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Renamed variables with too long names

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This commit is contained in:
Anthony Scemama 2020-03-05 09:00:14 +01:00
parent d6fb0f63fe
commit d19aee172c
8 changed files with 41 additions and 35 deletions
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6
REPLACE
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@ -239,3 +239,9 @@ qp_name write_ao_integrals --rename=write_ao_two_e_integrals
qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
qp_name write_mo_integrals --rename=write_mo_two_e_integrals
qp_name ao_ortho_canonical_coef_inv_complex -r ao_ortho_cano_coef_inv_cplx
qp_name fock_operator_closed_shell_ref_bitmask -r fock_op_cshell_ref_bitmask
qp_name fock_operator_closed_shell_ref_bitmask_complex -r fock_op_cshell_ref_bitmask_cplx
qp_name ao_ortho_canonical_coef_inv -r ao_ortho_cano_coef_inv
qp_name ao_ortho_cano_to_ao_complex -r ao_ortho_cano_to_ao_cplx
qp_name ao_ortho_lowdin_nucl_elec_integrals_complex -r ao_ortho_lowdin_n_e_ints_cplx

4
src/ao_one_e_ints/ao_ortho_canonical.irp.f → src/ao_one_e_ints/ao_ortho_cano.irp.f
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@ -84,13 +84,13 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef_inv, (ao_num,ao_num)]
BEGIN_PROVIDER [ double precision, ao_ortho_cano_coef_inv, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! ao_ortho_canonical_coef^(-1)
END_DOC
call get_inverse(ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),&
ao_num, ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1))
ao_num, ao_ortho_cano_coef_inv, size(ao_ortho_cano_coef_inv,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num,ao_num)]

4
src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f → src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f
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@ -34,13 +34,13 @@ END_PROVIDER
BEGIN_PROVIDER [ complex*16, ao_ortho_canonical_coef_inv_complex, (ao_num,ao_num)]
BEGIN_PROVIDER [ complex*16, ao_ortho_cano_coef_inv_cplx, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! ao_ortho_canonical_coef_complex^(-1)
END_DOC
call get_inverse_complex(ao_ortho_canonical_coef_complex,size(ao_ortho_canonical_coef_complex,1),&
ao_num, ao_ortho_canonical_coef_inv_complex, size(ao_ortho_canonical_coef_inv_complex,1))
ao_num, ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1))
END_PROVIDER
BEGIN_PROVIDER [ complex*16, ao_ortho_canonical_coef_complex, (ao_num,ao_num)]

34
src/determinants/single_excitations.irp.f
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@ -19,7 +19,7 @@ BEGIN_PROVIDER [integer(bit_kind), ref_closed_shell_bitmask, (N_int,2)]
END_PROVIDER
BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_num, mo_num) ]
BEGIN_PROVIDER [double precision, fock_op_cshell_ref_bitmask, (mo_num, mo_num) ]
implicit none
integer :: i0,j0,i,j,k0,k
integer :: n_occ_ab(2)
@ -52,8 +52,8 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_closed_shell_ref_bitmask(i,j) = accu + mo_one_e_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(j,i) = accu + mo_one_e_integrals(i,j)
fock_op_cshell_ref_bitmask(i,j) = accu + mo_one_e_integrals(i,j)
fock_op_cshell_ref_bitmask(j,i) = accu + mo_one_e_integrals(i,j)
enddo
enddo
@ -69,8 +69,8 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
fock_op_cshell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
fock_op_cshell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
enddo
enddo
@ -86,8 +86,8 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
fock_op_cshell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
fock_op_cshell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
enddo
enddo
deallocate(array_coulomb,array_exchange)
@ -123,7 +123,7 @@ subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
enddo
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
hij = fock_operator_closed_shell_ref_bitmask(h,p)
hij = fock_op_cshell_ref_bitmask(h,p)
! holes :: direct terms
do i0 = 1, n_occ_ab_hole(1)
i = occ_hole(i0,1)
@ -161,7 +161,7 @@ end
BEGIN_PROVIDER [complex*16, fock_operator_closed_shell_ref_bitmask_complex, (mo_num, mo_num) ]
BEGIN_PROVIDER [complex*16, fock_op_cshell_ref_bitmask_cplx, (mo_num, mo_num) ]
implicit none
integer :: i0,j0,i,j,k0,k
integer :: n_occ_ab(2)
@ -196,9 +196,9 @@ BEGIN_PROVIDER [complex*16, fock_operator_closed_shell_ref_bitmask_complex, (mo_
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_closed_shell_ref_bitmask_complex(i,j) = accu + mo_one_e_integrals_complex(i,j)
!fock_operator_closed_shell_ref_bitmask_complex(j,i) = dconjg(accu) + mo_one_e_integrals_complex(j,i)
fock_operator_closed_shell_ref_bitmask_complex(j,i) = dconjg(fock_operator_closed_shell_ref_bitmask_complex(i,j))
fock_op_cshell_ref_bitmask_cplx(i,j) = accu + mo_one_e_integrals_complex(i,j)
!fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu) + mo_one_e_integrals_complex(j,i)
fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(fock_op_cshell_ref_bitmask_cplx(i,j))
enddo
enddo
@ -214,8 +214,8 @@ BEGIN_PROVIDER [complex*16, fock_operator_closed_shell_ref_bitmask_complex, (mo_
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_closed_shell_ref_bitmask_complex(i,j) = accu+ mo_one_e_integrals_complex(i,j)
fock_operator_closed_shell_ref_bitmask_complex(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
fock_op_cshell_ref_bitmask_cplx(i,j) = accu+ mo_one_e_integrals_complex(i,j)
fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
enddo
enddo
@ -231,8 +231,8 @@ BEGIN_PROVIDER [complex*16, fock_operator_closed_shell_ref_bitmask_complex, (mo_
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_closed_shell_ref_bitmask_complex(i,j) = accu+ mo_one_e_integrals_complex(i,j)
fock_operator_closed_shell_ref_bitmask_complex(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
fock_op_cshell_ref_bitmask_cplx(i,j) = accu+ mo_one_e_integrals_complex(i,j)
fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
enddo
enddo
deallocate(array_coulomb,array_exchange)
@ -268,7 +268,7 @@ subroutine get_single_excitation_from_fock_complex(det_1,det_2,h,p,spin,phase,hi
enddo
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
hij = fock_operator_closed_shell_ref_bitmask_complex(h,p)
hij = fock_op_cshell_ref_bitmask_cplx(h,p)
! holes :: direct terms
do i0 = 1, n_occ_ab_hole(1)
i = occ_hole(i0,1)

6
src/mo_basis/mos.irp.f
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@ -101,7 +101,7 @@ BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ]
! $C^{-1}.C_{mo}$
END_DOC
call dgemm('N','N',ao_num,mo_num,ao_num,1.d0, &
ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),&
ao_ortho_cano_coef_inv, size(ao_ortho_cano_coef_inv,1),&
mo_coef, size(mo_coef,1), 0.d0, &
mo_coef_in_ao_ortho_basis, size(mo_coef_in_ao_ortho_basis,1))
@ -295,13 +295,13 @@ subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
call dgemm('T','N', ao_num, ao_num, ao_num, &
1.d0, &
ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),&
ao_ortho_cano_coef_inv, size(ao_ortho_cano_coef_inv,1),&
A_ao,size(A_ao,1), &
0.d0, T, size(T,1))
call dgemm('N','N', ao_num, ao_num, ao_num, 1.d0, &
T, size(T,1), &
ao_ortho_canonical_coef_inv,size(ao_ortho_canonical_coef_inv,1),&
ao_ortho_cano_coef_inv,size(ao_ortho_cano_coef_inv,1),&
0.d0, A, size(A,1))
deallocate(T)

8
src/mo_basis/mos_complex.irp.f
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@ -66,7 +66,7 @@ BEGIN_PROVIDER [ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num)
! $C^{-1}.C_{mo}$
END_DOC
call zgemm('N','N',ao_num,mo_num,ao_num,(1.d0,0.d0), &
ao_ortho_canonical_coef_inv_complex, size(ao_ortho_canonical_coef_inv_complex,1),&
ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1),&
mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), &
mo_coef_in_ao_ortho_basis_complex, size(mo_coef_in_ao_ortho_basis_complex,1))
@ -170,7 +170,7 @@ subroutine ao_to_mo_noconjg_complex(A_ao,LDA_ao,A_mo,LDA_mo)
end
subroutine ao_ortho_cano_to_ao_complex(A_ao,LDA_ao,A,LDA)
subroutine ao_ortho_cano_to_ao_cplx(A_ao,LDA_ao,A,LDA)
implicit none
BEGIN_DOC
! Transform A from the |AO| basis to the orthogonal |AO| basis
@ -186,13 +186,13 @@ subroutine ao_ortho_cano_to_ao_complex(A_ao,LDA_ao,A,LDA)
call zgemm('C','N', ao_num, ao_num, ao_num, &
(1.d0,0.d0), &
ao_ortho_canonical_coef_inv_complex, size(ao_ortho_canonical_coef_inv_complex,1),&
ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1),&
A_ao,size(A_ao,1), &
(0.d0,0.d0), T, size(T,1))
call zgemm('N','N', ao_num, ao_num, ao_num, (1.d0,0.d0), &
T, size(T,1), &
ao_ortho_canonical_coef_inv_complex,size(ao_ortho_canonical_coef_inv_complex,1),&
ao_ortho_cano_coef_inv_cplx,size(ao_ortho_cano_coef_inv_cplx,1),&
(0.d0,0.d0), A, size(A,1))
deallocate(T)

8
src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f
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@ -23,7 +23,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integrals, (mo_num,m
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num,mo_num)]
BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_n_e_ints_cplx, (mo_num,mo_num)]
implicit none
integer :: i1,j1,i,j
complex*16 :: c_i1,c_j1
@ -32,15 +32,15 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
!$OMP SHARED(mo_num,ao_num,ao_ortho_lowdin_coef_complex, &
!$OMP ao_ortho_lowdin_nucl_elec_integrals_complex, ao_integrals_n_e_complex)
!$OMP ao_ortho_lowdin_n_e_ints_cplx, ao_integrals_n_e_complex)
do i = 1, mo_num
do j = 1, mo_num
do i1 = 1,ao_num
c_i1 = ao_ortho_lowdin_coef_complex(i1,i)
do j1 = 1,ao_num
c_j1 = c_i1*dconjg(ao_ortho_lowdin_coef_complex(j1,j))
ao_ortho_lowdin_nucl_elec_integrals_complex(j,i) = &
ao_ortho_lowdin_nucl_elec_integrals_complex(j,i) + &
ao_ortho_lowdin_n_e_ints_cplx(j,i) = &
ao_ortho_lowdin_n_e_ints_cplx(j,i) + &
c_j1 * ao_integrals_n_e_complex(j1,i1)
enddo
enddo

6
src/utils_complex/qp2-pbc-diff.txt
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@ -322,7 +322,7 @@ src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
depends on ao_cart_to_sphe_coef_complex
ao_cart_to_sphe_overlap_complex
similar to real version, but uses ao_overlap_complex instead of ao_overlap
ao_ortho_canonical_coef_inv_complex
ao_ortho_cano_coef_inv_cplx
self-explanatory
ao_ortho_canonical_coef_complex
ao_ortho_canonical_num_complex
@ -413,7 +413,7 @@ src/mo_basis/mos_complex.irp.f
might cause confusion having both of these?
maybe should add _noconjg to name of _transp so it's clear that it's just the transpose, and not the adjoint
subroutine ao_to_mo_complex
subroutine ao_ortho_cano_to_ao_complex
subroutine ao_ortho_cano_to_ao_cplx
src/mo_basis/utils.irp.f
not modified:
@ -448,7 +448,7 @@ src/mo_guess/mo_ortho_lowdin_complex.irp.f
src/mo_guess/pot_mo_ortho_canonical_ints.irp.f
[complex*16, ao_ortho_canonical_nucl_elec_integrals_complex, (mo_num,mo_num)]
src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f
[complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num,mo_num)]
[complex*16, ao_ortho_lowdin_n_e_ints_cplx, (mo_num,mo_num)]
#######################