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complex hf framework done, but still has bug somewhere

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This commit is contained in:
Kevin Gasperich 2020-01-30 18:16:51 -06:00
parent af74694cab
commit 0b0a7520af
1 changed files with 128 additions and 26 deletions
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138
src/hartree_fock/fock_matrix_hf_complex.irp.f
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@ -11,27 +11,31 @@
integer :: i,j,k,l,k1,r,s integer :: i,j,k,l,k1,r,s
integer :: i0,j0,k0,l0 integer :: i0,j0,k0,l0
integer*8 :: p,q integer*8 :: p,q
double precision :: integral, c0, c1, c2 double precision :: integral, c0
double precision :: ao_two_e_integral, local_threshold double precision :: ao_two_e_integral, local_threshold
double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:) double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:) double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:)
ao_two_e_integral_alpha = 0.d0 ao_two_e_integral_alpha_complex = (0.d0,0.d0)
ao_two_e_integral_beta = 0.d0 ao_two_e_integral_beta_complex = (0.d0,0.d0)
PROVIDE ao_two_e_integrals_in_map PROVIDE ao_two_e_integrals_in_map
integer(omp_lock_kind) :: lck(ao_num) integer(omp_lock_kind) :: lck(ao_num)
integer(map_size_kind) :: i8 integer(map_size_kind) :: i8
integer :: ii(8), jj(8), kk(8), ll(8), k2 integer :: ii(4), jj(4), kk(4), ll(4), k2
integer(cache_map_size_kind) :: n_elements_max, n_elements integer(cache_map_size_kind) :: n_elements_max, n_elements
integer(key_kind), allocatable :: keys(:) integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:) double precision, allocatable :: values(:)
complex*16, parameter :: i_sign(4) = (/(0.d0,1.d0),(0.d0,1.d0),(0.d0,-1.d0),(0.d0,-1.d0)/)
integer(key_kind) :: key1
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)& !$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, &
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& !$OMP c0,key1)&
!$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta) !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha_complex, &
!$OMP SCF_density_matrix_ao_beta_complex,i_sign, &
!$OMP ao_integrals_map, ao_two_e_integral_alpha_complex, ao_two_e_integral_beta_complex)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max)) allocate(keys(n_elements_max), values(n_elements_max))
@ -45,29 +49,127 @@
n_elements = n_elements_max n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements) call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements do k1=1,n_elements
call two_e_integrals_index_reverse(kk,ii,ll,jj,keys(k1)) key1 = shiftr(keys(k1)+1,1)
do k2=1,8 call two_e_integrals_index_reverse_complex_1(ii,jj,kk,ll,key1)
if (kk(k2)==0) then if (shiftl(key1,1)==keys(k1)) then !imaginary part
do k2=1,4
if (ii(k2)==0) then
cycle cycle
endif endif
i = ii(k2) i = ii(k2)
j = jj(k2) j = jj(k2)
k = kk(k2) k = kk(k2)
l = ll(k2) l = ll(k2)
integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1) integral = i_sign(k2)*values(k1)
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
integral = values(k1)
ao_two_e_integral_alpha_tmp(l,j) -= SCF_density_matrix_ao_alpha(k,i) * integral ao_two_e_integral_alpha_tmp(i,k) += c0
ao_two_e_integral_beta_tmp (l,j) -= SCF_density_matrix_ao_beta (k,i) * integral ao_two_e_integral_beta_tmp (i,k) += c0
ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
enddo enddo
else
do k2=1,4
if (ii(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
integral = values(k1)
c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
ao_two_e_integral_alpha_tmp(i,k) += c0
ao_two_e_integral_beta_tmp (i,k) += c0
ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
enddo
endif
enddo enddo
enddo enddo
!$OMP END DO NOWAIT !$OMP END DO NOWAIT
!$OMP CRITICAL !$OMP CRITICAL
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp ao_two_e_integral_alpha_complex += ao_two_e_integral_alpha_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp ao_two_e_integral_beta_complex += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, &
!$OMP c0,key1)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha_complex, &
!$OMP SCF_density_matrix_ao_beta_complex,i_sign, &
!$OMP ao_integrals_map_2, ao_two_e_integral_alpha_complex, ao_two_e_integral_beta_complex)
call get_cache_map_n_elements_max(ao_integrals_map_2,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(static,1)
do i8=0_8,ao_integrals_map_2%map_size
n_elements = n_elements_max
call get_cache_map(ao_integrals_map_2,i8,keys,values,n_elements)
do k1=1,n_elements
key1 = shiftr(keys(k1)+1,1)
call two_e_integrals_index_reverse_complex_2(ii,jj,kk,ll,key1)
if (shiftl(key1,1)==keys(k1)) then !imaginary part
do k2=1,4
if (ii(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
integral = i_sign(k2)*values(k1)
c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
ao_two_e_integral_alpha_tmp(i,k) += c0
ao_two_e_integral_beta_tmp (i,k) += c0
ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
enddo
else
do k2=1,4
if (ii(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
integral = values(k1)
c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
ao_two_e_integral_alpha_tmp(i,k) += c0
ao_two_e_integral_beta_tmp (i,k) += c0
ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
enddo
endif
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_two_e_integral_alpha_complex += ao_two_e_integral_alpha_tmp
ao_two_e_integral_beta_complex += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL !$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp) deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL !$OMP END PARALLEL