mirror of
https://github.com/QuantumPackage/qp2.git
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merge master (#35)
* Updated research.bib * added no core densities * Force sexplib version 0.11.0
This commit is contained in:
Anthony Scemama
Thomas Applencourt
parent
98f46b3cee
commit
c23b99da6a
2
configure
vendored
2
configure
vendored
@ -60,7 +60,7 @@ function execute () {
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}
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PACKAGES=""
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OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
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OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib.v0.11.0 ppx_sexp_conv ppx_deriving getopt"
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while true ; do
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case "$1" in
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@ -19,21 +19,23 @@ Programs}},
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url = {https://arxiv.org/abs/1812.06902}
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}
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@article{Loos2019Jan,
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%%%% PUBLISHED PAPERS
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@article{Loos2019Mar,
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author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
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title = {{Reference Energies for Double Excitations}},
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journal = {J. Chem. Theory Comput.},
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volume = {15},
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number = {3},
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pages = {1939--1956},
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year = {2019},
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month = {Jan},
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month = {Mar},
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.8b01205}
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}
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%%%% PUBLISHED PAPERS
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@article{PinedaFlores2019Feb,
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author = {Pineda Flores, Sergio and Neuscamman, Eric},
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title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}},
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38
ocaml/.gitignore
vendored
38
ocaml/.gitignore
vendored
@ -1,38 +0,0 @@
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_build
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element_create_db
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element_create_db.byte
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ezfio.ml
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.gitignore
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Git.ml
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Input_ao_one_e_ints.ml
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Input_ao_two_e_erf_ints.ml
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Input_ao_two_e_ints.ml
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Input_auto_generated.ml
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Input_becke_numerical_grid.ml
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Input_champ.ml
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Input_davidson.ml
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Input_density_for_dft.ml
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Input_determinants.ml
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Input_dft_keywords.ml
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Input_dressing.ml
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Input_mo_one_e_ints.ml
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Input_mo_two_e_erf_ints.ml
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Input_mo_two_e_ints.ml
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Input_nuclei.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_scf_utils.ml
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Input_variance.ml
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qp_create_ezfio
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qp_create_ezfio.native
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qp_edit
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qp_edit.ml
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qp_edit.native
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qp_print_basis
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qp_print_basis.native
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qp_run
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qp_run.native
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qp_set_mo_class
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qp_set_mo_class.native
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qptypes_generator.byte
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Qptypes.ml
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@ -21,8 +21,9 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
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endif
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if(no_core_density .EQ. "no_core_dm")then
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integer :: i,j
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do i = 1, n_core_orb
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integer :: ii,i,j
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do ii = 1, n_core_orb
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i = list_core(ii)
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do j = 1, mo_num
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one_e_dm_mo_alpha_for_dft(j,i,:) = 0.d0
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one_e_dm_mo_alpha_for_dft(i,j,:) = 0.d0
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@ -55,8 +56,9 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
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endif
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if(no_core_density .EQ. "no_core_dm")then
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integer :: i,j
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do i = 1, n_core_orb
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integer :: ii,i,j
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do ii = 1, n_core_orb
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i = list_core(ii)
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do j = 1, mo_num
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one_e_dm_mo_beta_for_dft(j,i,:) = 0.d0
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one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0
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@ -119,3 +121,65 @@ END_PROVIDER
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one_body_dm_mo_beta_one_det(i,i, 1:N_states) = 1.d0
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft_no_core, (mo_num,mo_num, N_states)]
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implicit none
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BEGIN_DOC
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! density matrix for alpha electrons in the MO basis without the core orbitals
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END_DOC
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one_e_dm_mo_alpha_for_dft_no_core = one_e_dm_mo_alpha_for_dft
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integer :: ii,i,j
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do ii = 1, n_core_orb
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i = list_core(ii)
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do j = 1, mo_num
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one_e_dm_mo_alpha_for_dft_no_core(j,i,:) = 0.d0
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one_e_dm_mo_alpha_for_dft_no_core(i,j,:) = 0.d0
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft_no_core, (mo_num,mo_num, N_states)]
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implicit none
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BEGIN_DOC
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! density matrix for beta electrons in the MO basis without the core orbitals
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END_DOC
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one_e_dm_mo_beta_for_dft_no_core = one_e_dm_mo_beta_for_dft
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integer :: ii,i,j
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do ii = 1, n_core_orb
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i = list_core(ii)
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do j = 1, mo_num
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one_e_dm_mo_beta_for_dft_no_core(j,i,:) = 0.d0
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one_e_dm_mo_beta_for_dft_no_core(i,j,:) = 0.d0
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft_no_core, (ao_num,ao_num,N_states) ]
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&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft_no_core, (ao_num,ao_num,N_states) ]
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BEGIN_DOC
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! one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core
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END_DOC
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implicit none
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integer :: istate
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double precision :: mo_alpha,mo_beta
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one_e_dm_alpha_ao_for_dft_no_core = 0.d0
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one_e_dm_beta_ao_for_dft_no_core = 0.d0
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do istate = 1, N_states
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call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft_no_core(1,1,istate), &
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size(one_e_dm_mo_alpha_for_dft_no_core,1), &
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one_e_dm_alpha_ao_for_dft_no_core(1,1,istate), &
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size(one_e_dm_alpha_ao_for_dft_no_core,1) )
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call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft_no_core(1,1,istate), &
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size(one_e_dm_mo_beta_for_dft_no_core,1), &
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one_e_dm_beta_ao_for_dft_no_core(1,1,istate), &
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size(one_e_dm_beta_ao_for_dft_no_core,1) )
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enddo
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END_PROVIDER
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@ -109,6 +109,90 @@ end
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grad_dm_b *= 2.d0
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end
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subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
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implicit none
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BEGIN_DOC
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! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
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! output : dm_a = alpha density evaluated at r(3) without the core orbitals
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! output : dm_b = beta density evaluated at r(3) without the core orbitals
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
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integer :: istate
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double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
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call give_all_aos_at_r(r,aos_array)
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do istate = 1, N_states
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aos_array_bis = aos_array
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! alpha density
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call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
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dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! beta density
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aos_array_bis = aos_array
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call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
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dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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enddo
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end
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subroutine dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
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implicit none
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BEGIN_DOC
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! input:
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!
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! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
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!
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! output:
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!
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! * dm_a = alpha density evaluated at r without the core orbitals
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! * dm_b = beta density evaluated at r without the core orbitals
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! * aos_array(i) = ao(i) evaluated at r without the core orbitals
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! * grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
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! * grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
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! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
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!
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
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double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
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double precision, intent(out) :: grad_aos_array(3,ao_num)
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integer :: i,j,istate
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double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
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double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
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call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
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do i = 1, ao_num
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do j = 1, 3
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aos_grad_array(i,j) = grad_aos_array(j,i)
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enddo
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enddo
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do istate = 1, N_states
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! alpha density
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! aos_array_bis = \rho_ao * aos_array
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),size(one_e_dm_alpha_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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! beta density
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call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),size(one_e_dm_beta_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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enddo
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grad_dm_a *= 2.d0
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grad_dm_b *= 2.d0
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end
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BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
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&BEGIN_PROVIDER [double precision, one_e_dm_beta_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
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implicit none
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@ -209,3 +293,44 @@ END_PROVIDER
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_no_core_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, one_e_dm_no_core_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
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BEGIN_DOC
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! one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) without core orbitals
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! one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) without core orbitals
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! one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) without core orbitals
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! one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals
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! where r_i is the ith point of the grid and istate is the state number
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END_DOC
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implicit none
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integer :: i,j,k,l,m,istate
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double precision :: contrib
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double precision :: r(3)
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double precision, allocatable :: aos_array(:),grad_aos_array(:,:)
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double precision, allocatable :: dm_a(:),dm_b(:), dm_a_grad(:,:), dm_b_grad(:,:)
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allocate(dm_a(N_states),dm_b(N_states), dm_a_grad(3,N_states), dm_b_grad(3,N_states))
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allocate(aos_array(ao_num),grad_aos_array(3,ao_num))
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do istate = 1, N_states
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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!!!! Works also with the ao basis
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call dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
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one_e_dm_no_core_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate)
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one_e_dm_no_core_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate)
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one_e_dm_no_core_and_grad_alpha_in_r(3,i,istate) = dm_a_grad(3,istate)
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one_e_dm_no_core_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
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one_e_dm_no_core_and_grad_beta_in_r(1,i,istate) = dm_b_grad(1,istate)
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one_e_dm_no_core_and_grad_beta_in_r(2,i,istate) = dm_b_grad(2,istate)
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one_e_dm_no_core_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
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one_e_dm_no_core_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
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enddo
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enddo
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END_PROVIDER
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