det(1,1,cc_ref),uncorr_energy)
   print*,'Det energy', uncorr_energy
 
   call ccsd_energy_space_x(nO,nV,d_cc_space_v_oovv,d_cc_space_f_vo,tau_x,t1,energy)
@@ -316,7 +312,6 @@ subroutine run_ccsd_space_orb
 
   call save_energy(uncorr_energy + energy, e_t)
 
-  deallocate(h_t1, h_t2)
   if (do_mo_cholesky) then
     call gpu_deallocate(d_cc_space_v_oo_chol)
     call gpu_deallocate(d_cc_space_v_ov_chol)

diff --git a/src/ccsd/ccsd_spin_orb.irp.f b/src/ccsd/ccsd_spin_orb.irp.f
@@ -1,5 +1,3 @@
-! Prog
-
 program ccsd
 
   implicit none