From d19aee172cae70c1226bbe6b2ff62b731c8186e2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 5 Mar 2020 09:00:14 +0100 Subject: [PATCH] Renamed variables with too long names --- REPLACE | 6 ++++ ...ho_canonical.irp.f => ao_ortho_cano.irp.f} | 4 +-- ...complex.irp.f => ao_ortho_cano_cplx.irp.f} | 4 +-- src/determinants/single_excitations.irp.f | 34 +++++++++---------- src/mo_basis/mos.irp.f | 6 ++-- src/mo_basis/mos_complex.irp.f | 8 ++--- src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f | 8 ++--- src/utils_complex/qp2-pbc-diff.txt | 6 ++-- 8 files changed, 41 insertions(+), 35 deletions(-) rename src/ao_one_e_ints/{ao_ortho_canonical.irp.f => ao_ortho_cano.irp.f} (96%) rename src/ao_one_e_ints/{ao_ortho_canonical_complex.irp.f => ao_ortho_cano_cplx.irp.f} (95%) diff --git a/REPLACE b/REPLACE index 89a62125..f59c99b3 100755 --- a/REPLACE +++ b/REPLACE @@ -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 diff --git a/src/ao_one_e_ints/ao_ortho_canonical.irp.f b/src/ao_one_e_ints/ao_ortho_cano.irp.f similarity index 96% rename from src/ao_one_e_ints/ao_ortho_canonical.irp.f rename to src/ao_one_e_ints/ao_ortho_cano.irp.f index 21deed41..6d35f2cd 100644 --- a/src/ao_one_e_ints/ao_ortho_canonical.irp.f +++ b/src/ao_one_e_ints/ao_ortho_cano.irp.f @@ -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)] diff --git a/src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f b/src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f similarity index 95% rename from src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f rename to src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f index 1ff6cba8..c84fe6a7 100644 --- a/src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f +++ b/src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f @@ -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)] diff --git a/src/determinants/single_excitations.irp.f b/src/determinants/single_excitations.irp.f index 65c8ac7f..eb56f19e 100644 --- a/src/determinants/single_excitations.irp.f +++ b/src/determinants/single_excitations.irp.f @@ -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) diff --git a/src/mo_basis/mos.irp.f b/src/mo_basis/mos.irp.f index 50ae3952..d8ff9cde 100644 --- a/src/mo_basis/mos.irp.f +++ b/src/mo_basis/mos.irp.f @@ -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) diff --git a/src/mo_basis/mos_complex.irp.f b/src/mo_basis/mos_complex.irp.f index e8c543ec..a4f3f9ed 100644 --- a/src/mo_basis/mos_complex.irp.f +++ b/src/mo_basis/mos_complex.irp.f @@ -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) diff --git a/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f b/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f index 7ec94296..3196c1ad 100644 --- a/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f +++ b/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f @@ -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 diff --git a/src/utils_complex/qp2-pbc-diff.txt b/src/utils_complex/qp2-pbc-diff.txt index 6d0c5a0a..06fe21ed 100644 --- a/src/utils_complex/qp2-pbc-diff.txt +++ b/src/utils_complex/qp2-pbc-diff.txt @@ -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)] #######################