beginning to put cholesky in CASSCF

plugins/local/spher_harm/spher_harm.irp.f

@@ -1,7 +1,7 @@
 program spher_harm
  implicit none
-! call test_spher_harm
+ call test_spher_harm
 ! call test_cart
- call test_brutal_spheric
+! call test_brutal_spheric
 end
 

plugins/local/spher_harm/spher_harm_func.irp.f

@@ -7,6 +7,7 @@ subroutine spher_harm_func_r3(r,l,m,re_ylm, im_ylm)
  double precision :: theta, phi,r_abs
  call cartesian_to_spherical(r,theta,phi,r_abs)
  call spher_harm_func(l,m,theta,phi,re_ylm, im_ylm)
+! call spher_harm_func_expl(l,m,theta,phi,re_ylm, im_ylm)
 end
 
 
@@ -131,6 +132,10 @@ subroutine spher_harm_func_expl(l,m,theta,phi,re_ylm, im_ylm)
   tmp = - inv_sq_pi * dsqrt(3.d0/8.d0) * dsin(theta) 
   re_ylm = tmp * dcos(phi)
   im_ylm = tmp * dsin(phi)
+ else if (l==1.and.m==-1)then
+  tmp = - inv_sq_pi * dsqrt(3.d0/8.d0) * dsin(theta) 
+  re_ylm = tmp * dcos(phi)
+  im_ylm = -tmp * dsin(phi)
  else if(l==1.and.m==0)then
   tmp = inv_sq_pi * dsqrt(3.d0/4.d0) * dcos(theta) 
   re_ylm = tmp 
@@ -139,10 +144,18 @@ subroutine spher_harm_func_expl(l,m,theta,phi,re_ylm, im_ylm)
   tmp = 0.25d0 * inv_sq_pi * dsqrt(0.5d0*15.d0) * dsin(theta)*dsin(theta)
   re_ylm = tmp * dcos(2.d0*phi)
   im_ylm = tmp * dsin(2.d0*phi)
+ else if(l==2.and.m==-2)then
+  tmp = 0.25d0 * inv_sq_pi * dsqrt(0.5d0*15.d0) * dsin(theta)*dsin(theta)
+  re_ylm = tmp * dcos(2.d0*phi)
+  im_ylm =-tmp * dsin(2.d0*phi)
  else if(l==2.and.m==1)then
   tmp = - inv_sq_pi * dsqrt(15.d0/8.d0) * dsin(theta) * dcos(theta)
   re_ylm = tmp * dcos(phi)
   im_ylm = tmp * dsin(phi)
+ else if(l==2.and.m==-1)then
+  tmp = - inv_sq_pi * dsqrt(15.d0/8.d0) * dsin(theta) * dcos(theta)
+  re_ylm = tmp * dcos(phi)
+  im_ylm =-tmp * dsin(phi)
  else if(l==2.and.m==0)then
   tmp = dsqrt(5.d0/4.d0) * inv_sq_pi* (1.5d0*dcos(theta)*dcos(theta)-0.5d0)
   re_ylm = tmp

src/casscf_cipsi/chol_bielec.irp.f

@@ -0,0 +1,93 @@
+
+BEGIN_PROVIDER [double precision, cholesky_no_1_idx_transp, (cholesky_mo_num, n_act_orb, mo_num)]
+ BEGIN_DOC
+ ! Cholesky vectors with ONE orbital on the active natural orbital basis 
+ END_DOC
+ implicit none
+ integer :: i_chol,i_act,i_mo,jj_act
+ double precision, allocatable :: chol_tmp(:,:)
+ allocate(chol_tmp(cholesky_mo_num,n_act_orb))
+ cholesky_no_1_idx_transp = 0.D0
+ do i_mo = 1, mo_num
+  ! Get all the integrals corresponding to the "i_mo"
+  do i_act = 1, n_act_orb
+   jj_act = list_act(i_act)
+   do i_chol = 1, cholesky_mo_num
+    chol_tmp(i_chol, i_act) = cholesky_mo_transp(i_chol, jj_act, i_mo)
+   enddo
+  enddo
+!  ! Do the matrix product 
+!  do i_act = 1, n_act_orb
+!   do jj_act = 1, n_act_orb
+!    do i_chol = 1, cholesky_mo_num
+!     cholesky_no_1_idx_transp(i_chol, i_act, i_mo) += chol_tmp(i_chol, jj_act) * natorbsCI(jj_act,i_act) 
+!    enddo
+!   enddo
+!  enddo
+  call dgemm('N','N',cholesky_mo_num,n_act_orb,n_act_orb,1.d0,  &
+        chol_tmp, size(chol_tmp,1),                              &
+        natorbsCI, size(natorbsCI,1),                                              &
+        0.d0,                                                      &
+        cholesky_no_1_idx_transp(1,1,i_mo), size(cholesky_no_1_idx_transp,1))
+ enddo
+
+END_PROVIDER 
+
+
+BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp, (cholesky_mo_num, n_act_orb, n_act_orb)]
+ BEGIN_DOC
+ ! Cholesky vectors with TWO orbital on the active natural orbital basis 
+ END_DOC
+ implicit none
+ integer :: i_chol,i_act,j_act,jj_act
+ double precision, allocatable :: chol_tmp(:,:)
+ allocate(chol_tmp(cholesky_mo_num,n_act_orb))
+ cholesky_no_2_idx_transp = 0.D0
+ do j_act = 1, n_act_orb
+  do i_act = 1, n_act_orb
+   do jj_act = 1, n_act_orb
+    do i_chol = 1, cholesky_mo_num
+     cholesky_no_2_idx_transp(i_chol, i_act, j_act) += cholesky_no_1_idx_transp(i_chol, i_act,jj_act) * natorbsCI(jj_act,i_act) 
+    enddo
+   enddo
+  enddo
+ enddo
+
+END_PROVIDER 
+
+
+BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp_dgemm, (cholesky_mo_num, n_act_orb, n_act_orb)]
+ BEGIN_DOC
+ ! Cholesky vectors with TWO orbital on the active natural orbital basis 
+ END_DOC
+ implicit none
+ integer :: i_chol,i_act,j_act,jj_act
+ double precision, allocatable :: chol_tmp(:,:)
+ allocate(chol_tmp(cholesky_mo_num,n_act_orb))
+ cholesky_no_2_idx_transp_dgemm = 0.D0
+ do j_act = 1, n_act_orb
+  ! Get all the integrals corresponding to the "j_act"
+  do i_act = 1, n_act_orb
+   jj_act = list_act(i_act)
+   do i_chol = 1, cholesky_mo_num
+    chol_tmp(i_chol, i_act) = cholesky_no_1_idx_transp(i_chol, j_act, jj_act)
+   enddo
+  enddo
+!  ! Do the matrix product 
+!  do i_act = 1, n_act_orb
+!   do jj_act = 1, n_act_orb
+!    do i_chol = 1, cholesky_mo_num
+!     cholesky_no_1_idx_transp(i_chol, i_act, j_act) += chol_tmp(i_chol, jj_act) * natorbsCI(jj_act,i_act) 
+!    enddo
+!   enddo
+!  enddo
+  call dgemm('N','N',cholesky_mo_num,n_act_orb,n_act_orb,1.d0,  &
+        chol_tmp, size(chol_tmp,1),                              &
+        natorbsCI, size(natorbsCI,1),                                              &
+        0.d0,                                                      &
+        cholesky_no_2_idx_transp_dgemm(1,1,j_act), size(cholesky_no_2_idx_transp_dgemm,1))
+ enddo
+
+END_PROVIDER 
+
+

src/casscf_cipsi/test_chol.irp.f

@@ -0,0 +1,23 @@
+program test_chol
+ implicit none
+ read_wf= .True.
+ touch read_wf 
+ call routine
+
+end
+
+subroutine routine
+ implicit none
+ integer :: i_chol, i_act, i_mo
+ double precision :: accu
+ accu = 0.d0
+ do i_mo = 1, n_act_orb
+  do i_act = 1, n_act_orb
+   do i_chol = 1, cholesky_mo_num
+    accu += dabs(cholesky_no_2_idx_transp_dgemm(i_chol,i_act,i_mo) - cholesky_no_2_idx_transp(i_chol,i_act,i_mo))
+    print*,cholesky_no_2_idx_transp_dgemm(i_chol,i_act,i_mo) , cholesky_no_2_idx_transp(i_chol,i_act,i_mo)
+   enddo
+  enddo
+ enddo
+ print*,'accu =', accu
+end

src/mo_two_e_ints/cholesky.irp.f

@@ -101,3 +101,34 @@ BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num,
 
 END_PROVIDER
 
+
+BEGIN_PROVIDER [ double precision, cholesky_semi_mo_transp_simple, (cholesky_mo_num, ao_num, mo_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Cholesky vectors in MO basis
+ END_DOC
+
+ double precision, allocatable :: X(:,:,:)
+ double precision :: wall0, wall1
+ integer :: ierr
+ print *, 'Semi AO->MO Transformation of Cholesky vectors'
+  call wall_time(wall0)
+
+ allocate(X(mo_num,cholesky_mo_num,ao_num), stat=ierr)
+ if (ierr /= 0) then
+   print *, irp_here, ': Allocation failed'
+ endif
+ integer :: i_chol, i_mo, j_mo, i_ao 
+ cholesky_semi_mo_transp_simple = 0.d0
+ do i_mo = 1, mo_num
+  do i_ao = 1, ao_num
+   do j_mo = 1, mo_num
+    do i_chol = 1, cholesky_mo_num
+     cholesky_semi_mo_transp_simple(i_chol, i_ao,i_mo) += cholesky_mo_transp(i_chol,j_mo,i_mo) * mo_coef_transp(j_mo,i_ao)
+    enddo
+   enddo
+  enddo
+ enddo
+
+END_PROVIDER
+

src/mu_of_r/f_hf_cholesky.irp.f

@@ -289,6 +289,106 @@ BEGIN_PROVIDER [ double precision, f_hf_cholesky_sparse, (n_points_final_grid)]
  endif
 END_PROVIDER 
 
+BEGIN_PROVIDER [ double precision, f_hf_cholesky_sparse_bis, (n_points_final_grid)]
+ implicit none
+ integer :: ipoint,m,mm,i,ii,p
+ !!f(R) =  \sum_{I} \sum_{J} Phi_I(R) Phi_J(R) V_IJ
+ !!     =  \sum_{I}\sum_{J}\sum_A Phi_I(R) Phi_J(R) V_AI V_AJ
+ !!     =  \sum_A \sum_{I}Phi_I(R)V_AI \sum_{J}V_AJ Phi_J(R)
+ !!     =  \sum_A V_AR G_AR 
+ !! V_AR = \sum_{I}Phi_IR V_AI = \sum_{I}Phi^t_RI V_AI
+ double precision :: u_dot_v,wall0,wall1,accu_1, accu_2,mo_i_r1,mo_b_r1
+ double precision :: thresh_1,thresh_2
+ double precision, allocatable :: accu_vec(:),delta_vec(:)
+ thresh_2 = ao_cholesky_threshold * 100.d0
+ thresh_1 = dsqrt(thresh_2)
+ provide cholesky_mo_transp
+ if(elec_alpha_num == elec_beta_num)then
+  call wall_time(wall0)
+  !$OMP PARALLEL DEFAULT(NONE)                                      &
+  !$OMP PRIVATE (accu_vec,ipoint,p,ii,i,mm,m,mo_i_r1,mo_b_r1) & 
+  !$OMP ShARED (n_occ_val_orb_for_hf,list_valence_orb_for_hf,mos_in_r_array_omp,aos_in_r_array,thresh_1,thresh_2) & 
+  !$OMP ShARED (cholesky_mo_num,f_hf_cholesky_sparse_bis,n_points_final_grid,cholesky_semi_mo_transp_simple,ao_num) 
+  allocate(accu_vec(cholesky_mo_num))
+  !$OMP DO 
+   do ipoint = 1, n_points_final_grid
+    f_hf_cholesky_sparse_bis(ipoint) = 0.d0
+     accu_vec = 0.d0
+     do ii = 1, n_occ_val_orb_for_hf(1)
+      i = list_valence_orb_for_hf(ii,1)
+      mo_i_r1 = mos_in_r_array_omp(i,ipoint)
+      if(dabs(mo_i_r1).lt.thresh_1)cycle
+      do mm = 1, ao_num ! electron 1 
+       mo_b_r1 = aos_in_r_array(mm,ipoint)*mo_i_r1
+       if(dabs(mo_b_r1).lt.thresh_2)cycle
+       do p = 1, cholesky_mo_num
+        accu_vec(p) = accu_vec(p) + mo_b_r1 * cholesky_semi_mo_transp_simple(p,mm,i)
+       enddo
+      enddo
+     enddo
+     do p = 1, cholesky_mo_num
+      f_hf_cholesky_sparse_bis(ipoint) = f_hf_cholesky_sparse_bis(ipoint) + accu_vec(p) * accu_vec(p)
+     enddo
+    f_hf_cholesky_sparse_bis(ipoint) *= 2.D0
+   enddo
+  !$OMP END DO
+  deallocate(accu_vec)
+  !$OMP END PARALLEL
+  
+  call wall_time(wall1)
+  print*,'Time to provide f_hf_cholesky_sparse_bis = ',wall1-wall0
+ else
+  call wall_time(wall0)
+  !$OMP PARALLEL DEFAULT(NONE)                                      &
+  !$OMP PRIVATE (accu_vec,delta_vec,ipoint,p,ii,i,mm,m,mo_i_r1,mo_b_r1) & 
+  !$OMP ShARED (n_occ_val_orb_for_hf,list_valence_orb_for_hf,list_basis,mos_in_r_array_omp,thresh_1,thresh_2) & 
+  !$OMP ShARED (cholesky_mo_num,f_hf_cholesky_sparse_bis,n_points_final_grid,cholesky_mo_transp,n_basis_orb) 
+  allocate(accu_vec(cholesky_mo_num),delta_vec(cholesky_mo_num))
+  !$OMP DO 
+   do ipoint = 1, n_points_final_grid
+    f_hf_cholesky_sparse_bis(ipoint) = 0.d0
+     accu_vec = 0.d0
+     do ii = 1, n_occ_val_orb_for_hf(2)
+      i = list_valence_orb_for_hf(ii,2)
+      mo_i_r1 = mos_in_r_array_omp(i,ipoint)
+      if(dabs(mo_i_r1).lt.thresh_1)cycle
+      do mm = 1, n_basis_orb ! electron 1 
+       m = list_basis(mm)
+       mo_b_r1 = mos_in_r_array_omp(m,ipoint)
+       if(dabs(mo_i_r1*mo_b_r1).lt.thresh_2)cycle
+       do p = 1, cholesky_mo_num
+        accu_vec(p) = accu_vec(p) + mo_i_r1 * mo_b_r1 * cholesky_mo_transp(p,m,i)
+       enddo
+      enddo
+     enddo
+     delta_vec = 0.d0
+     do ii =  n_occ_val_orb_for_hf(2)+1,n_occ_val_orb_for_hf(1)
+      i = list_valence_orb_for_hf(ii,1)
+      mo_i_r1 = mos_in_r_array_omp(i,ipoint)
+      if(dabs(mo_i_r1).lt.thresh_1)cycle
+      do mm = 1, n_basis_orb ! electron 1 
+       m = list_basis(mm)
+       mo_b_r1 = mos_in_r_array_omp(m,ipoint)
+       if(dabs(mo_i_r1*mo_b_r1).lt.thresh_2)cycle
+       do p = 1, cholesky_mo_num
+        delta_vec(p) = delta_vec(p) + mo_i_r1 * mo_b_r1 * cholesky_mo_transp(p,m,i)
+       enddo
+      enddo
+     enddo
+     do p = 1, cholesky_mo_num
+      f_hf_cholesky_sparse_bis(ipoint) = f_hf_cholesky_sparse_bis(ipoint) + accu_vec(p) * accu_vec(p) + accu_vec(p) * delta_vec(p)
+     enddo
+    f_hf_cholesky_sparse_bis(ipoint) *= 2.D0
+   enddo
+  !$OMP END DO
+  deallocate(accu_vec)
+  !$OMP END PARALLEL
+  call wall_time(wall1)
+  print*,'Time to provide f_hf_cholesky_sparse_bis = ',wall1-wall0
+ endif
+END_PROVIDER 
+
+
 BEGIN_PROVIDER [ double precision, on_top_hf_grid, (n_points_final_grid)]
  implicit none
  integer :: ipoint,i,ii

src/mu_of_r/test_proj_op.irp.f

@@ -15,7 +15,23 @@ program projected_operators
 !  call test_f_HF_valence_ab
 !  call routine_full_mos
 !   call test_f_ii_valence_ab
-   call test_f_ia_valence_ab
+!   call test_f_ia_valence_ab
-  call test_f_ii_ia_aa_valence_ab
+!  call test_f_ii_ia_aa_valence_ab
+ call test
 end
 
+
+subroutine test
+ implicit none
+ integer :: i_point
+ double precision :: ref, new, accu, weight
+ accu = 0.d0
+ do i_point = 1, n_points_final_grid
+  ref = f_hf_cholesky_sparse(i_point)
+  new = f_hf_cholesky_sparse_bis(i_point)
+  weight = final_weight_at_r_vector(i_point)
+  accu += dabs(ref - new) * weight
+ enddo
+ print*,'accu = ',accu
+
+end