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solved the rotation

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eginer 2022-10-26 18:38:27 +02:00
parent 9716ee2b66
commit 3b6f7fa387
1 changed files with 15 additions and 3 deletions
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18
src/tc_scf/test_rotate_2.irp.f
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@ -14,6 +14,8 @@ subroutine routine
allocate(mo_l_coef_good(ao_num, mo_num), mo_r_coef_good(ao_num,mo_num)) allocate(mo_l_coef_good(ao_num, mo_num), mo_r_coef_good(ao_num,mo_num))
double precision, allocatable :: mo_r_coef_new(:,:) double precision, allocatable :: mo_r_coef_new(:,:)
double precision :: norm double precision :: norm
mo_r_coef_good = mo_r_coef
mo_l_coef_good = mo_l_coef
allocate(mo_r_coef_new(ao_num, mo_num)) allocate(mo_r_coef_new(ao_num, mo_num))
mo_r_coef_new = mo_r_coef mo_r_coef_new = mo_r_coef
do i = 1, mo_num do i = 1, mo_num
@ -114,21 +116,31 @@ subroutine routine
enddo enddo
allocate(stmp(mo_num, mo_num)) allocate(stmp(mo_num, mo_num))
call build_s_matrix(ao_num,n_degen,mo_l_coef_good,mo_r_coef_good,ao_overlap,stmp) print*,'l coef'
do i = 1, mo_num
write(*,'(100(F8.4,X))')mo_l_coef_good(:,i)
enddo
print*,'r coef'
do i = 1, mo_num
write(*,'(100(F8.4,X))')mo_r_coef_good(:,i)
enddo
call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_r_coef_good,ao_overlap,stmp)
print*,'LEFT/RIGHT OVERLAP ' print*,'LEFT/RIGHT OVERLAP '
do j = 1, mo_num do j = 1, mo_num
write(*,'(100(F16.10,X))')stmp(:,j) write(*,'(100(F16.10,X))')stmp(:,j)
enddo enddo
call build_s_matrix(ao_num,n_degen,mo_l_coef_good,mo_l_coef_good,ao_overlap,stmp) call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_l_coef_good,ao_overlap,stmp)
print*,'LEFT/LEFT OVERLAP ' print*,'LEFT/LEFT OVERLAP '
do j = 1, mo_num do j = 1, mo_num
write(*,'(100(F16.10,X))')stmp(:,j) write(*,'(100(F16.10,X))')stmp(:,j)
enddo enddo
call build_s_matrix(ao_num,n_degen,mo_r_coef_good,mo_r_coef_good,ao_overlap,stmp) call build_s_matrix(ao_num,mo_num,mo_r_coef_good,mo_r_coef_good,ao_overlap,stmp)
print*,'RIGHT/RIGHT OVERLAP ' print*,'RIGHT/RIGHT OVERLAP '
do j = 1, mo_num do j = 1, mo_num
write(*,'(100(F16.10,X))')stmp(:,j) write(*,'(100(F16.10,X))')stmp(:,j)
enddo enddo
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef_good)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef_good)
end end
subroutine build_s_matrix(m,n,C1,C2,overlap,smat) subroutine build_s_matrix(m,n,C1,C2,overlap,smat)