mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Minor changes
This commit is contained in:
Manu
parent
0242bf9303
commit
077816dfff
@ -64,6 +64,20 @@ BEGIN_PROVIDER [ double precision, expected_s2]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
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implicit none
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BEGIN_DOC
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! array of the averaged values of the S^2 operator on the various states
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END_DOC
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integer :: i
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double precision :: s2
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do i = 1, N_states
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call get_s2_u0(psi_det,psi_coef(1,i),n_det,psi_det_size,s2)
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s2_values(i) = s2
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enddo
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END_PROVIDER
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subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
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implicit none
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@ -38,6 +38,9 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
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mo_coef_new = mo_coef
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call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
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do i = 1, mo_tot_num
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print*,R(i,4)
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enddo
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integer :: i
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write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**'
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write (output_mos,'(A)'), ''
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@ -58,3 +61,83 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
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mo_label = label
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SOFT_TOUCH mo_coef mo_label
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end
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subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,m,label)
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implicit none
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integer,intent(in) :: n,m
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character*(64), intent(in) :: label
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double precision, intent(in) :: matrix(n,m),observable(n,n)
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double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:),value(:)
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integer,allocatable :: iorder(:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
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call write_time(output_mos)
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if (m /= mo_tot_num) then
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print *, irp_here, ': Error : m/= mo_tot_num'
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stop 1
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endif
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allocate(R(n,m),mo_coef_new(ao_num_align,m),eigvalues(m),value(m),iorder(m))
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mo_coef_new = mo_coef
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call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
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do i = 1, mo_tot_num
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value(i) = 0.d0
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iorder(i) = i
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do j = 1, mo_tot_num
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do k = 1, mo_tot_num
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value(i) += R(k,i) * R(j,i) * observable(k,j)
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enddo
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enddo
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! print*,'value(i) = ',i,value(i)
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enddo
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integer :: i,j,k,index
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double precision :: R_tmp(m,m),obs(m)
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print*,'sort ....'
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call dsort(value,iorder,n)
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do i = 1, mo_tot_num
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index = iorder(i)
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! print*,'iorder(i) = ',iorder(i)
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obs(i) = eigvalues(iorder(i))
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do j = 1, mo_tot_num
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R_tmp(j,i) = R(j,index)
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enddo
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enddo
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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R(j,i) = R_tmp(j,i)
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enddo
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enddo
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do i = 1, mo_tot_num
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value(i) = 0.d0
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do j = 1, mo_tot_num
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do k = 1, mo_tot_num
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value(i) += R(k,i) * R(j,i) * observable(k,j)
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enddo
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enddo
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print*,'i = ',i
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print*,'value(i) = ',value(i)
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print*,'obs(i) = ',obs(i)
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print*,''
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enddo
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write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**'
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write (output_mos,'(A)'), ''
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write (output_mos,'(A)'), 'Eigenvalues'
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write (output_mos,'(A)'), '-----------'
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write (output_mos,'(A)'), ''
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write (output_mos,'(A)'), '======== ================'
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do i = 1, m
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write (output_mos,'(I8,X,F16.10)'), i,eigvalues(i)
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enddo
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write (output_mos,'(A)'), '======== ================'
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write (output_mos,'(A)'), ''
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call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
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deallocate(mo_coef_new,R,eigvalues)
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call write_time(output_mos)
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mo_label = label
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SOFT_TOUCH mo_coef mo_label
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end
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@ -430,88 +430,24 @@ subroutine lapack_partial_diag(eigvalues,eigvectors,H,nmax,n,n_st)
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end
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subroutine set_zero_extra_diag(i1,i2,matrix,lda,m)
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implicit none
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integer, intent(in) :: i1,i2,lda,m
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double precision, intent(inout) :: matrix(lda,m)
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integer :: i,j
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do j=i1,i2
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do i = 1,i1-1
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matrix(i,j) = 0.d0
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matrix(j,i) = 0.d0
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enddo
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enddo
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do i = i2,i1
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do j=i2+1,m
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matrix(i,j) = 0.d0
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matrix(j,i) = 0.d0
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enddo
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enddo
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subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
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implicit none
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BEGIN_DOC
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! Transform A from the AO basis to the MO basis
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END_DOC
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double precision, intent(in) :: A_ao(LDA_ao)
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double precision, intent(out) :: A_mo(LDA_mo)
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integer, intent(in) :: LDA_ao,LDA_mo
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double precision, allocatable :: T(:,:)
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allocate ( T(ao_num_align,mo_tot_num) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
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1.d0, A_ao,LDA_ao, &
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mo_coef, size(mo_coef,1), &
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0.d0, T, ao_num_align)
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call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
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1.d0, mo_coef,size(mo_coef,1), &
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T, ao_num_align, &
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0.d0, A_mo, LDA_mo)
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deallocate(T)
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end
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subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
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implicit none
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BEGIN_DOC
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! Transform A from the MO basis to the AO basis
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END_DOC
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double precision, intent(in) :: A_mo(LDA_mo)
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double precision, intent(out) :: A_ao(LDA_ao)
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integer, intent(in) :: LDA_ao,LDA_mo
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double precision, allocatable :: T(:,:), SC(:,:)
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allocate ( SC(ao_num_align,mo_tot_num) )
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allocate ( T(mo_tot_num_align,ao_num) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
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1.d0, ao_overlap,size(ao_overlap,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, SC, ao_num_align)
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call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, &
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1.d0, A_mo,LDA_mo, &
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SC, size(SC,1), &
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0.d0, T, mo_tot_num_align)
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call dgemm('N','N', ao_num, ao_num, mo_tot_num, &
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1.d0, SC,size(SC,1), &
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T, mo_tot_num_align, &
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0.d0, A_ao, LDA_ao)
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deallocate(T,SC)
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end
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subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
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implicit none
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BEGIN_DOC
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! Transform A from the MO basis to the S^-1 AO basis
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END_DOC
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double precision, intent(in) :: A_mo(LDA_mo)
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double precision, intent(out) :: A_ao(LDA_ao)
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integer, intent(in) :: LDA_ao,LDA_mo
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double precision, allocatable :: T(:,:)
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allocate ( T(mo_tot_num_align,ao_num) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, &
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1.d0, A_mo,LDA_mo, &
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mo_coef, size(mo_coef,1), &
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0.d0, T, mo_tot_num_align)
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call dgemm('N','N', ao_num, ao_num, mo_tot_num, &
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1.d0, mo_coef,size(mo_coef,1), &
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T, mo_tot_num_align, &
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0.d0, A_ao, LDA_ao)
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deallocate(T)
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end
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@ -31,8 +31,123 @@ double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_
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overlap_gaussian_x*= fact_p
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end
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subroutine test(alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap_x,overlap_y,overlap_z,overlap)
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implicit none
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include 'constants.F'
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integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
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double precision, intent(in) :: alpha, beta, gama ! exponents
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double precision, intent(in) :: A_center(3) ! A center
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double precision, intent(in) :: B_center (3) ! B center
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double precision, intent(in) :: Nucl_center(3) ! B center
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double precision, intent(out) :: overlap_x,overlap_y,overlap_z,overlap
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integer :: i,j
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double precision :: dx,Lx,nx,x(3)
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nx = 100000000
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Lx = 25.d0
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dx = dble(Lx/nx)
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overlap_x = 0.d0
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overlap_y = 0.d0
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overlap_z = 0.d0
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x(1) = -12.5d0
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x(2) = -12.5d0
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x(3) = -12.5d0
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do i = 1,nx
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overlap_x += (x(1) - A_center(1))**a(1) * (x(1) - B_center(1))**b(1) &
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* dexp(-alpha*(x(1) - A_center(1))**2) * dexp(-beta*(x(1) - B_center(1))**2) * dexp(-gama*(x(1) - Nucl_center(1))**2)
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overlap_y += (x(2) - A_center(2))**a(2) * (x(2) - B_center(2))**b(2) &
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* dexp(-alpha*(x(2) - A_center(2))**2) * dexp(-beta*(x(2) - B_center(2))**2) * dexp(-gama*(x(2) - Nucl_center(2))**2)
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overlap_z += (x(3) - A_center(3))**a(3) * (x(3) - B_center(3))**b(3) &
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* dexp(-alpha*(x(3) - A_center(3))**2) * dexp(-beta*(x(3) - B_center(3))**2) * dexp(-gama*(x(3) - Nucl_center(3))**2)
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x(1) += dx
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x(2) += dx
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x(3) += dx
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enddo
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overlap_x = overlap_x * dx
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overlap_y = overlap_y * dx
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overlap_z = overlap_z * dx
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overlap = overlap_x * overlap_y * overlap_z
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end
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subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap)
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implicit none
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include 'constants.F'
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integer, intent(in) :: dim
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integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
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double precision, intent(in) :: alpha, beta, gama ! exponents
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double precision, intent(in) :: A_center(3) ! A center
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double precision, intent(in) :: B_center (3) ! B center
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double precision, intent(in) :: Nucl_center(3) ! B center
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double precision, intent(out) :: overlap
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double precision :: P_new(0:max_dim,3),P_center(3),fact_p,p
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double precision :: F_integral_tab(0:max_dim)
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integer :: iorder_p(3)
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double precision :: overlap_x,overlap_z,overlap_y
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call give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_p,iorder_p,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,dim)
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if(fact_p.lt.1d-10)then
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! overlap_x = 0.d0
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! overlap_y = 0.d0
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! overlap_z = 0.d0
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overlap = 0.d0
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return
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endif
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integer :: nmax
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double precision :: F_integral
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nmax = maxval(iorder_p)
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do i = 0,nmax
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F_integral_tab(i) = F_integral(i,p)
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enddo
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overlap_x = P_new(0,1) * F_integral_tab(0)
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overlap_y = P_new(0,2) * F_integral_tab(0)
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overlap_z = P_new(0,3) * F_integral_tab(0)
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integer :: i
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do i = 1,iorder_p(1)
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overlap_x += P_new(i,1) * F_integral_tab(i)
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enddo
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do i = 1,iorder_p(2)
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overlap_y += P_new(i,2) * F_integral_tab(i)
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enddo
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do i = 1,iorder_p(3)
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overlap_z += P_new(i,3) * F_integral_tab(i)
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enddo
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overlap = overlap_x * overlap_y * overlap_z * fact_p
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!double precision :: overlap_x_1,overlap_y_1,overlap_z_1,overlap_1
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!call test(alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap_x_1,overlap_y_1,overlap_z_1,overlap_1)
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!print*,'overlap_1 = ',overlap_1
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!print*,'overlap = ',overlap
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!if(dabs(overlap - overlap_1).ge.1.d-3)then
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! print*,'power_A(1) = ',a(1)
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! print*,'power_A(2) = ',a(2)
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! print*,'power_A(3) = ',a(3)
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! print*,'power_B(1) = ',b(1)
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! print*,'power_B(2) = ',b(2)
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! print*,'power_B(3) = ',b(3)
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! print*,'alpha = ',alpha
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! print*,'beta = ',beta
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! print*,'gama = ',gama
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! print*,'A_center(1) = ',A_center(1)
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! print*,'A_center(2) = ',A_center(2)
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! print*,'A_center(3) = ',A_center(3)
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! print*,'B_center(1) = ',B_center(1)
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! print*,'B_center(2) = ',B_center(2)
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! print*,'B_center(3) = ',B_center(3)
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! print*,'Nucl_center(1) = ',Nucl_center(1)
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! print*,'Nucl_center(2) = ',Nucl_center(2)
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! print*,'Nucl_center(3) = ',Nucl_center(3)
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! print*,'overlap = ',overlap
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! print*,'overlap_1=',overlap_1
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! stop
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!endif
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end
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subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
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power_B,overlap_x,overlap_y,overlap_z,overlap,dim)
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