No more SVD in spindeterminants

2024-06-21 20:52:18 +02:00 · 2015-05-04 15:20:14 +02:00 · 2015-05-04 15:20:14 +02:00 · b2a6161083
commit b2a6161083
parent 2b4f760e34
5 changed files with 68 additions and 66 deletions
--- a/scripts/generate_h_apply.py
+++ b/scripts/generate_h_apply.py
@ -141,7 +141,7 @@ class H_apply(object):
  def set_filter_2h_2p(self):
    self["filter2h2p"] = """
 !    ! DIR$ FORCEINLINE
-     if(is_a_two_holes_two_particles(key))cycle
+     if (is_a_two_holes_two_particles(key)) cycle
    """


--- a/src/Bielec_integrals/README.rst
+++ b/src/Bielec_integrals/README.rst
@ -36,7 +36,7 @@ Documentation
  integral of the AO basis <ik|jl> or (ij|kl)
  i(r1) j(r1) 1/r12 k(r2) l(r2)

-`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L490>`_
+`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L491>`_
  Needed to compute Schwartz inequalities

 `ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L107>`_
@ -53,48 +53,48 @@ Documentation
 `compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L290>`_
  Compute AO 1/r12 integrals for all i and fixed j,k,l

-`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L653>`_
+`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L654>`_
  ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
  primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
  primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
  primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
  primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)

-`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L515>`_
+`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L516>`_
  Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives

-`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L851>`_
+`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L852>`_
  subroutine that returns the explicit polynom in term of the "t"
  variable of the following polynomw :
  I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)

-`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L772>`_
+`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L773>`_
  recursive function involved in the bielectronic integral

-`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L914>`_
+`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L915>`_
  recursive function involved in the bielectronic integral

-`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1034>`_
+`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1035>`_
  recursive function involved in the bielectronic integral

-`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1088>`_
+`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1089>`_
  recursive function involved in the bielectronic integral

-`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L948>`_
+`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L949>`_
  recursive function involved in the bielectronic integral

-`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L807>`_
+`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L808>`_
  recursive function involved in the bielectronic integral

-`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1150>`_
+`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1151>`_
  recursive function involved in the bielectronic integral

-`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L698>`_
+`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L699>`_
  calculate the integral of the polynom ::
  I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
  between ( 0 ; 1)

-`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L837>`_
+`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L838>`_
  Returns the upper boundary of the degree of the polynomial involved in the
  bielctronic integral :
  Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
@ -172,32 +172,32 @@ Documentation
 `add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L42>`_
  Adds integrals to tha MO map according to some bitmask

-`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L464>`_
+`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L465>`_
  mo_bielec_integral_jj(i,j) = J_ij
  mo_bielec_integral_jj_exchange(i,j) = K_ij
  mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij

-`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L466>`_
+`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L467>`_
  mo_bielec_integral_jj(i,j) = J_ij
  mo_bielec_integral_jj_exchange(i,j) = K_ij
  mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij

-`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L326>`_
+`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L327>`_
  mo_bielec_integral_jj_from_ao(i,j) = J_ij
  mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
  mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij

-`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L465>`_
+`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L466>`_
  mo_bielec_integral_jj(i,j) = J_ij
  mo_bielec_integral_jj_exchange(i,j) = K_ij
  mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij

-`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L325>`_
+`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L326>`_
  mo_bielec_integral_jj_from_ao(i,j) = J_ij
  mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
  mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij

-`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L324>`_
+`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L325>`_
  mo_bielec_integral_jj_from_ao(i,j) = J_ij
  mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
  mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
--- a/src/Bielec_integrals/ao_bi_integrals.irp.f
+++ b/src/Bielec_integrals/ao_bi_integrals.irp.f
@ -481,6 +481,7 @@ IRP_ENDIF COARRAY
  ao_bielec_integrals_in_map = .True.
  if (write_ao_integrals) then
    call dump_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin')
+    call ezfio_set_bielec_integrals_disk_access_ao_integrals(.True.)
  endif
  
 END_PROVIDER
--- a/src/Bielec_integrals/mo_bi_integrals.irp.f
+++ b/src/Bielec_integrals/mo_bi_integrals.irp.f
@ -312,6 +312,7 @@ IRP_ENDIF
  
  if (write_mo_integrals) then
    call dump_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin')
+    call ezfio_set_bielec_integrals_disk_access_mo_integrals(.True.)
  endif
  
  
--- a/src/Dets/spindeterminants.irp.f
+++ b/src/Dets/spindeterminants.irp.f
@ -337,52 +337,52 @@ subroutine write_spindeterminants
  call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows)
  call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns)
  
-  integer                        :: n_svd_coefs
-  double precision               :: norm, f
-  f = 1.d0/dble(N_states)
-  norm = 1.d0
-  do n_svd_coefs=1,N_det_alpha_unique
-    do k=1,N_states
-      norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
-    enddo
-    if (norm < 1.d-4) then
-      exit
-    endif
-  enddo
-  n_svd_coefs -= 1
-  call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
-  
-  double precision, allocatable  :: dtmp(:,:,:)
-  allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
-  do k=1,N_states
-    do j=1,n_svd_coefs
-      do i=1,N_det_alpha_unique
-        dtmp(i,j,k) = psi_svd_alpha(i,j,k)
-      enddo
-    enddo
-  enddo
-  call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
-  deallocate(dtmp)
-
-  allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
-  do k=1,N_states
-    do j=1,n_svd_coefs
-      do i=1,N_det_beta_unique
-        dtmp(i,j,k) = psi_svd_beta(i,j,k)
-      enddo
-    enddo
-  enddo
-  call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
-  deallocate(dtmp)
-
-  allocate(dtmp(n_svd_coefs,N_states,1))
-  do k=1,N_states
-    do j=1,n_svd_coefs
-        dtmp(j,k,1) = psi_svd_coefs(j,k)
-    enddo
-  enddo
-  call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
-  deallocate(dtmp)
+!  integer                        :: n_svd_coefs
+!  double precision               :: norm, f
+!  f = 1.d0/dble(N_states)
+!  norm = 1.d0
+!  do n_svd_coefs=1,N_det_alpha_unique
+!    do k=1,N_states
+!      norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
+!    enddo
+!    if (norm < 1.d-4) then
+!      exit
+!    endif
+!  enddo
+!  n_svd_coefs -= 1
+!  call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
+!  
+!  double precision, allocatable  :: dtmp(:,:,:)
+!  allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
+!  do k=1,N_states
+!    do j=1,n_svd_coefs
+!      do i=1,N_det_alpha_unique
+!        dtmp(i,j,k) = psi_svd_alpha(i,j,k)
+!      enddo
+!    enddo
+!  enddo
+!  call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
+!  deallocate(dtmp)
+!
+!  allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
+!  do k=1,N_states
+!    do j=1,n_svd_coefs
+!      do i=1,N_det_beta_unique
+!        dtmp(i,j,k) = psi_svd_beta(i,j,k)
+!      enddo
+!    enddo
+!  enddo
+!  call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
+!  deallocate(dtmp)
+!
+!  allocate(dtmp(n_svd_coefs,N_states,1))
+!  do k=1,N_states
+!    do j=1,n_svd_coefs
+!        dtmp(j,k,1) = psi_svd_coefs(j,k)
+!    enddo
+!  enddo
+!  call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
+!  deallocate(dtmp)

 end