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added systematic rotation at the endof tc_scf
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181
src/tc_scf/routines_rotates.irp.f
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181
src/tc_scf/routines_rotates.irp.f
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@ -0,0 +1,181 @@
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subroutine routine_save_rotated_mos
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implicit none
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integer :: i,j,k,n_degen_list,m,n,n_degen,ilast,ifirst
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double precision, allocatable :: mo_r_coef_good(:,:),mo_l_coef_good(:,:)
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allocate(mo_l_coef_good(ao_num, mo_num), mo_r_coef_good(ao_num,mo_num))
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double precision, allocatable :: mo_r_coef_new(:,:)
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double precision :: norm
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mo_r_coef_good = mo_r_coef
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mo_l_coef_good = mo_l_coef
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allocate(mo_r_coef_new(ao_num, mo_num))
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mo_r_coef_new = mo_r_coef
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do i = 1, mo_num
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norm = 1.d0/dsqrt(overlap_mo_r(i,i))
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do j = 1, ao_num
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mo_r_coef_new(j,i) *= norm
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enddo
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enddo
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double precision, allocatable :: fock_diag(:),s_mat(:,:)
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integer, allocatable :: list_degen(:,:)
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allocate(list_degen(2,mo_num),s_mat(mo_num,mo_num),fock_diag(mo_num))
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do i = 1, mo_num
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fock_diag(i) = fock_matrix_mo(i,i)
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enddo
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! compute the overlap between the left and rescaled right
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call build_s_matrix(ao_num,mo_num,mo_r_coef_new,mo_r_coef_new,ao_overlap,s_mat)
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call give_degen(fock_diag,mo_num,thr_degen_tc,list_degen,n_degen_list)
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print*,'fock_matrix_mo'
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do i = 1, mo_num
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print*,i,fock_diag(i),angle_left_right(i)
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enddo
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print*,'Overlap '
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do i = 1, mo_num
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write(*,'(I2,X,100(F8.4,X))')i,s_mat(:,i)
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enddo
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do i = 1, n_degen_list
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ifirst = list_degen(1,i)
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ilast = list_degen(2,i)
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n_degen = ilast - ifirst +1
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print*,'ifirst,n_degen = ',ifirst,n_degen
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double precision, allocatable :: stmp(:,:),T(:,:),Snew(:,:),smat2(:,:)
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double precision, allocatable :: mo_l_coef_tmp(:,:),mo_r_coef_tmp(:,:),mo_l_coef_new(:,:)
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allocate(stmp(n_degen,n_degen),smat2(n_degen,n_degen))
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allocate(mo_r_coef_tmp(ao_num,n_degen),mo_l_coef_tmp(ao_num,n_degen),mo_l_coef_new(ao_num,n_degen))
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allocate(T(n_degen,n_degen),Snew(n_degen,n_degen))
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do j = 1, n_degen
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mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,j+ifirst-1)
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mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,j+ifirst-1)
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enddo
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! Orthogonalization of right functions
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print*,'Orthogonalization of right functions'
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call orthog_functions(ao_num,n_degen,mo_r_coef_tmp,ao_overlap)
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! Orthogonalization of left functions
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print*,'Orthogonalization of left functions'
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call orthog_functions(ao_num,n_degen,mo_r_coef_tmp,ao_overlap)
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print*,'Overlap lef-right '
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call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_l_coef_tmp,ao_overlap,stmp)
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do j = 1, n_degen
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write(*,'(100(F8.4,X))')stmp(:,j)
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enddo
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T = 0.d0
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Snew = 0.d0
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call maxovl(n_degen, n_degen, stmp, T, Snew)
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print*,'overlap after'
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')Snew(:,j)
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enddo
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! mo_l_coef_new = 0.D0
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! do j = 1, n_degen
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! do k = 1, n_degen
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! do m = 1, ao_num
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! mo_l_coef_new(m,j) += T(k,j) * mo_l_coef_tmp(m,k)
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! enddo
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! enddo
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! enddo
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call dgemm( 'N', 'N', ao_num, n_degen, n_degen, 1.d0 &
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, mo_l_coef_tmp, size(mo_l_coef_tmp, 1), T(1,1), size(T, 1) &
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, 0.d0, mo_l_coef_new, size(mo_l_coef_new, 1) )
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call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp)
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print*,'Overlap test'
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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call impose_biorthog_svd_overlap(ao_num, n_degen, ao_overlap, mo_l_coef_new, mo_r_coef_tmp)
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call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp)
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print*,'LAST OVERLAP '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_l_coef_new,ao_overlap,stmp)
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print*,'LEFT OVERLAP '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_r_coef_tmp,ao_overlap,stmp)
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print*,'RIGHT OVERLAP '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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do j = 1, n_degen
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mo_l_coef_good(1:ao_num,j+ifirst-1) = mo_l_coef_new(1:ao_num,j)
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mo_r_coef_good(1:ao_num,j+ifirst-1) = mo_r_coef_tmp(1:ao_num,j)
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enddo
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deallocate(stmp,smat2)
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deallocate(mo_r_coef_tmp,mo_l_coef_tmp,mo_l_coef_new)
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deallocate(T,Snew)
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enddo
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allocate(stmp(mo_num, mo_num))
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print*,'l coef'
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do i = 1, mo_num
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write(*,'(100(F8.4,X))')mo_l_coef_good(:,i)
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enddo
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print*,'r coef'
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do i = 1, mo_num
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write(*,'(100(F8.4,X))')mo_r_coef_good(:,i)
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enddo
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call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_r_coef_good,ao_overlap,stmp)
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print*,'LEFT/RIGHT OVERLAP '
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do j = 1, mo_num
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_l_coef_good,ao_overlap,stmp)
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print*,'LEFT/LEFT OVERLAP '
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do j = 1, mo_num
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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call build_s_matrix(ao_num,mo_num,mo_r_coef_good,mo_r_coef_good,ao_overlap,stmp)
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print*,'RIGHT/RIGHT OVERLAP '
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do j = 1, mo_num
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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mo_r_coef = mo_r_coef_good
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mo_l_coef = mo_l_coef_good
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call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
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call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
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TOUCH mo_l_coef mo_r_coef
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end
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subroutine build_s_matrix(m,n,C1,C2,overlap,smat)
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implicit none
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integer, intent(in) :: m,n
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double precision, intent(in) :: C1(m,n),C2(m,n),overlap(m,m)
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double precision, intent(out):: smat(n,n)
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integer :: i,j,k,l
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smat = 0.D0
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do i = 1, n
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do j = 1, n
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do k = 1, m
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do l = 1, m
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smat(i,j) += C1(k,i) * overlap(l,k) * C2(l,j)
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enddo
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enddo
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enddo
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enddo
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end
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subroutine orthog_functions(m,n,coef,overlap)
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implicit none
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integer, intent(in) :: m,n
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double precision, intent(in) :: overlap(m,m)
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double precision, intent(inout) :: coef(m,n)
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double precision, allocatable :: stmp(:,:)
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integer :: j
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allocate(stmp(n,n))
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call build_s_matrix(m,n,coef,coef,overlap,stmp)
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print*,'overlap before'
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do j = 1, n
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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call impose_orthog_svd_overlap(m, n, coef,overlap)
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call build_s_matrix(m,n,coef,coef,overlap,stmp)
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do j = 1, n
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coef(1,:m) *= 1.d0/dsqrt(stmp(j,j))
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enddo
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print*,'overlap after'
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call build_s_matrix(m,n,coef,coef,overlap,stmp)
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do j = 1, n
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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end
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@ -19,6 +19,9 @@ program tc_scf
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!call orthonormalize_mos
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call routine_scf()
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call routine_save_rotated_mos
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call print_energy_and_mos
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end
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@ -178,3 +181,13 @@ end subroutine routine_scf
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! ---
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subroutine print_energy_and_mos
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implicit none
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integer :: i
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print*,'Energy converged !'
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print*,'Final TC energy = ', TC_HF_energy
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print*,'Diag Fock elem, product of left/right norm, angle left/right '
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do i = 1, mo_num
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write(*,'(I3,X,100(F16.10,X))')i,Fock_matrix_tc_mo_tot(i,i),overlap_mo_l(i,i)*overlap_mo_r(i,i),angle_left_right(i)
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enddo
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end
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