PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-14 18:13:51 +01:00
Code Releases Activity

Fixed compilation problems

Browse Source
This commit is contained in:
Anthony Scemama 2020-03-05 15:53:45 +01:00
parent 717b35cf38
commit df4c9431d0
4 changed files with 271 additions and 213 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

36
src/generators_cas/generators.irp.f
View File

@ -82,3 +82,39 @@ BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
select_max = huge(1.d0)
END_PROVIDER
BEGIN_PROVIDER [ complex*16, psi_coef_generators_complex, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ complex*16, psi_coef_sorted_gen_complex, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
integer :: i, k, l, m
logical :: good
integer, external :: number_of_holes,number_of_particles
integer, allocatable :: nongen(:)
integer :: inongen
allocate(nongen(N_det))
inongen = 0
m=0
do i=1,N_det
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
if (good) then
m = m+1
psi_coef_generators_complex(m,:) = psi_coef_sorted_complex(i,:)
else
inongen += 1
nongen(inongen) = i
endif
enddo
ASSERT (m == N_det_generators)
psi_coef_sorted_gen_complex(:N_det_generators, :) = psi_coef_generators_complex(:N_det_generators, :)
do i=1,inongen
psi_coef_sorted_gen_complex(N_det_generators+i, :) = psi_coef_sorted_complex(nongen(i),:)
end do
END_PROVIDER

213
src/hartree_fock/fock_matrix_hf_cplx.irp.f
View File

@ -1,213 +0,0 @@
BEGIN_PROVIDER [ complex*16, ao_two_e_integral_alpha_complex, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ complex*16, ao_two_e_integral_beta_complex , (ao_num, ao_num) ]
use map_module
implicit none
BEGIN_DOC
! Alpha and Beta Fock matrices in AO basis set
END_DOC
!TODO: finish implementing this: see complex qp1 (different mapping)
integer :: i,j,k,l,k1,r,s
integer :: i0,j0,k0,l0
integer*8 :: p,q
complex*16 :: integral, c0
complex*16, allocatable :: ao_two_e_integral_alpha_tmp(:,:)
complex*16, allocatable :: ao_two_e_integral_beta_tmp(:,:)
ao_two_e_integral_alpha_complex = (0.d0,0.d0)
ao_two_e_integral_beta_complex = (0.d0,0.d0)
PROVIDE ao_two_e_integrals_in_map
integer(omp_lock_kind) :: lck(ao_num)
integer(map_size_kind) :: i8
integer :: ii(4), jj(4), kk(4), ll(4), k2
integer(cache_map_size_kind) :: n_elements_max, n_elements
integer(key_kind), allocatable :: keys(:)
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 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, &
!$OMP ao_integrals_map, ao_two_e_integral_alpha_complex, ao_two_e_integral_beta_complex)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = (0.d0,0.d0)
ao_two_e_integral_beta_tmp = (0.d0,0.d0)
!$OMP DO SCHEDULE(static,1)
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements
! get original key
! reverse of 2*key (imag part) and 2*key-1 (real part)
key1 = shiftr(keys(k1)+1,1)
call two_e_integrals_index_reverse_complex_1(ii,jj,kk,ll,key1)
! i<=k, j<=l, ik<=jl
! ijkl, jilk, klij*, lkji*
if (shiftl(key1,1)==keys(k1)) then !imaginary part (even)
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) !for klij and lkji, take complex conjugate
!G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
!G_b(i,k) += D_{ab}(l,j)*(<ij|kl>)
!G_a(i,l) -= D_a (k,j)*(<ij|kl>)
!G_b(i,l) -= D_b (k,j)*(<ij|kl>)
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 ! real 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 = 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
!$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$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, &
!$OMP ao_integrals_map_2, ao_two_e_integral_alpha_complex, ao_two_e_integral_beta_complex)
call get_cache_map_n_elements_max(ao_integrals_map_2,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = (0.d0,0.d0)
ao_two_e_integral_beta_tmp = (0.d0,0.d0)
!$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
! get original key
! reverse of 2*key (imag part) and 2*key-1 (real part)
key1 = shiftr(keys(k1)+1,1)
call two_e_integrals_index_reverse_complex_2(ii,jj,kk,ll,key1)
! i>=k, j<=l, ik<=jl
! ijkl, jilk, klij*, lkji*
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) ! for klij and lkji, take conjugate
!G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
!G_b(i,k) += D_{ab}(l,j)*(<ij|kl>)
!G_a(i,l) -= D_a (k,j)*(<ij|kl>)
!G_b(i,l) -= D_b (k,j)*(<ij|kl>)
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 ! real 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 = 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
!$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [ complex*16, Fock_matrix_ao_alpha_complex, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ complex*16, Fock_matrix_ao_beta_complex, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Alpha Fock matrix in AO basis set
END_DOC
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_ao_alpha_complex(i,j) = ao_one_e_integrals_complex(i,j) + ao_two_e_integral_alpha_complex(i,j)
Fock_matrix_ao_beta_complex (i,j) = ao_one_e_integrals_complex(i,j) + ao_two_e_integral_beta_complex (i,j)
enddo
enddo
END_PROVIDER

213
src/scf_utils/fock_matrix_cplx.irp.f
View File

@ -146,3 +146,216 @@ BEGIN_PROVIDER [ complex*16, Fock_matrix_ao_complex, (ao_num, ao_num) ]
endif
END_PROVIDER
BEGIN_PROVIDER [ complex*16, ao_two_e_integral_alpha_complex, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ complex*16, ao_two_e_integral_beta_complex , (ao_num, ao_num) ]
use map_module
implicit none
BEGIN_DOC
! Alpha and Beta Fock matrices in AO basis set
END_DOC
!TODO: finish implementing this: see complex qp1 (different mapping)
integer :: i,j,k,l,k1,r,s
integer :: i0,j0,k0,l0
integer*8 :: p,q
complex*16 :: integral, c0
complex*16, allocatable :: ao_two_e_integral_alpha_tmp(:,:)
complex*16, allocatable :: ao_two_e_integral_beta_tmp(:,:)
ao_two_e_integral_alpha_complex = (0.d0,0.d0)
ao_two_e_integral_beta_complex = (0.d0,0.d0)
PROVIDE ao_two_e_integrals_in_map
integer(omp_lock_kind) :: lck(ao_num)
integer(map_size_kind) :: i8
integer :: ii(4), jj(4), kk(4), ll(4), k2
integer(cache_map_size_kind) :: n_elements_max, n_elements
integer(key_kind), allocatable :: keys(:)
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 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, &
!$OMP ao_integrals_map, ao_two_e_integral_alpha_complex, ao_two_e_integral_beta_complex)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = (0.d0,0.d0)
ao_two_e_integral_beta_tmp = (0.d0,0.d0)
!$OMP DO SCHEDULE(static,1)
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements
! get original key
! reverse of 2*key (imag part) and 2*key-1 (real part)
key1 = shiftr(keys(k1)+1,1)
call two_e_integrals_index_reverse_complex_1(ii,jj,kk,ll,key1)
! i<=k, j<=l, ik<=jl
! ijkl, jilk, klij*, lkji*
if (shiftl(key1,1)==keys(k1)) then !imaginary part (even)
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) !for klij and lkji, take complex conjugate
!G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
!G_b(i,k) += D_{ab}(l,j)*(<ij|kl>)
!G_a(i,l) -= D_a (k,j)*(<ij|kl>)
!G_b(i,l) -= D_b (k,j)*(<ij|kl>)
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 ! real 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 = 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
!$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$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, &
!$OMP ao_integrals_map_2, ao_two_e_integral_alpha_complex, ao_two_e_integral_beta_complex)
call get_cache_map_n_elements_max(ao_integrals_map_2,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = (0.d0,0.d0)
ao_two_e_integral_beta_tmp = (0.d0,0.d0)
!$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
! get original key
! reverse of 2*key (imag part) and 2*key-1 (real part)
key1 = shiftr(keys(k1)+1,1)
call two_e_integrals_index_reverse_complex_2(ii,jj,kk,ll,key1)
! i>=k, j<=l, ik<=jl
! ijkl, jilk, klij*, lkji*
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) ! for klij and lkji, take conjugate
!G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
!G_b(i,k) += D_{ab}(l,j)*(<ij|kl>)
!G_a(i,l) -= D_a (k,j)*(<ij|kl>)
!G_b(i,l) -= D_b (k,j)*(<ij|kl>)
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 ! real 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 = 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
!$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [ complex*16, Fock_matrix_ao_alpha_complex, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ complex*16, Fock_matrix_ao_beta_complex, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Alpha Fock matrix in AO basis set
END_DOC
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_ao_alpha_complex(i,j) = ao_one_e_integrals_complex(i,j) + ao_two_e_integral_alpha_complex(i,j)
Fock_matrix_ao_beta_complex (i,j) = ao_one_e_integrals_complex(i,j) + ao_two_e_integral_beta_complex (i,j)
enddo
enddo
END_PROVIDER

22
src/single_ref_method/generators.irp.f
View File

@ -25,6 +25,7 @@ END_PROVIDER
psi_det_generators(i,2,1) = HF_bitmask(i,2)
enddo
! Search for HF determinant
do j=1,N_det
call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int)
if (degree == 0) then
@ -55,4 +56,25 @@ BEGIN_PROVIDER [ integer, size_select_max ]
END_PROVIDER
BEGIN_PROVIDER [ complex*16, psi_coef_generators_complex, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! Complex variant of psi_coef_generators
END_DOC
integer :: i,j,k
integer :: degree
! Search for HF determinant
do j=1,N_det
call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int)
if (degree == 0) then
k = j
exit
endif
end do
psi_coef_generators_complex(1,:) = psi_coef_generators_complex(j,:)
END_PROVIDER