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added f_hf with cholesky by default
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eginer
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c6a6163944
@ -48,7 +48,7 @@
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integer :: i,j
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do i = 1, n_points_final_grid
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do j = 1, mo_num
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mos_in_r_array_transp(i,j) = mos_in_r_array(j,i)
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mos_in_r_array_transp(i,j) = mos_in_r_array_omp(j,i)
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enddo
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enddo
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END_PROVIDER
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221
src/mu_of_r/f_cholesky.irp.f
Normal file
221
src/mu_of_r/f_cholesky.irp.f
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@ -0,0 +1,221 @@
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BEGIN_PROVIDER [integer, list_couple_orb_r1, (2,n_couple_orb_r1)]
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implicit none
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integer :: ii,i,mm,m,itmp
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(1)
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i = list_valence_orb_for_hf(ii,1)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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itmp += 1
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list_couple_orb_r1(1,itmp) = i
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list_couple_orb_r1(2,itmp) = m
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, list_couple_orb_r2, (2,n_couple_orb_r2)]
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implicit none
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integer :: ii,i,mm,m,itmp
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(2)
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i = list_valence_orb_for_hf(ii,2)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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itmp += 1
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list_couple_orb_r2(1,itmp) = i
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list_couple_orb_r2(2,itmp) = m
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_couple_orb_r1]
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implicit none
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BEGIN_DOC
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! number of couples of alpha occupied times any basis orbital
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END_DOC
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n_couple_orb_r1 = n_occ_val_orb_for_hf(1) * n_basis_orb
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_couple_orb_r2]
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implicit none
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BEGIN_DOC
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! number of couples of beta occupied times any basis orbital
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END_DOC
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n_couple_orb_r2 = n_occ_val_orb_for_hf(2) * n_basis_orb
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mos_times_cholesky_r1, (cholesky_mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! V1_AR = \sum_{I}V_AI Phi_IR where "R" specifies the index of the grid point and A the number of cholesky point
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!
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! here Phi_IR is phi_i(R)xphi_b(R) for r1 and V_AI = (ib|A) chollesky vector
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END_DOC
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double precision, allocatable :: mos_ib_r1(:,:),mo_chol_r1(:,:)
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double precision, allocatable :: test(:,:)
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double precision :: mo_i_r1,mo_b_r1
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integer :: ii,i,mm,m,itmp,ipoint,ll
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allocate(mos_ib_r1(n_couple_orb_r1,n_points_final_grid))
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allocate(mo_chol_r1(cholesky_mo_num,n_couple_orb_r1))
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do ipoint = 1, n_points_final_grid
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(1)
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i = list_valence_orb_for_hf(ii,1)
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mo_i_r1 = mos_in_r_array_omp(i,ipoint)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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mo_b_r1 = mos_in_r_array_omp(m,ipoint)
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itmp += 1
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mos_ib_r1(itmp,ipoint) = mo_i_r1 * mo_b_r1
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enddo
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enddo
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enddo
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(1)
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i = list_valence_orb_for_hf(ii,1)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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itmp += 1
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do ll = 1, cholesky_mo_num
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mo_chol_r1(ll,itmp) = cholesky_mo_transp(ll,m,i)
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enddo
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enddo
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enddo
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call get_AB_prod(mo_chol_r1,cholesky_mo_num,n_couple_orb_r1,mos_ib_r1,n_points_final_grid,mos_times_cholesky_r1)
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allocate(test(cholesky_mo_num,n_points_final_grid))
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test = 0.d0
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do ipoint = 1, n_points_final_grid
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do itmp = 1, n_couple_orb_r1
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i = list_couple_orb_r1(1,itmp)
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m = list_couple_orb_r1(2,itmp)
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mo_i_r1 = mos_in_r_array_omp(i,ipoint)
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mo_b_r1 = mos_in_r_array_omp(m,ipoint)
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do mm = 1, cholesky_mo_num
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test(mm,ipoint) += mo_i_r1 * mo_b_r1 * mo_chol_r1(mm,itmp)
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enddo
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enddo
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enddo
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double precision :: accu
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accu = 0.d0
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do ipoint = 1, n_points_final_grid
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do mm = 1, cholesky_mo_num
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accu += dabs(mos_times_cholesky_r1(mm,ipoint) - test(mm,ipoint) )
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if(dabs(mos_times_cholesky_r1(mm,ipoint) - test(mm,ipoint)).gt.1.d-10)then
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print*,'problem ! ',dabs(mos_times_cholesky_r1(mm,ipoint) - test(mm,ipoint)) &
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, mos_times_cholesky_r1(mm,ipoint) , test(mm,ipoint)
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endif
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enddo
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enddo
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print*,'accu = ',accu
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mos_times_cholesky_r2, (cholesky_mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! V1_AR = \sum_{I}V_AI Phi_IR where "R" specifies the index of the grid point and A the number of cholesky point
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!
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! here Phi_IR is phi_i(R)xphi_b(R) for r2 and V_AI = (ib|A) chollesky vector
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END_DOC
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double precision, allocatable :: mos_ib_r2(:,:),mo_chol_r2(:,:)
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double precision, allocatable :: test(:,:)
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double precision :: mo_i_r2,mo_b_r2
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integer :: ii,i,mm,m,itmp,ipoint,ll
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allocate(mos_ib_r2(n_couple_orb_r2,n_points_final_grid))
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allocate(mo_chol_r2(cholesky_mo_num,n_couple_orb_r2))
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do ipoint = 1, n_points_final_grid
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(2)
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i = list_valence_orb_for_hf(ii,2)
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mo_i_r2 = mos_in_r_array_omp(i,ipoint)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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mo_b_r2 = mos_in_r_array_omp(m,ipoint)
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itmp += 1
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mos_ib_r2(itmp,ipoint) = mo_i_r2 * mo_b_r2
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enddo
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enddo
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enddo
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(2)
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i = list_valence_orb_for_hf(ii,2)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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itmp += 1
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do ll = 1, cholesky_mo_num
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mo_chol_r2(ll,itmp) = cholesky_mo_transp(ll,m,i)
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enddo
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enddo
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enddo
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call get_AB_prod(mo_chol_r2,cholesky_mo_num,n_couple_orb_r2,mos_ib_r2,n_points_final_grid,mos_times_cholesky_r2)
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allocate(test(cholesky_mo_num,n_points_final_grid))
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test = 0.d0
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do ipoint = 1, n_points_final_grid
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do itmp = 1, n_couple_orb_r2
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i = list_couple_orb_r2(1,itmp)
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m = list_couple_orb_r2(2,itmp)
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mo_i_r2 = mos_in_r_array_omp(i,ipoint)
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mo_b_r2 = mos_in_r_array_omp(m,ipoint)
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do mm = 1, cholesky_mo_num
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test(mm,ipoint) += mo_i_r2 * mo_b_r2 * mo_chol_r2(mm,itmp)
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enddo
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enddo
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enddo
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double precision :: accu
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accu = 0.d0
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do ipoint = 1, n_points_final_grid
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do mm = 1, cholesky_mo_num
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accu += dabs(mos_times_cholesky_r2(mm,ipoint) - test(mm,ipoint) )
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if(dabs(mos_times_cholesky_r2(mm,ipoint) - test(mm,ipoint)).gt.1.d-10)then
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print*,'problem ! ',dabs(mos_times_cholesky_r2(mm,ipoint) - test(mm,ipoint)) &
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, mos_times_cholesky_r2(mm,ipoint) , test(mm,ipoint)
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endif
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enddo
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enddo
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print*,'accu = ',accu
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, f_hf_cholesky, (n_points_final_grid)]
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implicit none
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integer :: ipoint
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!!f(R) = \sum_{I} \sum_{J} Phi_I(R) Phi_J(R) V_IJ
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!! = \sum_{I}\sum_{J}\sum_A Phi_I(R) Phi_J(R) V_AI V_AJ
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!! = \sum_A \sum_{I}Phi_I(R)V_AI \sum_{J}V_AJ Phi_J(R)
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!! = \sum_A V_AR G_AR
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!! V_AR = \sum_{I}Phi_IR V_AI = \sum_{I}Phi^t_RI V_AI
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double precision :: u_dot_v
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do ipoint = 1, n_points_final_grid
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f_hf_cholesky(ipoint) = 2.D0 * u_dot_v(mos_times_cholesky_r2(1,ipoint),mos_times_cholesky_r1(1,ipoint),cholesky_mo_num)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, on_top_hf_grid, (n_points_final_grid)]
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implicit none
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integer :: ipoint,i,ii
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double precision :: dm_a, dm_b
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do ipoint = 1, n_points_final_grid
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dm_a = 0.d0
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do ii = 1, n_occ_val_orb_for_hf(1)
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i = list_valence_orb_for_hf(ii,1)
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dm_a += mos_in_r_array_omp(i,ipoint)*mos_in_r_array_omp(i,ipoint)
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enddo
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dm_b = 0.d0
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do ii = 1, n_occ_val_orb_for_hf(2)
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i = list_valence_orb_for_hf(ii,2)
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dm_b += mos_in_r_array_omp(i,ipoint)*mos_in_r_array_omp(i,ipoint)
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enddo
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on_top_hf_grid(ipoint) = 2.D0 * dm_a*dm_b
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enddo
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END_PROVIDER
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@ -61,7 +61,7 @@
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END_DOC
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integer :: ipoint
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double precision :: wall0,wall1,f_hf,on_top,w_hf,sqpi
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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PROVIDE f_hf_cholesky on_top_hf_grid
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print*,'providing mu_of_r_hf ...'
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call wall_time(wall0)
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sqpi = dsqrt(dacos(-1.d0))
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@ -69,10 +69,10 @@
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,f_hf,on_top,w_hf) &
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!$OMP ShARED (n_points_final_grid,mu_of_r_hf,f_psi_hf_ab,on_top_hf_mu_r,sqpi)
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!$OMP ShARED (n_points_final_grid,mu_of_r_hf,f_hf_cholesky,on_top_hf_grid,sqpi)
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do ipoint = 1, n_points_final_grid
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f_hf = f_psi_hf_ab(ipoint)
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on_top = on_top_hf_mu_r(ipoint)
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f_hf = f_hf_cholesky(ipoint)
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on_top = on_top_hf_grid(ipoint)
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if(on_top.le.1.d-12.or.f_hf.le.0.d0.or.f_hf * on_top.lt.0.d0)then
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w_hf = 1.d+10
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else
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@ -85,6 +85,44 @@
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print*,'Time to provide mu_of_r_hf = ',wall1-wall0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_of_r_hf_old, (n_points_final_grid) ]
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implicit none
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BEGIN_DOC
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! mu(r) computed with a HF wave function (assumes that HF MOs are stored in the EZFIO)
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!
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! corresponds to Eq. (37) of J. Chem. Phys. 149, 194301 (2018) but for \Psi^B = HF^B
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!
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! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
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!
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! in the two-body density matrix are excluded
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END_DOC
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integer :: ipoint
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double precision :: wall0,wall1,f_hf,on_top,w_hf,sqpi
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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print*,'providing mu_of_r_hf_old ...'
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call wall_time(wall0)
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sqpi = dsqrt(dacos(-1.d0))
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provide f_psi_hf_ab
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,f_hf,on_top,w_hf) &
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!$OMP ShARED (n_points_final_grid,mu_of_r_hf_old,f_psi_hf_ab,on_top_hf_mu_r,sqpi)
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do ipoint = 1, n_points_final_grid
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f_hf = f_psi_hf_ab(ipoint)
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on_top = on_top_hf_mu_r(ipoint)
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if(on_top.le.1.d-12.or.f_hf.le.0.d0.or.f_hf * on_top.lt.0.d0)then
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w_hf = 1.d+10
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else
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w_hf = f_hf / on_top
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endif
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mu_of_r_hf_old(ipoint) = w_hf * sqpi * 0.5d0
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enddo
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!$OMP END PARALLEL DO
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call wall_time(wall1)
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print*,'Time to provide mu_of_r_hf_old = ',wall1-wall0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_of_r_psi_cas, (n_points_final_grid,N_states) ]
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implicit none
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BEGIN_DOC
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