Provide mo...in_map -> all_mo_integrals

2025-04-28 03:04:42 +02:00 · 2025-01-20 18:03:19 +01:00 · 2025-01-20 18:03:19 +01:00 · 348f606791
commit 348f606791
parent 09f6d338e8
29 changed files with 574 additions and 573 deletions
--- a/src/casscf_cipsi/bielec.irp.f
+++ b/src/casscf_cipsi/bielec.irp.f
@ -15,7 +15,7 @@ BEGIN_PROVIDER [real*8, bielec_PQxx_array, (mo_num, mo_num,n_core_inact_act_orb,
  print*,''

  bielec_PQxx_array(:,:,:,:) = 0.d0
-  PROVIDE mo_two_e_integrals_in_map
+  PROVIDE all_mo_integrals

  !$OMP PARALLEL DEFAULT(NONE) &
  !$OMP PRIVATE(i,ii,j,jj,i3,j3) &
@ -76,7 +76,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_array, (mo_num,n_core_inact_act_orb,n_core_i
  print*,''
  print*,'Providing bielec_PxxQ_array, WARNING IT CAN BE A VERY BIG ARRAY WHEN MO_NUM IS LARGE !!!'
  print*,''
-  PROVIDE mo_two_e_integrals_in_map
+  PROVIDE all_mo_integrals
  bielec_PxxQ_array = 0.d0

  !$OMP PARALLEL DEFAULT(NONE) &
@ -152,7 +152,7 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
  double precision :: wall0, wall1
  call wall_time(wall0)
  print*,'Providing bielecCI'
-  PROVIDE mo_two_e_integrals_in_map
+  PROVIDE all_mo_integrals

  !$OMP PARALLEL DO DEFAULT(NONE) &
  !$OMP PRIVATE(i,j,k,p,t,u,v) &
--- a/src/casscf_cipsi/hessian.irp.f
+++ b/src/casscf_cipsi/hessian.irp.f
@ -380,7 +380,7 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
 !  c-v |     X  X 
 !  a-v |        X

-  provide mo_two_e_integrals_in_map
+  provide all_mo_integrals

 hessmat = 0.d0

--- a/src/casscf_cipsi/hessian_old.irp.f
+++ b/src/casscf_cipsi/hessian_old.irp.f
@ -202,7 +202,7 @@ BEGIN_PROVIDER [real*8, hessmat_peter, (nMonoEx,nMonoEx)]
    write(6,*) ' providing Hessian matrix hessmat_peter '
    write(6,*) '  nMonoEx = ',nMonoEx
  endif
-  provide mo_two_e_integrals_in_map
+  provide all_mo_integrals

  !$OMP PARALLEL DEFAULT(NONE) &
  !$OMP SHARED(hessmat_peter,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
--- a/src/ccsd/ccsd_space_orb_sub.irp.f
+++ b/src/ccsd/ccsd_space_orb_sub.irp.f
@ -35,7 +35,7 @@ subroutine run_ccsd_space_orb
    PROVIDE cholesky_mo_transp
    FREE cholesky_ao
  else
-    PROVIDE mo_two_e_integrals_in_map
+    PROVIDE all_mo_integrals
  endif

  det = psi_det(:,:,cc_ref)
--- a/src/cipsi/stochastic_cipsi.irp.f
+++ b/src/cipsi/stochastic_cipsi.irp.f
@ -14,7 +14,7 @@ subroutine run_stochastic_cipsi(Ev,PT2)

  double precision :: rss
  double precision, external :: memory_of_double
-  PROVIDE H_apply_buffer_allocated distributed_davidson mo_two_e_integrals_in_map
+  PROVIDE H_apply_buffer_allocated distributed_davidson all_mo_integrals

  threshold_generators = 1.d0
  SOFT_TOUCH threshold_generators
--- a/src/cipsi_utils/pt2_stoch_routines.irp.f
+++ b/src/cipsi_utils/pt2_stoch_routines.irp.f
@ -165,7 +165,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
      state_average_weight(pt2_stoch_istate) = 1.d0
      TOUCH state_average_weight pt2_stoch_istate selection_weight

-      PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
+      PROVIDE nproc pt2_F all_mo_integrals mo_one_e_integrals pt2_w
      PROVIDE psi_selectors pt2_u pt2_J pt2_R
      call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')

--- a/src/cipsi_utils/slave_cipsi.irp.f
+++ b/src/cipsi_utils/slave_cipsi.irp.f
@ -14,7 +14,7 @@ subroutine run_slave_cipsi
 end

 subroutine provide_everything
-  PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
+  PROVIDE H_apply_buffer_allocated all_mo_integrals psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
  PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
  PROVIDE psi_det psi_coef threshold_generators state_average_weight
  PROVIDE N_det_selectors pt2_stoch_istate N_det selection_weight pseudo_sym
--- a/src/dressing/dress_slave.irp.f
+++ b/src/dressing/dress_slave.irp.f
@ -15,7 +15,7 @@ subroutine dress_slave
 end

 subroutine provide_everything
-  PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
+  PROVIDE H_apply_buffer_allocated all_mo_integrals psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
 end

 subroutine run_wf
--- a/src/dressing/dress_stoch_routines.irp.f
+++ b/src/dressing/dress_stoch_routines.irp.f
@ -258,7 +258,7 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
    state_average_weight(dress_stoch_istate) = 1.d0
    TOUCH state_average_weight dress_stoch_istate

-    provide nproc mo_two_e_integrals_in_map mo_one_e_integrals psi_selectors pt2_F pt2_N_teeth dress_M_m
+    provide nproc all_mo_integrals mo_one_e_integrals psi_selectors pt2_F pt2_N_teeth dress_M_m

    print *, '========== ================= ================= ================='
    print *, ' Samples        Energy         Stat. Error         Seconds      '
--- a/src/fci/fci.irp.f
+++ b/src/fci/fci.irp.f
@ -36,8 +36,9 @@ program fci
  !
  END_DOC

+  PROVIDE all_mo_integrals
  if (.not.is_zmq_slave) then
-    PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
+    PROVIDE psi_det psi_coef

    write(json_unit,json_array_open_fmt) 'fci'

@ -55,7 +56,7 @@ program fci
    call json_close

  else
-    PROVIDE mo_two_e_integrals_in_map pt2_min_parallel_tasks
+    PROVIDE pt2_min_parallel_tasks

    call run_slave_cipsi

--- a/src/fci/pt2.irp.f
+++ b/src/fci/pt2.irp.f
@ -19,7 +19,7 @@ program pt2
     read_wf = .True.
     threshold_generators = 1.d0
     SOFT_TOUCH read_wf threshold_generators
-     PROVIDE mo_two_e_integrals_in_map
+     PROVIDE all_mo_integrals
     PROVIDE psi_energy
     call run
  else
--- a/src/mo_optimization/debug_gradient_list_opt.irp.f
+++ b/src/mo_optimization/debug_gradient_list_opt.irp.f
@ -35,7 +35,7 @@ program debug_gradient_list
  ! Definition of n
  n = m*(m-1)/2

-  PROVIDE mo_two_e_integrals_in_map ! Verifier pour suppression
+  PROVIDE all_mo_integrals ! Verifier pour suppression

  ! Allocation
  allocate(v_grad(n), v_grad2(n))
--- a/src/mo_optimization/debug_gradient_opt.irp.f
+++ b/src/mo_optimization/debug_gradient_opt.irp.f
@ -34,7 +34,7 @@ program debug_gradient
  ! Definition of n
  n = mo_num*(mo_num-1)/2

-  PROVIDE mo_two_e_integrals_in_map ! Check for suppression
+  PROVIDE all_mo_integrals ! Check for suppression

  ! Allocation
  allocate(v_grad(n), v_grad2(n))
--- a/src/mo_optimization/debug_hessian_list_opt.irp.f
+++ b/src/mo_optimization/debug_hessian_list_opt.irp.f
@ -49,7 +49,7 @@ program debug_hessian_list_opt
  ! Definition of n
  n = m*(m-1)/2

-  PROVIDE mo_two_e_integrals_in_map 
+  PROVIDE all_mo_integrals

  ! Hessian
  if (optimization_method == 'full') then
--- a/src/mo_optimization/debug_hessian_opt.irp.f
+++ b/src/mo_optimization/debug_hessian_opt.irp.f
@ -40,7 +40,7 @@ program debug_hessian
  ! Definition of n
  n = mo_num*(mo_num-1)/2

-  PROVIDE mo_two_e_integrals_in_map 
+  PROVIDE all_mo_integrals

  ! Allocation
  allocate(H(n,n),H2(n,n))
--- a/src/mo_optimization_utils/routine_opt_mos.irp.f
+++ b/src/mo_optimization_utils/routine_opt_mos.irp.f
@ -9,7 +9,7 @@ subroutine run_optimization_mos_CIPSI
  logical :: not_converged
  character (len=100) :: filename

-  PROVIDE psi_det psi_coef mo_two_e_integrals_in_map ao_pseudo_integrals
+  PROVIDE psi_det psi_coef all_mo_integrals ao_pseudo_integrals
  allocate(Ev(N_states),PT2(N_states))

  not_converged = .True.
--- a/src/mo_optimization_utils/run_orb_opt_trust_v2.irp.f
+++ b/src/mo_optimization_utils/run_orb_opt_trust_v2.irp.f
@ -93,7 +93,7 @@ subroutine run_orb_opt_trust_v2
  integer,allocatable           :: tmp_list(:), key(:)
  double precision, allocatable :: tmp_m_x(:,:),tmp_R(:,:), tmp_x(:), W(:,:), e_val(:)

-  PROVIDE mo_two_e_integrals_in_map ci_energy psi_det psi_coef
+  PROVIDE all_mo_integrals ci_energy psi_det psi_coef

 ! Allocation

--- a/src/mo_two_e_ints/map_integrals.irp.f
+++ b/src/mo_two_e_ints/map_integrals.irp.f
@ -6,7 +6,7 @@ BEGIN_PROVIDER [ logical, all_mo_integrals ]
 ! Used to provide everything needed before using MO integrals
 ! PROVIDE all_mo_integrals
  END_DOC
-  PROVIDE mo_two_e_integrals_in_map mo_integrals_cache mo_two_e_integrals_jj_exchange mo_two_e_integrals_jj_anti mo_two_e_integrals_jj big_array_exchange_integrals big_array_coulomb_integrals
+  PROVIDE mo_two_e_integrals_in_map mo_integrals_cache mo_two_e_integrals_jj_exchange mo_two_e_integrals_jj_anti mo_two_e_integrals_jj big_array_exchange_integrals big_array_coulomb_integrals mo_one_e_integrals
 END_PROVIDER


--- a/src/mu_of_r/f_hf_utils.irp.f
+++ b/src/mu_of_r/f_hf_utils.irp.f
@ -9,7 +9,7 @@ BEGIN_PROVIDER [double precision, two_e_int_hf_f, (n_basis_orb,n_basis_orb,n_max
 END_DOC
 integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
 double precision :: get_two_e_integral
- PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals 
+ PROVIDE all_mo_integrals big_array_exchange_integrals
 do orb_m = 1, n_max_occ_val_orb_for_hf! electron 1
  m = list_valence_orb_for_hf(orb_m,1)
  do orb_n = 1, n_max_occ_val_orb_for_hf! electron 2
--- a/src/mu_of_r/f_psi_i_a_v_utils.irp.f
+++ b/src/mu_of_r/f_psi_i_a_v_utils.irp.f
@ -243,7 +243,7 @@ BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act
 END_DOC
 integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
 double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
- PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals 
+ PROVIDE all_mo_integrals
 do orb_m = 1, n_act_orb ! electron 1
  m = list_act(orb_m)
  do orb_n = 1, n_act_orb ! electron 2
@ -273,7 +273,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ia_f, (n_basis_orb,n_basis_orb,n_ina
 END_DOC
 integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
 double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
- PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals 
+ PROVIDE all_mo_integrals
 do orb_m = 1, n_act_orb ! electron 1
  m = list_act(orb_m)
  do orb_n = 1, n_inact_orb ! electron 2
@ -303,7 +303,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ii_f, (n_basis_orb,n_basis_orb,n_ina
 END_DOC
 integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
 double precision :: get_two_e_integral,integrals_array(mo_num,mo_num)
- PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals 
+ PROVIDE all_mo_integrals
 do orb_m = 1, n_inact_orb ! electron 1
  m = list_inact(orb_m)
  do orb_n = 1, n_inact_orb ! electron 2
--- a/src/mu_of_r/mu_of_r_conditions.irp.f
+++ b/src/mu_of_r/mu_of_r_conditions.irp.f
@ -136,7 +136,7 @@
 END_DOC
 integer :: ipoint
 double precision :: wall0,wall1,f_hf,on_top,w_hf,sqpi
- PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals 
+ PROVIDE all_mo_integrals
 print*,'providing mu_of_r_hf_old ...'
 call wall_time(wall0)
 sqpi = dsqrt(dacos(-1.d0))
--- a/src/tools/fcidump.irp.f
+++ b/src/tools/fcidump.irp.f
@ -41,7 +41,7 @@ program fcidump
  integer(key_kind), allocatable :: keys(:)
  double precision, allocatable  :: values(:)
  integer(cache_map_size_kind)   :: n_elements, n_elements_max
-  PROVIDE mo_two_e_integrals_in_map
+  PROVIDE all_mo_integrals

  double precision :: get_two_e_integral, integral

--- a/src/tools/fcidump_pyscf.irp.f
+++ b/src/tools/fcidump_pyscf.irp.f
@ -41,7 +41,7 @@ program fcidump_pyscf
  integer(key_kind), allocatable :: keys(:)
  double precision, allocatable  :: values(:)
  integer(cache_map_size_kind)   :: n_elements, n_elements_max
-  PROVIDE mo_two_e_integrals_in_map
+  PROVIDE all_mo_integrals

  double precision :: get_two_e_integral, integral

--- a/src/tools/four_idx_transform.irp.f
+++ b/src/tools/four_idx_transform.irp.f
@ -18,6 +18,6 @@ program four_idx_transform
  io_mo_two_e_integrals = 'Write'
  SOFT_TOUCH io_mo_two_e_integrals
  if (.true.) then
-    PROVIDE mo_two_e_integrals_in_map
+    PROVIDE all_mo_integrals
  endif
 end
--- a/src/trexio/export_trexio_routines.irp.f
+++ b/src/trexio/export_trexio_routines.irp.f
@ -505,7 +505,7 @@ subroutine export_trexio(update,full_path)

  if (export_mo_two_e_ints) then
    print *, 'MO two-e integrals'
-    PROVIDE mo_two_e_integrals_in_map
+    PROVIDE all_mo_integrals

    double precision, external :: mo_two_e_integral

--- a/src/two_body_rdm/act_2_rdm.irp.f
+++ b/src/two_body_rdm/act_2_rdm.irp.f
@ -26,7 +26,7 @@
 print*,'Providing act_2_rdm_ab_mo '
 ispin = 3
 act_2_rdm_ab_mo = 0.d0
- provide mo_two_e_integrals_in_map
+ provide all_mo_integrals
 call wall_time(wall_1)
 if(read_two_body_rdm_ab)then
  print*,'Reading act_2_rdm_ab_mo from disk ...'
--- a/src/two_rdm_routines/davidson_like_2rdm.irp.f
+++ b/src/two_rdm_routines/davidson_like_2rdm.irp.f
@ -19,7 +19,7 @@ subroutine orb_range_2_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sz
   integer                        :: k
   double precision, allocatable  :: u_t(:,:)
   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
-   PROVIDE mo_two_e_integrals_in_map
+   PROVIDE all_mo_integrals
   allocate(u_t(N_st,N_det))
   do k=1,N_st
     call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
--- a/src/two_rdm_routines/davidson_like_trans_2rdm.irp.f
+++ b/src/two_rdm_routines/davidson_like_trans_2rdm.irp.f
@ -22,7 +22,7 @@ subroutine orb_range_2_trans_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N
   integer                        :: k
   double precision, allocatable  :: u_t(:,:)
   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
-   PROVIDE mo_two_e_integrals_in_map
+   PROVIDE all_mo_integrals
   allocate(u_t(N_st,N_det))
   do k=1,N_st
     call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
--- a/src/utils_cc/mo_integrals_cc.irp.f
+++ b/src/utils_cc/mo_integrals_cc.irp.f
@ -77,7 +77,7 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
  else
    double precision              :: get_two_e_integral

-    PROVIDE mo_two_e_integrals_in_map
+    PROVIDE all_mo_integrals

    !$OMP PARALLEL &
    !$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_integrals_map) &
@ -161,7 +161,7 @@ BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
    integer          :: i,j,k,l
    double precision :: get_two_e_integral

-    PROVIDE mo_two_e_integrals_in_map
+    PROVIDE all_mo_integrals

    !$OMP PARALLEL &
    !$OMP SHARED(cc_space_v,mo_num,mo_integrals_map) &