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cas_ful -> cas_full
This commit is contained in:
parent
bcdc172aec
commit
d4d4393956
@ -154,8 +154,8 @@ let input_ezfio = "
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* N_int_number : int
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* N_int_number : int
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determinants_n_int
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determinants_n_int
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1 : 30
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1 : 128
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N_int > 30
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N_int > 128
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* Det_number : int
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* Det_number : int
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determinants_n_det
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determinants_n_det
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@ -12,7 +12,7 @@ This basis set correction relies mainy on :
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When HF is a qualitative representation of the electron pairs (i.e. weakly correlated systems), such an approach for \mu(r) is OK.
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When HF is a qualitative representation of the electron pairs (i.e. weakly correlated systems), such an approach for \mu(r) is OK.
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See for instance JPCL, 10, 2931-2937 (2019) for typical flavours of the results.
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See for instance JPCL, 10, 2931-2937 (2019) for typical flavours of the results.
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Thanks to the trivial nature of such a two-body rdm, the equation (22) of J. Chem. Phys. 149, 194301 (2018) can be rewritten in a very efficient way, and therefore the limiting factor of such an approach is the AO->MO four-index transformation of the two-electron integrals.
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Thanks to the trivial nature of such a two-body rdm, the equation (22) of J. Chem. Phys. 149, 194301 (2018) can be rewritten in a very efficient way, and therefore the limiting factor of such an approach is the AO->MO four-index transformation of the two-electron integrals.
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b) "mu_of_r_potential = cas_ful" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder).
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b) "mu_of_r_potential = cas_full" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder).
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If the CAS is properly chosen (i.e. the CAS-like wave function qualitatively represents the wave function of the systems), then such an approach is OK for \mu(r) even in the case of strong correlation.
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If the CAS is properly chosen (i.e. the CAS-like wave function qualitatively represents the wave function of the systems), then such an approach is OK for \mu(r) even in the case of strong correlation.
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+) The use of DFT correlation functionals with multi-determinant reference (Ecmd). These functionals are originally defined in the RS-DFT framework (see for instance Theor. Chem. Acc.114, 305(2005)) and design to capture short-range correlation effects. A important quantity arising in the Ecmd is the exact on-top pair density of the system, and the main differences of approximated Ecmd relies on different approximations for the exact on-top pair density.
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+) The use of DFT correlation functionals with multi-determinant reference (Ecmd). These functionals are originally defined in the RS-DFT framework (see for instance Theor. Chem. Acc.114, 305(2005)) and design to capture short-range correlation effects. A important quantity arising in the Ecmd is the exact on-top pair density of the system, and the main differences of approximated Ecmd relies on different approximations for the exact on-top pair density.
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@ -39,7 +39,7 @@
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grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
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grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
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grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
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grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
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if(mu_of_r_potential == "cas_ful")then
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if(mu_of_r_potential == "cas_full")then
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! You take the on-top of the CAS wave function which is computed with mu(r)
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! You take the on-top of the CAS wave function which is computed with mu(r)
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on_top = on_top_cas_mu_r(ipoint,istate)
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on_top = on_top_cas_mu_r(ipoint,istate)
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else
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else
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@ -101,7 +101,7 @@
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grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
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grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
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grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
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grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
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if(mu_of_r_potential == "cas_ful")then
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if(mu_of_r_potential == "cas_full")then
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! You take the on-top of the CAS wave function which is computed with mu(r)
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! You take the on-top of the CAS wave function which is computed with mu(r)
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on_top = on_top_cas_mu_r(ipoint,istate)
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on_top = on_top_cas_mu_r(ipoint,istate)
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else
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else
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@ -163,7 +163,7 @@
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grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
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grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
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grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
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grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
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if(mu_of_r_potential == "cas_ful")then
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if(mu_of_r_potential == "cas_full")then
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! You take the on-top of the CAS wave function which is computed with mu(r)
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! You take the on-top of the CAS wave function which is computed with mu(r)
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on_top = on_top_cas_mu_r(ipoint,istate)
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on_top = on_top_cas_mu_r(ipoint,istate)
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else
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else
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@ -4,7 +4,7 @@ subroutine print_basis_correction
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provide mu_average_prov
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provide mu_average_prov
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if(mu_of_r_potential.EQ."hf")then
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if(mu_of_r_potential.EQ."hf")then
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provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
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provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
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else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
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else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated")then
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provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
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provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
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provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
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provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
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endif
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endif
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@ -38,7 +38,7 @@ subroutine print_basis_correction
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
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enddo
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enddo
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else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
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else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
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print*, ''
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print*, ''
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print*,'Using a CAS-like two-body density to define mu(r)'
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print*,'Using a CAS-like two-body density to define mu(r)'
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print*,'This assumes that the CAS is a qualitative representation of the wave function '
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print*,'This assumes that the CAS is a qualitative representation of the wave function '
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@ -142,6 +142,7 @@ def write_ezfio(trexio_filename, filename):
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try:
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try:
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basis_type = trexio.read_basis_type(trexio_file)
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basis_type = trexio.read_basis_type(trexio_file)
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print ("BASIS TYPE: ", basis_type.lower())
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if basis_type.lower() in ["gaussian", "slater"]:
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if basis_type.lower() in ["gaussian", "slater"]:
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shell_num = trexio.read_basis_shell_num(trexio_file)
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shell_num = trexio.read_basis_shell_num(trexio_file)
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prim_num = trexio.read_basis_prim_num(trexio_file)
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prim_num = trexio.read_basis_prim_num(trexio_file)
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@ -174,7 +174,6 @@ END_PROVIDER
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allocate (X(cholesky_ao_num))
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allocate (X(cholesky_ao_num))
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! X(j) = \sum_{mn} SCF_density_matrix_ao(m,n) * cholesky_ao(m,n,j)
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! X(j) = \sum_{mn} SCF_density_matrix_ao(m,n) * cholesky_ao(m,n,j)
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call dgemm('T','N',cholesky_ao_num,1,ao_num*ao_num,1.d0, &
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call dgemm('T','N',cholesky_ao_num,1,ao_num*ao_num,1.d0, &
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cholesky_ao, ao_num*ao_num, &
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cholesky_ao, ao_num*ao_num, &
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@ -31,37 +31,144 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ]
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PROVIDE mo_class
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PROVIDE mo_class
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real :: map_mb
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mo_two_e_integrals_erf_in_map = .True.
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mo_two_e_integrals_erf_in_map = .True.
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if (read_mo_two_e_integrals_erf) then
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if (read_mo_two_e_integrals_erf) then
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print*,'Reading the MO integrals_erf'
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print*,'Reading the MO integrals_erf'
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call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
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call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
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print*, 'MO integrals_erf provided'
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print*, 'MO integrals_erf provided'
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return
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return
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else
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PROVIDE ao_two_e_integrals_erf_in_map
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endif
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endif
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! call four_index_transform_block(ao_integrals_erf_map,mo_integrals_erf_map, &
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PROVIDE ao_two_e_integrals_erf_in_map
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! mo_coef, size(mo_coef,1), &
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! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
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! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
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call add_integrals_to_map_erf(full_ijkl_bitmask_4)
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integer*8 :: get_mo_erf_map_size, mo_erf_map_size
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mo_erf_map_size = get_mo_erf_map_size()
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! print*,'Molecular integrals ERF provided:'
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print *, ''
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! print*,' Size of MO ERF map ', map_mb(mo_integrals_erf_map) ,'MB'
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print *, 'AO -> MO ERF integrals transformation'
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! print*,' Number of MO ERF integrals: ', mo_erf_map_size
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print *, '-------------------------------------'
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if (write_mo_two_e_integrals_erf) then
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print *, ''
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
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call four_idx_dgemm_erf
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else
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call add_integrals_to_map_erf(full_ijkl_bitmask_4)
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endif
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call wall_time(wall_2)
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call cpu_time(cpu_2)
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integer*8 :: get_mo_erf_map_size, mo_erf_map_size
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mo_erf_map_size = get_mo_erf_map_size()
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double precision, external :: map_mb
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print*,'Molecular integrals provided:'
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print*,' Size of MO map ', map_mb(mo_integrals_erf_map) ,'MB'
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print*,' Number of MO integrals: ', mo_erf_map_size
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print*,' cpu time :',cpu_2 - cpu_1, 's'
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print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
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if (write_mo_two_e_integrals_erf.and.mpi_master) then
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call ezfio_set_work_empty(.False.)
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
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call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf("Read")
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call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf('Read')
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endif
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endif
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END_PROVIDER
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END_PROVIDER
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subroutine four_idx_dgemm_erf
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implicit none
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integer :: p,q,r,s,i,j,k,l
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double precision, allocatable :: a1(:,:,:,:)
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double precision, allocatable :: a2(:,:,:,:)
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if (ao_num > 1289) then
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print *, irp_here, ': Integer overflow in ao_num**3'
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endif
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allocate (a1(ao_num,ao_num,ao_num,ao_num))
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print *, 'Getting AOs'
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,r,s)
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do s=1,ao_num
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do r=1,ao_num
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do q=1,ao_num
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call get_ao_two_e_integrals_erf(q,r,s,ao_num,a1(1,q,r,s))
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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print *, '1st transformation'
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! 1st transformation
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allocate (a2(ao_num,ao_num,ao_num,mo_num))
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call dgemm('T','N', (ao_num*ao_num*ao_num), mo_num, ao_num, 1.d0, a1, ao_num, mo_coef, ao_num, 0.d0, a2, (ao_num*ao_num*ao_num))
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! 2nd transformation
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print *, '2nd transformation'
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deallocate (a1)
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allocate (a1(ao_num,ao_num,mo_num,mo_num))
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call dgemm('T','N', (ao_num*ao_num*mo_num), mo_num, ao_num, 1.d0, a2, ao_num, mo_coef, ao_num, 0.d0, a1, (ao_num*ao_num*mo_num))
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! 3rd transformation
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print *, '3rd transformation'
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deallocate (a2)
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allocate (a2(ao_num,mo_num,mo_num,mo_num))
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call dgemm('T','N', (ao_num*mo_num*mo_num), mo_num, ao_num, 1.d0, a1, ao_num, mo_coef, ao_num, 0.d0, a2, (ao_num*mo_num*mo_num))
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! 4th transformation
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print *, '4th transformation'
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deallocate (a1)
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allocate (a1(mo_num,mo_num,mo_num,mo_num))
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call dgemm('T','N', (mo_num*mo_num*mo_num), mo_num, ao_num, 1.d0, a2, ao_num, mo_coef, ao_num, 0.d0, a1, (mo_num*mo_num*mo_num))
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deallocate (a2)
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integer :: n_integrals, size_buffer
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integer(key_kind) , allocatable :: buffer_i(:)
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real(integral_kind), allocatable :: buffer_value(:)
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size_buffer = min(ao_num*ao_num*ao_num,16000000)
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,buffer_value,buffer_i,n_integrals)
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allocate ( buffer_i(size_buffer), buffer_value(size_buffer) )
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n_integrals = 0
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!$OMP DO
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do l=1,mo_num
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do k=1,mo_num
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do j=1,l
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do i=1,k
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if (abs(a1(i,j,k,l)) < mo_integrals_threshold) then
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cycle
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endif
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n_integrals += 1
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buffer_value(n_integrals) = a1(i,j,k,l)
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!DIR$ FORCEINLINE
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call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
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if (n_integrals == size_buffer) then
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call map_append(mo_integrals_erf_map, buffer_i, buffer_value, n_integrals)
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n_integrals = 0
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endif
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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call map_append(mo_integrals_erf_map, buffer_i, buffer_value, n_integrals)
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deallocate(buffer_i, buffer_value)
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!$OMP END PARALLEL
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deallocate (a1)
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call map_sort(mo_integrals_erf_map)
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call map_unique(mo_integrals_erf_map)
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end subroutine
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BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_from_ao, (mo_num,mo_num) ]
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BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_from_ao, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange_from_ao, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange_from_ao, (mo_num,mo_num) ]
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@ -6,7 +6,7 @@ size: (becke_numerical_grid.n_points_final_grid,determinants.n_states)
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[mu_of_r_potential]
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[mu_of_r_potential]
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type: character*(32)
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type: character*(32)
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doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated | pure_act]
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doc: type of potential for the mu(r) interaction: can be [ hf| cas_full | cas_truncated | pure_act]
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interface: ezfio, provider, ocaml
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interface: ezfio, provider, ocaml
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default: hf
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default: hf
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||||||
|
@ -26,7 +26,7 @@
|
|||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
if(mu_of_r_potential.EQ."hf")then
|
if(mu_of_r_potential.EQ."hf")then
|
||||||
mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint)
|
mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint)
|
||||||
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
|
else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
|
||||||
mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate)
|
mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate)
|
||||||
else
|
else
|
||||||
print*,'you requested the following mu_of_r_potential'
|
print*,'you requested the following mu_of_r_potential'
|
||||||
|
@ -9,7 +9,7 @@ program projected_operators
|
|||||||
! orbitals coming from core
|
! orbitals coming from core
|
||||||
no_core_density = .True.
|
no_core_density = .True.
|
||||||
touch no_core_density
|
touch no_core_density
|
||||||
mu_of_r_potential = "cas_ful"
|
mu_of_r_potential = "cas_full"
|
||||||
touch mu_of_r_potential
|
touch mu_of_r_potential
|
||||||
print*,'Using Valence Only functions'
|
print*,'Using Valence Only functions'
|
||||||
! call test_f_HF_valence_ab
|
! call test_f_HF_valence_ab
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
!
|
!
|
||||||
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi_{istate}>
|
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi_{istate}>
|
||||||
!
|
!
|
||||||
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
|
! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active
|
||||||
!
|
!
|
||||||
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * N_{\beta} * 2
|
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * N_{\beta} * 2
|
||||||
!
|
!
|
||||||
@ -149,7 +149,7 @@
|
|||||||
!
|
!
|
||||||
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,alpha} a_{l,alpha} a_{k,alpha} |Psi_{istate}>
|
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,alpha} a_{l,alpha} a_{k,alpha} |Psi_{istate}>
|
||||||
!
|
!
|
||||||
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
|
! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active
|
||||||
!
|
!
|
||||||
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1)
|
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1)
|
||||||
!
|
!
|
||||||
@ -262,7 +262,7 @@
|
|||||||
!
|
!
|
||||||
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,beta} a^{\dagger}_{j,beta} a_{l,beta} a_{k,beta} |Psi_{istate}>
|
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,beta} a^{\dagger}_{j,beta} a_{l,beta} a_{k,beta} |Psi_{istate}>
|
||||||
!
|
!
|
||||||
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
|
! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active
|
||||||
!
|
!
|
||||||
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1)
|
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1)
|
||||||
!
|
!
|
||||||
@ -376,7 +376,7 @@
|
|||||||
! = \sum_{istate} w(istate) * \sum_{sigma,sigma'} <Psi_{istate}| a^{\dagger}_{i,sigma} a^{\dagger'}_{j,sigma} a_{l,sigma'} a_{k,sigma} |Psi_{istate}>
|
! = \sum_{istate} w(istate) * \sum_{sigma,sigma'} <Psi_{istate}| a^{\dagger}_{i,sigma} a^{\dagger'}_{j,sigma} a_{l,sigma'} a_{k,sigma} |Psi_{istate}>
|
||||||
!
|
!
|
||||||
!
|
!
|
||||||
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
|
! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active
|
||||||
!
|
!
|
||||||
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)
|
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)
|
||||||
!
|
!
|
||||||
@ -619,3 +619,4 @@
|
|||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
integer, parameter :: max_dim = 511
|
integer, parameter :: max_dim = 511
|
||||||
integer, parameter :: SIMD_vector = 32
|
integer, parameter :: SIMD_vector = 32
|
||||||
integer, parameter :: N_int_max = 32
|
integer, parameter :: N_int_max = 128
|
||||||
|
|
||||||
double precision, parameter :: pi = dacos(-1.d0)
|
double precision, parameter :: pi = dacos(-1.d0)
|
||||||
double precision, parameter :: inv_pi = 1.d0/dacos(-1.d0)
|
double precision, parameter :: inv_pi = 1.d0/dacos(-1.d0)
|
||||||
|
Loading…
Reference in New Issue
Block a user