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https://github.com/QuantumPackage/qp2.git
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TC-SCF CLEANED
This commit is contained in:
Abdallah Ammar
parent
c50018e8bd
commit
d43d960b1a
@ -322,6 +322,12 @@ END_PROVIDER
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BEGIN_PROVIDER [double precision, noL_0e]
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BEGIN_DOC
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!
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! < Phi_left | L | Phi_right >
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!
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END_DOC
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implicit none
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integer :: i, j, k, ipoint
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double precision :: t0, t1
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@ -330,7 +336,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
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double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
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double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
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call wall_time(t0)
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print*, " Providing noL_0e ..."
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@ -43,7 +43,7 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
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! track & sort the real eigenvalues
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n_good = 0
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thr = Im_thresh_tcscf
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thr = Im_thresh_tc
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do i = 1, n
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if(dabs(WI(i)) .lt. thr) then
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n_good += 1
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@ -5,3 +5,4 @@ bi_ortho_mos
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tc_keywords
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non_hermit_dav
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dav_general_mat
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tc_scf
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@ -24,44 +24,12 @@ program test_tc_fock
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!call routine_2
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! call routine_3()
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! call test_3e
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call routine_tot
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end
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! ---
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subroutine test_3e
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implicit none
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double precision :: integral_aaa,integral_aab,integral_abb,integral_bbb,accu
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double precision :: hmono, htwoe, hthree, htot
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call htilde_mu_mat_bi_ortho_slow(ref_bitmask, ref_bitmask, N_int, hmono, htwoe, hthree, htot)
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print*,'hmono = ',hmono
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print*,'htwoe = ',htwoe
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print*,'hthree= ',hthree
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print*,'htot = ',htot
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print*,''
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print*,''
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print*,'TC_one= ',tc_hf_one_e_energy
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print*,'TC_two= ',TC_HF_two_e_energy
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print*,'TC_3e = ',diag_three_elem_hf
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print*,'TC_tot= ',TC_HF_energy
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print*,''
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print*,''
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call give_aaa_contrib(integral_aaa)
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print*,'integral_aaa = ',integral_aaa
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call give_aab_contrib(integral_aab)
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print*,'integral_aab = ',integral_aab
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call give_abb_contrib(integral_abb)
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print*,'integral_abb = ',integral_abb
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call give_bbb_contrib(integral_bbb)
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print*,'integral_bbb = ',integral_bbb
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accu = integral_aaa + integral_aab + integral_abb + integral_bbb
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print*,'accu = ',accu
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print*,'delta = ',hthree - accu
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end
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subroutine routine_3()
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use bitmasks ! you need to include the bitmasks_module.f90 features
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@ -86,7 +54,6 @@ subroutine routine_3()
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do i = 1, elec_num_tab(s1)
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do a = elec_num_tab(s1)+1, mo_num ! virtual
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det_i = ref_bitmask
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call do_single_excitation(det_i, i, a, s1, i_ok)
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if(i_ok == -1) then
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@ -100,30 +100,12 @@ doc: If |true|, the states are re-ordered to match the input states
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default: False
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interface: ezfio,provider,ocaml
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[bi_ortho]
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type: logical
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doc: If |true|, the MO basis is assumed to be bi-orthonormal
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interface: ezfio,provider,ocaml
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default: True
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[symetric_fock_tc]
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type: logical
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doc: If |true|, using F+F^t as Fock TC
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interface: ezfio,provider,ocaml
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default: False
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[thresh_tcscf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy.
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interface: ezfio,provider,ocaml
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default: 1.e-8
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[n_it_tcscf_max]
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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interface: ezfio,provider,ocaml
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default: 50
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[selection_tc]
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type: integer
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doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative
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@ -160,30 +142,6 @@ doc: If |true|, maximize the overlap between orthogonalized left- and right eige
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interface: ezfio,provider,ocaml
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default: False
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[max_dim_diis_tcscf]
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type: integer
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doc: Maximum size of the DIIS extrapolation procedure
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interface: ezfio,provider,ocaml
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default: 15
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[level_shift_tcscf]
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type: Positive_float
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doc: Energy shift on the virtual MOs to improve TCSCF convergence
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interface: ezfio,provider,ocaml
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default: 0.
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[tcscf_algorithm]
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type: character*(32)
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doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
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interface: ezfio,provider,ocaml
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default: DIIS
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[im_thresh_tcscf]
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type: Threshold
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doc: Thresholds on the Imag part of energy
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interface: ezfio,provider,ocaml
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default: 1.e-7
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[test_cycle_tc]
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type: logical
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doc: If |true|, the integrals of the three-body jastrow are computed with cycles
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@ -304,3 +262,9 @@ doc: If |true|, more calc but less mem
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interface: ezfio,provider,ocaml
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default: False
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[im_thresh_tc]
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type: Threshold
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doc: Thresholds on the Imag part of TC energy
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interface: ezfio,provider,ocaml
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default: 1.e-7
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@ -1,7 +0,0 @@
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program tc_keywords
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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print *, 'Hello world'
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end
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@ -9,3 +9,33 @@ doc: If |true|, tc-scf has converged
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interface: ezfio,provider,ocaml
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default: False
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[max_dim_diis_tcscf]
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type: integer
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doc: Maximum size of the DIIS extrapolation procedure
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interface: ezfio,provider,ocaml
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default: 15
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[level_shift_tcscf]
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type: Positive_float
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doc: Energy shift on the virtual MOs to improve TCSCF convergence
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interface: ezfio,provider,ocaml
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default: 0.
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[thresh_tcscf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy.
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interface: ezfio,provider,ocaml
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default: 1.e-8
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[n_it_tcscf_max]
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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interface: ezfio,provider,ocaml
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default: 50
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[tc_Brillouin_Right]
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type: logical
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doc: If |true|, impose only right-Brillouin condition
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interface: ezfio,provider,ocaml
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default: False
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@ -1,107 +0,0 @@
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! ---
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BEGIN_PROVIDER [ double precision, good_hermit_tc_fock_mat, (mo_num, mo_num)]
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BEGIN_DOC
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! good_hermit_tc_fock_mat = Hermitian Upper triangular Fock matrix
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!
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! The converged eigenvectors of such matrix yield to orthonormal vectors satisfying the left Brillouin theorem
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END_DOC
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implicit none
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integer :: i, j
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good_hermit_tc_fock_mat = Fock_matrix_tc_mo_tot
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do j = 1, mo_num
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do i = 1, j-1
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good_hermit_tc_fock_mat(i,j) = Fock_matrix_tc_mo_tot(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, hermit_average_tc_fock_mat, (mo_num, mo_num)]
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BEGIN_DOC
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! hermit_average_tc_fock_mat = (F + F^\dagger)/2
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END_DOC
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implicit none
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integer :: i, j
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hermit_average_tc_fock_mat = Fock_matrix_tc_mo_tot
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do j = 1, mo_num
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do i = 1, mo_num
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hermit_average_tc_fock_mat(i,j) = 0.5d0 * (Fock_matrix_tc_mo_tot(j,i) + Fock_matrix_tc_mo_tot(i,j))
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, grad_hermit]
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implicit none
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BEGIN_DOC
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! square of gradient of the energy
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END_DOC
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if(symetric_fock_tc)then
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grad_hermit = grad_hermit_average_tc_fock_mat
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else
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grad_hermit = grad_good_hermit_tc_fock_mat
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, grad_good_hermit_tc_fock_mat]
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implicit none
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BEGIN_DOC
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! grad_good_hermit_tc_fock_mat = norm of gradients of the upper triangular TC fock
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END_DOC
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integer :: i, j
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grad_good_hermit_tc_fock_mat = 0.d0
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do i = 1, elec_alpha_num
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do j = elec_alpha_num+1, mo_num
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grad_good_hermit_tc_fock_mat += dabs(good_hermit_tc_fock_mat(i,j))
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, grad_hermit_average_tc_fock_mat]
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implicit none
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BEGIN_DOC
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! grad_hermit_average_tc_fock_mat = norm of gradients of the upper triangular TC fock
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END_DOC
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integer :: i, j
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grad_hermit_average_tc_fock_mat = 0.d0
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do i = 1, elec_alpha_num
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do j = elec_alpha_num+1, mo_num
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grad_hermit_average_tc_fock_mat += dabs(hermit_average_tc_fock_mat(i,j))
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enddo
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enddo
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END_PROVIDER
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! ---
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subroutine save_good_hermit_tc_eigvectors()
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implicit none
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integer :: sign
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character*(64) :: label
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logical :: output
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sign = 1
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label = "Canonical"
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output = .False.
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if(symetric_fock_tc)then
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call mo_as_eigvectors_of_mo_matrix(hermit_average_tc_fock_mat, mo_num, mo_num, label, sign, output)
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else
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call mo_as_eigvectors_of_mo_matrix(good_hermit_tc_fock_mat, mo_num, mo_num, label, sign, output)
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endif
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end subroutine save_good_hermit_tc_eigvectors
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! ---
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@ -110,23 +110,14 @@ BEGIN_PROVIDER [double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num)]
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double precision :: t0, t1, tt0, tt1
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double precision, allocatable :: tmp(:,:)
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if(bi_ortho) then
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE mo_l_coef mo_r_coef
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call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
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, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
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if(three_body_h_tc) then
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PROVIDE fock_3e_mo_a
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Fock_matrix_tc_mo_alpha += fock_3e_mo_a
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endif
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else
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call ao_to_mo( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
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, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
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call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
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, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
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if(three_body_h_tc) then
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PROVIDE fock_3e_mo_a
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Fock_matrix_tc_mo_alpha += fock_3e_mo_a
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endif
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END_PROVIDER
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@ -142,21 +133,12 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
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implicit none
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double precision, allocatable :: tmp(:,:)
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if(bi_ortho) then
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call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
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, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
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if(three_body_h_tc) then
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PROVIDE fock_3e_mo_b
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Fock_matrix_tc_mo_beta += fock_3e_mo_b
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endif
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else
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call ao_to_mo( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
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, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
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call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
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, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
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if(three_body_h_tc) then
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PROVIDE fock_3e_mo_b
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Fock_matrix_tc_mo_beta += fock_3e_mo_b
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endif
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END_PROVIDER
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@ -132,7 +132,7 @@
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enddo
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endif
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if(no_oa_or_av_opt)then
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if(no_oa_or_av_opt) then
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_inact_orb
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@ -153,8 +153,21 @@
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enddo
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endif
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if(.not.bi_ortho .and. three_body_h_tc)then
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Fock_matrix_tc_mo_tot += fock_3_mat
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if(tc_Brillouin_Right) then
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double precision, allocatable :: tmp(:,:)
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allocate(tmp(mo_num,mo_num))
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tmp = Fock_matrix_tc_mo_tot
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do j = 1, mo_num
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do i = 1, j-1
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tmp(i,j) = Fock_matrix_tc_mo_tot(j,i)
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enddo
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enddo
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Fock_matrix_tc_mo_tot = tmp
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deallocate(tmp)
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endif
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END_PROVIDER
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@ -1,771 +0,0 @@
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! ---
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BEGIN_PROVIDER [ double precision, fock_3_mat, (mo_num, mo_num)]
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implicit none
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integer :: i,j
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double precision :: contrib
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fock_3_mat = 0.d0
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if(.not.bi_ortho .and. three_body_h_tc) then
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call give_fock_ia_three_e_total(1, 1, contrib)
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!! !$OMP PARALLEL &
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!! !$OMP DEFAULT (NONE) &
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!! !$OMP PRIVATE (i,j,m,integral) &
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!! !$OMP SHARED (mo_num,three_body_3_index)
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!! !$OMP DO SCHEDULE (guided) COLLAPSE(3)
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do i = 1, mo_num
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do j = 1, mo_num
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call give_fock_ia_three_e_total(j,i,contrib)
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fock_3_mat(j,i) = -contrib
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enddo
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enddo
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!else if(bi_ortho.and.three_body_h_tc) then
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!! !$OMP END DO
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!! !$OMP END PARALLEL
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!! do i = 1, mo_num
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!! do j = 1, i-1
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!! mat_three(j,i) = mat_three(i,j)
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!! enddo
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!! enddo
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endif
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END_PROVIDER
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subroutine give_fock_ia_three_e_total(i,a,contrib)
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implicit none
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BEGIN_DOC
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! contrib is the TOTAL (same spins / opposite spins) contribution from the three body term to the Fock operator
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!
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END_DOC
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integer, intent(in) :: i,a
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double precision, intent(out) :: contrib
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double precision :: int_1, int_2, int_3
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double precision :: mos_i, mos_a, w_ia
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double precision :: mos_ia, weight
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integer :: mm, ipoint,k,l
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int_1 = 0.d0
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int_2 = 0.d0
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int_3 = 0.d0
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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mos_i = mos_in_r_array_transp(ipoint,i)
|
||||
mos_a = mos_in_r_array_transp(ipoint,a)
|
||||
mos_ia = mos_a * mos_i
|
||||
w_ia = x_W_ij_erf_rk(ipoint,mm,i,a)
|
||||
|
||||
int_1 += weight * fock_3_w_kk_sum(ipoint,mm) * (4.d0 * fock_3_rho_beta(ipoint) * w_ia &
|
||||
+ 2.0d0 * mos_ia * fock_3_w_kk_sum(ipoint,mm) &
|
||||
- 2.0d0 * fock_3_w_ki_mos_k(ipoint,mm,i) * mos_a &
|
||||
- 2.0d0 * fock_3_w_ki_mos_k(ipoint,mm,a) * mos_i )
|
||||
int_2 += weight * (-1.d0) * ( 2.0d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * w_ia &
|
||||
+ 2.0d0 * fock_3_rho_beta(ipoint) * fock_3_w_ki_wk_a(ipoint,mm,i,a) &
|
||||
+ 1.0d0 * mos_ia * fock_3_trace_w_tilde(ipoint,mm) )
|
||||
|
||||
int_3 += weight * 1.d0 * (fock_3_w_kl_wla_phi_k(ipoint,mm,i) * mos_a + fock_3_w_kl_wla_phi_k(ipoint,mm,a) * mos_i &
|
||||
+fock_3_w_ki_mos_k(ipoint,mm,i) * fock_3_w_ki_mos_k(ipoint,mm,a) )
|
||||
enddo
|
||||
enddo
|
||||
contrib = int_1 + int_2 + int_3
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, diag_three_elem_hf]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, ipoint, mm
|
||||
double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231
|
||||
double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb
|
||||
double precision, allocatable :: tmp(:)
|
||||
double precision, allocatable :: tmp_L(:,:), tmp_R(:,:)
|
||||
double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
|
||||
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
!print *, ' providing diag_three_elem_hf'
|
||||
|
||||
if(.not. three_body_h_tc) then
|
||||
|
||||
if(noL_standard) then
|
||||
PROVIDE noL_0e
|
||||
diag_three_elem_hf = noL_0e
|
||||
else
|
||||
diag_three_elem_hf = 0.d0
|
||||
endif
|
||||
|
||||
else
|
||||
|
||||
if(.not. bi_ortho) then
|
||||
|
||||
! ---
|
||||
|
||||
one_third = 1.d0/3.d0
|
||||
two_third = 2.d0/3.d0
|
||||
four_third = 4.d0/3.d0
|
||||
diag_three_elem_hf = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do k = 1, elec_beta_num
|
||||
call give_integrals_3_body(k, j, i, j, i, k, exchange_int_231)
|
||||
diag_three_elem_hf += two_third * exchange_int_231
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
contrib = 3.d0 * fock_3_w_kk_sum(ipoint,mm) * fock_3_rho_beta(ipoint) * fock_3_w_kk_sum(ipoint,mm) &
|
||||
- 2.d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * fock_3_w_kk_sum(ipoint,mm) &
|
||||
- 1.d0 * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm)
|
||||
contrib *= four_third
|
||||
contrib += -two_third * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm) &
|
||||
-four_third * fock_3_w_kk_sum(ipoint,mm) * fock_3_w_kl_mo_k_mo_l(ipoint,mm)
|
||||
diag_three_elem_hf += weight * contrib
|
||||
enddo
|
||||
enddo
|
||||
|
||||
diag_three_elem_hf = - diag_three_elem_hf
|
||||
|
||||
! ---
|
||||
|
||||
else
|
||||
|
||||
! ------------
|
||||
! SLOW VERSION
|
||||
! ------------
|
||||
|
||||
!call give_aaa_contrib(integral_aaa)
|
||||
!call give_aab_contrib(integral_aab)
|
||||
!call give_abb_contrib(integral_abb)
|
||||
!call give_bbb_contrib(integral_bbb)
|
||||
!diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb
|
||||
|
||||
! ------------
|
||||
! ------------
|
||||
|
||||
PROVIDE int2_grad1_u12_bimo_t
|
||||
PROVIDE mos_l_in_r_array_transp
|
||||
PROVIDE mos_r_in_r_array_transp
|
||||
|
||||
if(elec_alpha_num .eq. elec_beta_num) then
|
||||
|
||||
allocate(tmp(elec_beta_num))
|
||||
allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
||||
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
|
||||
|
||||
!$OMP DO
|
||||
do j = 1, elec_beta_num
|
||||
|
||||
tmp_L = 0.d0
|
||||
tmp_R = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tmp(j) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||
enddo
|
||||
enddo ! j
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
diag_three_elem_hf = -2.d0 * sum(tmp)
|
||||
|
||||
deallocate(tmp)
|
||||
deallocate(tmp_L, tmp_R)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
|
||||
tmp_O = 0.d0
|
||||
tmp_J = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
||||
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
|
||||
|
||||
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
|
||||
tmp_O_priv = 0.d0
|
||||
tmp_J_priv = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
||||
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
||||
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
tmp_O = tmp_O + tmp_O_priv
|
||||
tmp_J = tmp_J + tmp_J_priv
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_O_priv, tmp_J_priv)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
|
||||
tmp_M = 0.d0
|
||||
tmp_S = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
||||
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
|
||||
|
||||
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
|
||||
tmp_M_priv = 0.d0
|
||||
tmp_S_priv = 0.d0
|
||||
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
|
||||
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
tmp_M = tmp_M + tmp_M_priv
|
||||
tmp_S = tmp_S + tmp_S_priv
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_M_priv, tmp_S_priv)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
allocate(tmp(n_points_final_grid))
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
|
||||
|
||||
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
|
||||
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
|
||||
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
|
||||
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
|
||||
enddo
|
||||
|
||||
diag_three_elem_hf = diag_three_elem_hf -2.d0 * (sum(tmp))
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
else
|
||||
|
||||
allocate(tmp(elec_alpha_num))
|
||||
allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
||||
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
|
||||
|
||||
!$OMP DO
|
||||
do j = 1, elec_beta_num
|
||||
|
||||
tmp_L = 0.d0
|
||||
tmp_R = 0.d0
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_L(ipoint,1) = tmp_L(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,2) = tmp_L(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,3) = tmp_L(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_R(ipoint,1) = tmp_R(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,2) = tmp_R(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,3) = tmp_R(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tmp(j) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||
enddo
|
||||
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||
enddo
|
||||
enddo ! j
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
||||
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
|
||||
|
||||
!$OMP DO
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
|
||||
tmp_L = 0.d0
|
||||
tmp_R = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tmp(j) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp(j) = tmp(j) + 0.5d0 * final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||
enddo
|
||||
enddo ! j
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
diag_three_elem_hf = -2.d0 * sum(tmp)
|
||||
|
||||
deallocate(tmp)
|
||||
deallocate(tmp_L, tmp_R)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
|
||||
tmp_O = 0.d0
|
||||
tmp_J = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
||||
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
|
||||
|
||||
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
|
||||
tmp_O_priv = 0.d0
|
||||
tmp_J_priv = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
||||
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
||||
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP DO
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
||||
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
||||
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
tmp_O = tmp_O + tmp_O_priv
|
||||
tmp_J = tmp_J + tmp_J_priv
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_O_priv, tmp_J_priv)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
|
||||
tmp_M = 0.d0
|
||||
tmp_S = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
||||
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
|
||||
|
||||
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
|
||||
tmp_M_priv = 0.d0
|
||||
tmp_S_priv = 0.d0
|
||||
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
|
||||
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do j = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
|
||||
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
|
||||
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
tmp_M = tmp_M + tmp_M_priv
|
||||
tmp_S = tmp_S + tmp_S_priv
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_M_priv, tmp_S_priv)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
allocate(tmp(n_points_final_grid))
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
|
||||
|
||||
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
|
||||
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
|
||||
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
|
||||
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
|
||||
enddo
|
||||
|
||||
diag_three_elem_hf = diag_three_elem_hf - 2.d0 * (sum(tmp))
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
endif
|
||||
|
||||
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh, (mo_num, mo_num)]
|
||||
implicit none
|
||||
integer :: h,p,i,j
|
||||
double precision :: direct_int, exch_int, exchange_int_231, exchange_int_312
|
||||
double precision :: exchange_int_23, exchange_int_12, exchange_int_13
|
||||
|
||||
fock_3_mat_a_op_sh = 0.d0
|
||||
do h = 1, mo_num
|
||||
do p = 1, mo_num
|
||||
!F_a^{ab}(h,p)
|
||||
do i = 1, elec_beta_num ! beta
|
||||
do j = elec_beta_num+1, elec_alpha_num ! alpha
|
||||
call give_integrals_3_body(h,j,i,p,j,i,direct_int) ! <hji|pji>
|
||||
call give_integrals_3_body(h,j,i,j,p,i,exch_int)
|
||||
fock_3_mat_a_op_sh(h,p) -= direct_int - exch_int
|
||||
enddo
|
||||
enddo
|
||||
!F_a^{aa}(h,p)
|
||||
do i = 1, elec_beta_num ! alpha
|
||||
do j = elec_beta_num+1, elec_alpha_num ! alpha
|
||||
call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
||||
call give_integrals_3_body(h,j,i,i,p,j,exchange_int_231)
|
||||
call give_integrals_3_body(h,j,i,j,i,p,exchange_int_312)
|
||||
call give_integrals_3_body(h,j,i,p,i,j,exchange_int_23)
|
||||
call give_integrals_3_body(h,j,i,i,j,p,exchange_int_12)
|
||||
call give_integrals_3_body(h,j,i,j,p,i,exchange_int_13)
|
||||
fock_3_mat_a_op_sh(h,p) -= ( direct_int + exchange_int_231 + exchange_int_312 &
|
||||
- exchange_int_23 & ! i <-> j
|
||||
- exchange_int_12 & ! p <-> j
|
||||
- exchange_int_13 )! p <-> i
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
! symmetrized
|
||||
! do p = 1, elec_beta_num
|
||||
! do h = elec_alpha_num +1, mo_num
|
||||
! fock_3_mat_a_op_sh(h,p) = fock_3_mat_a_op_sh(p,h)
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
! do h = elec_beta_num+1, elec_alpha_num
|
||||
! do p = elec_alpha_num +1, mo_num
|
||||
! !F_a^{bb}(h,p)
|
||||
! do i = 1, elec_beta_num
|
||||
! do j = i+1, elec_beta_num
|
||||
! call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
||||
! call give_integrals_3_body(h,j,i,p,i,j,exch_int)
|
||||
! fock_3_mat_a_op_sh(h,p) -= direct_int - exch_int
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_mat_b_op_sh, (mo_num, mo_num)]
|
||||
implicit none
|
||||
integer :: h,p,i,j
|
||||
double precision :: direct_int, exch_int
|
||||
fock_3_mat_b_op_sh = 0.d0
|
||||
do h = 1, elec_beta_num
|
||||
do p = elec_alpha_num +1, mo_num
|
||||
!F_b^{aa}(h,p)
|
||||
do i = 1, elec_beta_num
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
||||
call give_integrals_3_body(h,j,i,p,i,j,exch_int)
|
||||
fock_3_mat_b_op_sh(h,p) += direct_int - exch_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!F_b^{ab}(h,p)
|
||||
do i = elec_beta_num+1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
||||
call give_integrals_3_body(h,j,i,j,p,i,exch_int)
|
||||
fock_3_mat_b_op_sh(h,p) += direct_int - exch_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_kk_sum, (n_points_final_grid,3)]
|
||||
implicit none
|
||||
integer :: mm, ipoint,k
|
||||
double precision :: w_kk
|
||||
fock_3_w_kk_sum = 0.d0
|
||||
do k = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
w_kk = x_W_ij_erf_rk(ipoint,mm,k,k)
|
||||
fock_3_w_kk_sum(ipoint,mm) += w_kk
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_ki_mos_k, (n_points_final_grid,3,mo_num)]
|
||||
implicit none
|
||||
integer :: mm, ipoint,k,i
|
||||
double precision :: w_ki, mo_k
|
||||
fock_3_w_ki_mos_k = 0.d0
|
||||
do i = 1, mo_num
|
||||
do k = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
w_ki = x_W_ij_erf_rk(ipoint,mm,k,i)
|
||||
mo_k = mos_in_r_array(k,ipoint)
|
||||
fock_3_w_ki_mos_k(ipoint,mm,i) += w_ki * mo_k
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_kl_w_kl, (n_points_final_grid,3)]
|
||||
implicit none
|
||||
integer :: k,j,ipoint,mm
|
||||
double precision :: w_kj
|
||||
fock_3_w_kl_w_kl = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
do k = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
w_kj = x_W_ij_erf_rk(ipoint,mm,k,j)
|
||||
fock_3_w_kl_w_kl(ipoint,mm) += w_kj * w_kj
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_rho_beta, (n_points_final_grid)]
|
||||
implicit none
|
||||
integer :: ipoint,k
|
||||
fock_3_rho_beta = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do k = 1, elec_beta_num
|
||||
fock_3_rho_beta(ipoint) += mos_in_r_array(k,ipoint) * mos_in_r_array(k,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_kl_mo_k_mo_l, (n_points_final_grid,3)]
|
||||
implicit none
|
||||
integer :: ipoint,k,l,mm
|
||||
double precision :: mos_k, mos_l, w_kl
|
||||
fock_3_w_kl_mo_k_mo_l = 0.d0
|
||||
do k = 1, elec_beta_num
|
||||
do l = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
mos_k = mos_in_r_array_transp(ipoint,k)
|
||||
mos_l = mos_in_r_array_transp(ipoint,l)
|
||||
w_kl = x_W_ij_erf_rk(ipoint,mm,l,k)
|
||||
fock_3_w_kl_mo_k_mo_l(ipoint,mm) += w_kl * mos_k * mos_l
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_ki_wk_a, (n_points_final_grid,3,mo_num, mo_num)]
|
||||
implicit none
|
||||
integer :: ipoint,i,a,k,mm
|
||||
double precision :: w_ki,w_ka
|
||||
fock_3_w_ki_wk_a = 0.d0
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do k = 1, elec_beta_num
|
||||
w_ki = x_W_ij_erf_rk(ipoint,mm,k,i)
|
||||
w_ka = x_W_ij_erf_rk(ipoint,mm,k,a)
|
||||
fock_3_w_ki_wk_a(ipoint,mm,a,i) += w_ki * w_ka
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_trace_w_tilde, (n_points_final_grid,3)]
|
||||
implicit none
|
||||
integer :: ipoint,k,mm
|
||||
fock_3_trace_w_tilde = 0.d0
|
||||
do k = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
fock_3_trace_w_tilde(ipoint,mm) += fock_3_w_ki_wk_a(ipoint,mm,k,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_kl_wla_phi_k, (n_points_final_grid,3,mo_num)]
|
||||
implicit none
|
||||
integer :: ipoint,a,k,mm,l
|
||||
double precision :: w_kl,w_la, mo_k
|
||||
fock_3_w_kl_wla_phi_k = 0.d0
|
||||
do a = 1, mo_num
|
||||
do k = 1, elec_beta_num
|
||||
do l = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
w_kl = x_W_ij_erf_rk(ipoint,mm,l,k)
|
||||
w_la = x_W_ij_erf_rk(ipoint,mm,l,a)
|
||||
mo_k = mos_in_r_array_transp(ipoint,k)
|
||||
fock_3_w_kl_wla_phi_k(ipoint,mm,a) += w_kl * w_la * mo_k
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,391 +0,0 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, tc_scf_dm_in_r, (n_points_final_grid) ]
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
|
||||
tc_scf_dm_in_r = 0.d0
|
||||
do i = 1, n_points_final_grid
|
||||
do j = 1, elec_beta_num
|
||||
tc_scf_dm_in_r(i) += mos_r_in_r_array(j,i) * mos_l_in_r_array(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, w_sum_in_r, (n_points_final_grid, 3)]
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, j, xi
|
||||
|
||||
w_sum_in_r = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
!w_sum_in_r(ipoint,xi) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,j)
|
||||
w_sum_in_r(ipoint,xi) += x_W_ki_bi_ortho_erf_rk_diag(ipoint,xi,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ww_sum_in_r, (n_points_final_grid, 3)]
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, j, xi
|
||||
double precision :: tmp
|
||||
|
||||
ww_sum_in_r = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp = x_W_ki_bi_ortho_erf_rk_diag(ipoint,xi,j)
|
||||
ww_sum_in_r(ipoint,xi) += tmp * tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_r_in_r, (n_points_final_grid, 3, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_r_in_r = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_r_in_r(ipoint,xi,i) += mos_r_in_r_array_transp(ipoint,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_l_in_r, (n_points_final_grid, 3, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_l_in_r = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_l_in_r(ipoint,xi,i) += mos_l_in_r_array_transp(ipoint,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_in_r, (n_points_final_grid, 3)]
|
||||
|
||||
implicit none
|
||||
integer :: j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_in_r = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_in_r(ipoint,xi) += W1_l_in_r(ipoint,xi,j) * mos_r_in_r_array_transp(ipoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_diag_in_r, (n_points_final_grid, 3)]
|
||||
|
||||
implicit none
|
||||
integer :: j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_diag_in_r = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_diag_in_r(ipoint,xi) += mos_r_in_r_array_transp(ipoint,j) * mos_l_in_r_array_transp(ipoint,j) * x_W_ki_bi_ortho_erf_rk_diag(ipoint,xi,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, v_sum_in_r, (n_points_final_grid, 3)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
v_sum_in_r = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
v_sum_in_r(ipoint,xi) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,i,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_W1_r_in_r, (n_points_final_grid, 3, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, m, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_W1_r_in_r = 0.d0
|
||||
do i = 1, mo_num
|
||||
do m = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_W1_r_in_r(ipoint,xi,i) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,m,i) * W1_r_in_r(ipoint,xi,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_W1_l_in_r, (n_points_final_grid, 3, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_W1_l_in_r = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_W1_l_in_r(ipoint,xi,i) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,i,j) * W1_l_in_r(ipoint,xi,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
subroutine direct_term_imj_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j,m = 1, elec_beta_num) < a m j | i m j > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi
|
||||
double precision :: weight, tmp
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
!integral += ( mos_l_in_r_array(a,ipoint) * mos_r_in_r_array(i,ipoint) * w_sum_in_r(ipoint,xi) * w_sum_in_r(ipoint,xi) &
|
||||
! + 2.d0 * tc_scf_dm_in_r(ipoint) * w_sum_in_r(ipoint,xi) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) ) * weight
|
||||
|
||||
tmp = w_sum_in_r(ipoint,xi)
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * mos_r_in_r_array_transp(ipoint,i) * tmp * tmp &
|
||||
+ 2.d0 * tc_scf_dm_in_r(ipoint) * tmp * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) &
|
||||
) * weight
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine exch_term_jmi_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j,m = 1, elec_beta_num) < a m j | j m i > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi, j
|
||||
double precision :: weight, tmp
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
|
||||
tmp = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
tmp = tmp + x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,i)
|
||||
enddo
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * W1_r_in_r(ipoint,xi,i) * w_sum_in_r(ipoint,xi) &
|
||||
+ tc_scf_dm_in_r(ipoint) * tmp &
|
||||
+ mos_r_in_r_array_transp(ipoint,i) * W1_l_in_r(ipoint,xi,a) * w_sum_in_r(ipoint,xi) &
|
||||
) * weight
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine exch_term_ijm_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j,m = 1, elec_beta_num) < a m j | i j m > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi
|
||||
double precision :: weight
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * mos_r_in_r_array_transp(ipoint,i) * v_sum_in_r(ipoint,xi) &
|
||||
+ 2.d0 * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) * W1_in_r(ipoint,xi) &
|
||||
) * weight
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine direct_term_ijj_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j = 1, elec_beta_num) < a j j | i j j > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi
|
||||
double precision :: weight
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * mos_r_in_r_array_transp(ipoint,i) * ww_sum_in_r(ipoint,xi) &
|
||||
+ 2.d0 * W1_diag_in_r(ipoint, xi) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) &
|
||||
) * weight
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine cyclic_term_jim_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j,m = 1, elec_beta_num) < a m j | j i m > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi
|
||||
double precision :: weight
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * W1_W1_r_in_r(ipoint,xi,i) &
|
||||
+ W1_W1_l_in_r(ipoint,xi,a) * mos_r_in_r_array_transp(ipoint,i) &
|
||||
+ W1_l_in_r(ipoint,xi,a) * W1_r_in_r(ipoint,xi,i) &
|
||||
) * weight
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine cyclic_term_mji_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j,m = 1, elec_beta_num) < a m j | m j i > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi
|
||||
double precision :: weight
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * W1_W1_r_in_r(ipoint,xi,i) &
|
||||
+ W1_l_in_r(ipoint,xi,a) * W1_r_in_r(ipoint,xi,i) &
|
||||
+ W1_W1_l_in_r(ipoint,xi,a) * mos_r_in_r_array_transp(ipoint,i) &
|
||||
) * weight
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -1,318 +0,0 @@
|
||||
BEGIN_PROVIDER [integer , m_max_sm_7]
|
||||
&BEGIN_PROVIDER [integer , n_max_sm_7]
|
||||
&BEGIN_PROVIDER [integer , o_max_sm_7]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
|
||||
! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_7 version of Table IV
|
||||
END_DOC
|
||||
m_max_sm_7 = 4
|
||||
n_max_sm_7 = 0
|
||||
o_max_sm_7 = 4
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer , m_max_sm_9]
|
||||
&BEGIN_PROVIDER [integer , n_max_sm_9]
|
||||
&BEGIN_PROVIDER [integer , o_max_sm_9]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
|
||||
! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_9 version of Table IV
|
||||
END_DOC
|
||||
m_max_sm_9 = 4
|
||||
n_max_sm_9 = 2
|
||||
o_max_sm_9 = 4
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer , m_max_sm_17]
|
||||
&BEGIN_PROVIDER [integer , n_max_sm_17]
|
||||
&BEGIN_PROVIDER [integer , o_max_sm_17]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
|
||||
! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_17 version of Table IV
|
||||
END_DOC
|
||||
m_max_sm_17 = 6
|
||||
n_max_sm_17 = 2
|
||||
o_max_sm_17 = 6
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, c_mn_o_sm_7, (0:m_max_sm_7,0:n_max_sm_7,0:o_max_sm_7,2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
!c_mn_o_7(0:4,0:4,2:10) = coefficient for the SM_7 correlation factor as given is Table IV of
|
||||
! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the first index (0:4) is the "m" integer for the 1e part
|
||||
! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_7
|
||||
! the third index (0:4) is the "o" integer for the 2e part
|
||||
! the fourth index (2:10) is the nuclear charge of the atom
|
||||
END_DOC
|
||||
c_mn_o_sm_7 = 0.d0
|
||||
integer :: i
|
||||
do i = 2, 10 ! loop over nuclear charge
|
||||
c_mn_o_sm_7(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
|
||||
enddo
|
||||
! He atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_7(0,0,2,2) = 0.50516d0
|
||||
c_mn_o_sm_7(0,0,3,2) = -0.19313d0
|
||||
c_mn_o_sm_7(0,0,4,2) = 0.30276d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_7(2,0,0,2) = -0.16995d0
|
||||
c_mn_o_sm_7(3,0,0,2) = -0.34505d0
|
||||
c_mn_o_sm_7(4,0,0,2) = -0.54777d0
|
||||
! Ne atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_7(0,0,2,10) = -0.792d0
|
||||
c_mn_o_sm_7(0,0,3,10) = 1.05232d0
|
||||
c_mn_o_sm_7(0,0,4,10) = -0.65615d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_7(2,0,0,10) = -0.13312d0
|
||||
c_mn_o_sm_7(3,0,0,10) = -0.00131d0
|
||||
c_mn_o_sm_7(4,0,0,10) = 0.09083d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, c_mn_o_sm_9, (0:m_max_sm_9,0:n_max_sm_9,0:o_max_sm_9,2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
!c_mn_o_9(0:4,0:4,2:10) = coefficient for the SM_9 correlation factor as given is Table IV of
|
||||
! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the first index (0:4) is the "m" integer for the 1e part
|
||||
! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_9
|
||||
! the third index (0:4) is the "o" integer for the 2e part
|
||||
! the fourth index (2:10) is the nuclear charge of the atom
|
||||
END_DOC
|
||||
c_mn_o_sm_9 = 0.d0
|
||||
integer :: i
|
||||
do i = 2, 10 ! loop over nuclear charge
|
||||
c_mn_o_sm_9(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
|
||||
enddo
|
||||
! He atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_9(0,0,2,2) = 0.50516d0
|
||||
c_mn_o_sm_9(0,0,3,2) = -0.19313d0
|
||||
c_mn_o_sm_9(0,0,4,2) = 0.30276d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_9(2,0,0,2) = -0.16995d0
|
||||
c_mn_o_sm_9(3,0,0,2) = -0.34505d0
|
||||
c_mn_o_sm_9(4,0,0,2) = -0.54777d0
|
||||
! Ne atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_9(0,0,2,10) = -0.792d0
|
||||
c_mn_o_sm_9(0,0,3,10) = 1.05232d0
|
||||
c_mn_o_sm_9(0,0,4,10) = -0.65615d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_9(2,0,0,10) = -0.13312d0
|
||||
c_mn_o_sm_9(3,0,0,10) = -0.00131d0
|
||||
c_mn_o_sm_9(4,0,0,10) = 0.09083d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, c_mn_o_sm_17, (0:m_max_sm_17,0:n_max_sm_17,0:o_max_sm_17,2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
!c_mn_o_17(0:4,0:4,2:10) = coefficient for the SM_17 correlation factor as given is Table IV of
|
||||
! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the first index (0:4) is the "m" integer for the 1e part
|
||||
! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_17
|
||||
! the third index (0:4) is the "o" integer for the 2e part
|
||||
! the fourth index (2:10) is the nuclear charge of the atom
|
||||
END_DOC
|
||||
c_mn_o_sm_17 = 0.d0
|
||||
integer :: i
|
||||
do i = 2, 10 ! loop over nuclear charge
|
||||
c_mn_o_sm_17(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
|
||||
enddo
|
||||
! He atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_17(0,0,2,2) = 0.09239d0
|
||||
c_mn_o_sm_17(0,0,3,2) = -0.38664d0
|
||||
c_mn_o_sm_17(0,0,4,2) = 0.95764d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_17(2,0,0,2) = 0.23208d0
|
||||
c_mn_o_sm_17(3,0,0,2) = -0.45032d0
|
||||
c_mn_o_sm_17(4,0,0,2) = 0.82777d0
|
||||
c_mn_o_sm_17(2,2,0,2) = -4.15388d0
|
||||
! ee-n terms
|
||||
c_mn_o_sm_17(2,0,2,2) = 0.80622d0
|
||||
c_mn_o_sm_17(2,2,2,2) = 10.19704d0
|
||||
c_mn_o_sm_17(4,0,2,2) = -4.96259d0
|
||||
c_mn_o_sm_17(2,0,4,2) = -1.35647d0
|
||||
c_mn_o_sm_17(4,2,2,2) = -5.90907d0
|
||||
c_mn_o_sm_17(6,0,2,2) = 0.90343d0
|
||||
c_mn_o_sm_17(4,0,4,2) = 5.50739d0
|
||||
c_mn_o_sm_17(2,2,4,2) = -0.03154d0
|
||||
c_mn_o_sm_17(2,0,6,2) = -1.1051860
|
||||
|
||||
|
||||
! Ne atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_17(0,0,2,10) = -0.80909d0
|
||||
c_mn_o_sm_17(0,0,3,10) = -0.00219d0
|
||||
c_mn_o_sm_17(0,0,4,10) = 0.59188d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_17(2,0,0,10) = -0.00567d0
|
||||
c_mn_o_sm_17(3,0,0,10) = 0.14011d0
|
||||
c_mn_o_sm_17(4,0,0,10) = -0.05671d0
|
||||
c_mn_o_sm_17(2,2,0,10) = -3.33767d0
|
||||
! ee-n terms
|
||||
c_mn_o_sm_17(2,0,2,10) = 1.95067d0
|
||||
c_mn_o_sm_17(2,2,2,10) = 6.83340d0
|
||||
c_mn_o_sm_17(4,0,2,10) = -3.29231d0
|
||||
c_mn_o_sm_17(2,0,4,10) = -2.44998d0
|
||||
c_mn_o_sm_17(4,2,2,10) = -2.13029d0
|
||||
c_mn_o_sm_17(6,0,2,10) = 2.25768d0
|
||||
c_mn_o_sm_17(4,0,4,10) = 1.97951d0
|
||||
c_mn_o_sm_17(2,2,4,10) = -2.0924160
|
||||
c_mn_o_sm_17(2,0,6,10) = 0.35493d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, b_I_sm_90,(2:10)]
|
||||
&BEGIN_PROVIDER [ double precision, d_I_sm_90,(2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! "b_I" and "d_I" parameters of Eqs. (4) and (5) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
END_DOC
|
||||
b_I_sm_90 = 1.d0
|
||||
d_I_sm_90 = 1.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
implicit none
|
||||
double precision, intent(in) :: r1(3),r2(3),rI(3)
|
||||
integer, intent(in) :: sm_j, i_charge
|
||||
double precision, intent(out):: j_1e,j_2e,j_een,j_tot
|
||||
BEGIN_DOC
|
||||
! Jastrow function as in Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the i_charge variable is the integer specifying the charge of the atom for the Jastrow
|
||||
! the sm_j integer variable represents the "quality" of the jastrow : sm_j = 7, 9, 17
|
||||
END_DOC
|
||||
double precision :: r_inucl,r_jnucl,r_ij,b_I, d_I
|
||||
b_I = b_I_sm_90(i_charge)
|
||||
d_I = d_I_sm_90(i_charge)
|
||||
call get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||||
call jastrow_func_sm_90(r_inucl,r_jnucl,r_ij,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
end
|
||||
|
||||
subroutine get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! rescaled variables of Eq. (5) and (6) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the "b_I" and "d_I" parameters are the same as in Eqs. (5) and (6)
|
||||
END_DOC
|
||||
double precision, intent(in) :: r1(3),r2(3),rI(3)
|
||||
double precision, intent(in) :: b_I, d_I
|
||||
double precision, intent(out):: r_inucl,r_jnucl,r_ij
|
||||
double precision :: rin, rjn, rij
|
||||
integer :: i
|
||||
rin = 0.d0
|
||||
rjn = 0.d0
|
||||
rij = 0.d0
|
||||
do i = 1,3
|
||||
rin += (r1(i) - rI(i)) * (r1(i) - rI(i))
|
||||
rjn += (r2(i) - rI(i)) * (r2(i) - rI(i))
|
||||
rij += (r2(i) - r1(i)) * (r2(i) - r1(i))
|
||||
enddo
|
||||
rin = dsqrt(rin)
|
||||
rjn = dsqrt(rjn)
|
||||
rij = dsqrt(rij)
|
||||
r_inucl = b_I * rin/(1.d0 + b_I * rin)
|
||||
r_jnucl = b_I * rjn/(1.d0 + b_I * rjn)
|
||||
r_ij = d_I * rij/(1.d0 + b_I * rij)
|
||||
end
|
||||
|
||||
subroutine jastrow_func_sm_90(r_inucl,r_jnucl,r_ij,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Jastrow function as in Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! Here the r_inucl, r_jnucl are the rescaled variables as defined in Eq. (5) with "b_I"
|
||||
! r_ij is the rescaled variable as defined in Eq. (6) with "d_I"
|
||||
! the i_charge variable is the integer specifying the charge of the atom for the Jastrow
|
||||
! the sm_j integer variable represents the "quality" of the jastrow : sm_j = 7, 9, 17
|
||||
!
|
||||
! it returns the j_1e : sum of terms with "o" = "n" = 0, "m" /= 0,
|
||||
! j_2e : sum of terms with "m" = "n" = 0, "o" /= 0,
|
||||
! j_een : sum of terms with "m" /=0, "n" /= 0, "o" /= 0,
|
||||
! j_tot : the total sum
|
||||
END_DOC
|
||||
double precision, intent(in) :: r_inucl,r_jnucl,r_ij
|
||||
integer, intent(in) :: sm_j,i_charge
|
||||
double precision, intent(out):: j_1e,j_2e,j_een,j_tot
|
||||
j_1e = 0.D0
|
||||
j_2e = 0.D0
|
||||
j_een = 0.D0
|
||||
double precision :: delta_mn,jastrow_sm_90_atomic
|
||||
integer :: m,n,o
|
||||
BEGIN_TEMPLATE
|
||||
! pure 2e part
|
||||
n = 0
|
||||
m = 0
|
||||
if(sm_j == $X )then
|
||||
do o = 1, o_max_sm_$X
|
||||
if(dabs(c_mn_o_sm_$X(m,n,o,i_charge)).lt.1.d-10)cycle
|
||||
j_2e += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
enddo
|
||||
! else
|
||||
! print*,'sm_j = ',sm_j
|
||||
! print*,'not implemented, stop'
|
||||
! stop
|
||||
endif
|
||||
! pure one-e part
|
||||
o = 0
|
||||
if(sm_j == $X)then
|
||||
do n = 2, n_max_sm_$X
|
||||
do m = 2, m_max_sm_$X
|
||||
j_1e += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
enddo
|
||||
enddo
|
||||
! else
|
||||
! print*,'sm_j = ',sm_j
|
||||
! print*,'not implemented, stop'
|
||||
! stop
|
||||
endif
|
||||
! e-e-n part
|
||||
if(sm_j == $X)then
|
||||
do o = 1, o_max_sm_$X
|
||||
do m = 2, m_max_sm_$X
|
||||
do n = 2, n_max_sm_$X
|
||||
j_een += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
! print*,'sm_j = ',sm_j
|
||||
! print*,'not implemented, stop'
|
||||
! stop
|
||||
endif
|
||||
j_tot = j_1e + j_2e + j_een
|
||||
SUBST [ X]
|
||||
7 ;;
|
||||
9 ;;
|
||||
17 ;;
|
||||
END_TEMPLATE
|
||||
end
|
||||
|
||||
double precision function jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! contribution to the function of Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! for a given m,n,o and atom
|
||||
END_DOC
|
||||
double precision, intent(in) :: r_inucl,r_jnucl,r_ij
|
||||
integer , intent(in) :: m,n,o,i_charge
|
||||
double precision :: delta_mn
|
||||
if(m==n)then
|
||||
delta_mn = 0.5d0
|
||||
else
|
||||
delta_mn = 1.D0
|
||||
endif
|
||||
jastrow_sm_90_atomic = delta_mn * (r_inucl**m * r_jnucl**n + r_jnucl**m * r_inucl**n)*r_ij**o
|
||||
end
|
||||
@ -1,69 +0,0 @@
|
||||
program plot_j
|
||||
implicit none
|
||||
double precision :: r1(3),rI(3),r2(3)
|
||||
double precision :: r12,dx,xmax, j_1e,j_2e,j_een,j_tot
|
||||
double precision :: j_mu_F_x_j
|
||||
integer :: i,nx,m,i_charge,sm_j
|
||||
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output_He_sm_7,i_unit_output_Ne_sm_7
|
||||
integer :: i_unit_output_He_sm_17,i_unit_output_Ne_sm_17
|
||||
integer :: getUnitAndOpen
|
||||
output='J_SM_7_He'
|
||||
i_unit_output_He_sm_7 = getUnitAndOpen(output,'w')
|
||||
output='J_SM_7_Ne'
|
||||
i_unit_output_Ne_sm_7 = getUnitAndOpen(output,'w')
|
||||
|
||||
output='J_SM_17_He'
|
||||
i_unit_output_He_sm_17 = getUnitAndOpen(output,'w')
|
||||
output='J_SM_17_Ne'
|
||||
i_unit_output_Ne_sm_17 = getUnitAndOpen(output,'w')
|
||||
|
||||
rI = 0.d0
|
||||
r1 = 0.d0
|
||||
r2 = 0.d0
|
||||
r1(1) = 1.5d0
|
||||
xmax = 20.d0
|
||||
r2(1) = -xmax*0.5d0
|
||||
nx = 1000
|
||||
dx = xmax/dble(nx)
|
||||
do i = 1, nx
|
||||
r12 = 0.d0
|
||||
do m = 1, 3
|
||||
r12 += (r1(m) - r2(m))*(r1(m) - r2(m))
|
||||
enddo
|
||||
r12 = dsqrt(r12)
|
||||
double precision :: jmu,env_nucl,jmu_env,jmu_scaled, jmu_scaled_env
|
||||
double precision :: b_I,d_I,r_inucl,r_jnucl,r_ij
|
||||
b_I = 1.D0
|
||||
d_I = 1.D0
|
||||
call get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||||
jmu=j_mu_F_x_j(r12)
|
||||
jmu_scaled=j_mu_F_x_j(r_ij)
|
||||
jmu_env = jmu * env_nucl(r1) * env_nucl(r2)
|
||||
! jmu_scaled_env= jmu_scaled * (1.d0 - env_coef(1) * dexp(-env_expo(1)*r_inucl**2)) * (1.d0 - env_coef(1) * dexp(-env_expo(1)*r_jnucl**2))
|
||||
jmu_scaled_env= jmu_scaled * env_nucl(r1) * env_nucl(r2)
|
||||
! He
|
||||
i_charge = 2
|
||||
! SM 7 Jastrow
|
||||
sm_j = 7
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_He_sm_7,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! SM 17 Jastrow
|
||||
sm_j = 17
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_He_sm_17,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! Ne
|
||||
i_charge = 10
|
||||
! SM 7 Jastrow
|
||||
sm_j = 7
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_Ne_sm_7,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! SM 17 Jastrow
|
||||
sm_j = 17
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_Ne_sm_17,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
r2(1) += dx
|
||||
enddo
|
||||
|
||||
end
|
||||
@ -1,59 +0,0 @@
|
||||
program print_fit_param
|
||||
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
!call create_guess
|
||||
!call orthonormalize_mos
|
||||
|
||||
call main()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine main()
|
||||
|
||||
implicit none
|
||||
integer :: i
|
||||
|
||||
mu_erf = 1.d0
|
||||
touch mu_erf
|
||||
|
||||
print *, ' fit for (1 - erf(x))^2'
|
||||
do i = 1, n_max_fit_slat
|
||||
print*, expo_gauss_1_erf_x_2(i), coef_gauss_1_erf_x_2(i)
|
||||
enddo
|
||||
|
||||
print *, ''
|
||||
print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)]'
|
||||
do i = 1, n_max_fit_slat
|
||||
print *, expo_gauss_j_mu_x(i), 2.d0 * coef_gauss_j_mu_x(i)
|
||||
enddo
|
||||
|
||||
print *, ''
|
||||
print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)]^2'
|
||||
do i = 1, n_max_fit_slat
|
||||
print *, expo_gauss_j_mu_x_2(i), 4.d0 * coef_gauss_j_mu_x_2(i)
|
||||
enddo
|
||||
|
||||
print *, ''
|
||||
print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)] x [1 - erf(mu * r12)]'
|
||||
do i = 1, n_max_fit_slat
|
||||
print *, expo_gauss_j_mu_1_erf(i), 4.d0 * coef_gauss_j_mu_1_erf(i)
|
||||
enddo
|
||||
|
||||
return
|
||||
end subroutine main
|
||||
|
||||
! ---
|
||||
|
||||
@ -1,55 +0,0 @@
|
||||
program print_tcscf_energy
|
||||
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
print *, 'Hello world'
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
call main()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine main()
|
||||
|
||||
implicit none
|
||||
double precision :: etc_tot, etc_1e, etc_2e, etc_3e
|
||||
|
||||
PROVIDE j2e_type mu_erf
|
||||
PROVIDE j1e_type j1e_coef j1e_expo
|
||||
PROVIDE env_type env_coef env_expo
|
||||
|
||||
print*, ' j2e_type = ', j2e_type
|
||||
print*, ' j1e_type = ', j1e_type
|
||||
print*, ' env_type = ', env_type
|
||||
|
||||
print*, ' mu_erf = ', mu_erf
|
||||
|
||||
etc_tot = TC_HF_energy
|
||||
etc_1e = TC_HF_one_e_energy
|
||||
etc_2e = TC_HF_two_e_energy
|
||||
etc_3e = 0.d0
|
||||
if(three_body_h_tc) then
|
||||
!etc_3e = diag_three_elem_hf
|
||||
etc_3e = tcscf_energy_3e_naive
|
||||
endif
|
||||
|
||||
print *, " E_TC = ", etc_tot
|
||||
print *, " E_1e = ", etc_1e
|
||||
print *, " E_2e = ", etc_2e
|
||||
print *, " E_3e = ", etc_3e
|
||||
|
||||
return
|
||||
end subroutine main
|
||||
|
||||
! ---
|
||||
|
||||
@ -61,7 +61,7 @@ subroutine rh_tcscf_diis()
|
||||
etc_tot = TC_HF_energy
|
||||
etc_1e = TC_HF_one_e_energy
|
||||
etc_2e = TC_HF_two_e_energy
|
||||
etc_3e = diag_three_elem_hf
|
||||
etc_3e = TC_HF_three_e_energy
|
||||
!tc_grad = grad_non_hermit
|
||||
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||||
e_delta = dabs(etc_tot - e_save)
|
||||
@ -189,7 +189,7 @@ subroutine rh_tcscf_diis()
|
||||
etc_tot = TC_HF_energy
|
||||
etc_1e = TC_HF_one_e_energy
|
||||
etc_2e = TC_HF_two_e_energy
|
||||
etc_3e = diag_three_elem_hf
|
||||
etc_3e = TC_HF_three_e_energy
|
||||
!tc_grad = grad_non_hermit
|
||||
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||||
e_delta = dabs(etc_tot - e_save)
|
||||
|
||||
@ -1,129 +0,0 @@
|
||||
! ---
|
||||
|
||||
subroutine rh_tcscf_simple()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, it, dim_DIIS
|
||||
double precision :: t0, t1
|
||||
double precision :: e_save, e_delta, rho_delta
|
||||
double precision :: etc_tot, etc_1e, etc_2e, etc_3e, tc_grad
|
||||
double precision :: er_DIIS
|
||||
double precision, allocatable :: rho_old(:,:), rho_new(:,:)
|
||||
|
||||
allocate(rho_old(ao_num,ao_num), rho_new(ao_num,ao_num))
|
||||
|
||||
it = 0
|
||||
e_save = 0.d0
|
||||
dim_DIIS = 0
|
||||
|
||||
! ---
|
||||
|
||||
if(.not. bi_ortho) then
|
||||
print *, ' grad_hermit = ', grad_hermit
|
||||
call save_good_hermit_tc_eigvectors
|
||||
TOUCH mo_coef
|
||||
call save_mos
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
if(bi_ortho) then
|
||||
|
||||
PROVIDE level_shift_tcscf
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
'====', '================', '================', '================', '================', '================' &
|
||||
, '================', '================', '================', '====', '========'
|
||||
|
||||
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
|
||||
, ' gradient ', ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
|
||||
|
||||
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
'====', '================', '================', '================', '================', '================' &
|
||||
, '================', '================', '================', '====', '========'
|
||||
|
||||
|
||||
! first iteration (HF orbitals)
|
||||
call wall_time(t0)
|
||||
|
||||
etc_tot = TC_HF_energy
|
||||
etc_1e = TC_HF_one_e_energy
|
||||
etc_2e = TC_HF_two_e_energy
|
||||
etc_3e = 0.d0
|
||||
if(three_body_h_tc) then
|
||||
etc_3e = diag_three_elem_hf
|
||||
endif
|
||||
tc_grad = grad_non_hermit
|
||||
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||||
e_delta = dabs(etc_tot - e_save)
|
||||
e_save = etc_tot
|
||||
|
||||
call wall_time(t1)
|
||||
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
|
||||
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
|
||||
|
||||
do while(tc_grad .gt. dsqrt(thresh_tcscf))
|
||||
call wall_time(t0)
|
||||
|
||||
it += 1
|
||||
if(it > n_it_tcscf_max) then
|
||||
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
|
||||
stop
|
||||
endif
|
||||
|
||||
mo_l_coef = fock_tc_leigvec_ao
|
||||
mo_r_coef = fock_tc_reigvec_ao
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
TOUCH mo_l_coef mo_r_coef
|
||||
|
||||
etc_tot = TC_HF_energy
|
||||
etc_1e = TC_HF_one_e_energy
|
||||
etc_2e = TC_HF_two_e_energy
|
||||
etc_3e = 0.d0
|
||||
if(three_body_h_tc) then
|
||||
etc_3e = diag_three_elem_hf
|
||||
endif
|
||||
tc_grad = grad_non_hermit
|
||||
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||||
e_delta = dabs(etc_tot - e_save)
|
||||
e_save = etc_tot
|
||||
|
||||
call ezfio_set_tc_scf_tcscf_energy(etc_tot)
|
||||
|
||||
call wall_time(t1)
|
||||
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
|
||||
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
do while( (grad_hermit.gt.dsqrt(thresh_tcscf)) .and. (it.lt.n_it_tcscf_max) )
|
||||
print*,'grad_hermit = ',grad_hermit
|
||||
it += 1
|
||||
print *, 'iteration = ', it
|
||||
print *, '***'
|
||||
print *, 'TC HF total energy = ', TC_HF_energy
|
||||
print *, 'TC HF 1 e energy = ', TC_HF_one_e_energy
|
||||
print *, 'TC HF 2 e energy = ', TC_HF_two_e_energy
|
||||
print *, 'TC HF 3 body = ', diag_three_elem_hf
|
||||
print *, '***'
|
||||
print *, ''
|
||||
call save_good_hermit_tc_eigvectors
|
||||
TOUCH mo_coef
|
||||
call save_mos
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
print *, ' TCSCF Simple converged !'
|
||||
!call print_energy_and_mos(good_angles)
|
||||
|
||||
deallocate(rho_old, rho_new)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -1,369 +0,0 @@
|
||||
|
||||
! ---
|
||||
|
||||
program rotate_tcscf_orbitals
|
||||
|
||||
BEGIN_DOC
|
||||
! TODO : Rotate the bi-orthonormal orbitals in order to minimize left-right angles when degenerate
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
bi_ortho = .True.
|
||||
touch bi_ortho
|
||||
|
||||
call minimize_tc_orb_angles()
|
||||
!call maximize_overlap()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine maximize_overlap()
|
||||
|
||||
implicit none
|
||||
integer :: i, m, n
|
||||
double precision :: accu_d, accu_nd
|
||||
double precision, allocatable :: C(:,:), R(:,:), L(:,:), W(:,:), e(:)
|
||||
double precision, allocatable :: S(:,:)
|
||||
|
||||
n = ao_num
|
||||
m = mo_num
|
||||
|
||||
allocate(L(n,m), R(n,m), C(n,m), W(n,n), e(m))
|
||||
L = mo_l_coef
|
||||
R = mo_r_coef
|
||||
C = mo_coef
|
||||
W = ao_overlap
|
||||
|
||||
print*, ' fock matrix diag elements'
|
||||
do i = 1, m
|
||||
e(i) = Fock_matrix_tc_mo_tot(i,i)
|
||||
print*, e(i)
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
print *, ' overlap before :'
|
||||
print *, ' '
|
||||
|
||||
allocate(S(m,m))
|
||||
|
||||
call LTxSxR(n, m, L, W, R, S)
|
||||
!print*, " L.T x R"
|
||||
!do i = 1, m
|
||||
! write(*, '(100(F16.10,X))') S(i,i)
|
||||
!enddo
|
||||
call LTxSxR(n, m, L, W, C, S)
|
||||
print*, " L.T x C"
|
||||
do i = 1, m
|
||||
write(*, '(100(F16.10,X))') S(i,:)
|
||||
enddo
|
||||
call LTxSxR(n, m, C, W, R, S)
|
||||
print*, " C.T x R"
|
||||
do i = 1, m
|
||||
write(*, '(100(F16.10,X))') S(i,:)
|
||||
enddo
|
||||
|
||||
deallocate(S)
|
||||
|
||||
! ---
|
||||
|
||||
call rotate_degen_eigvec_to_maximize_overlap(n, m, e, C, W, L, R)
|
||||
|
||||
! ---
|
||||
|
||||
print *, ' overlap after :'
|
||||
print *, ' '
|
||||
|
||||
allocate(S(m,m))
|
||||
|
||||
call LTxSxR(n, m, L, W, R, S)
|
||||
!print*, " L.T x R"
|
||||
!do i = 1, m
|
||||
! write(*, '(100(F16.10,X))') S(i,i)
|
||||
!enddo
|
||||
call LTxSxR(n, m, L, W, C, S)
|
||||
print*, " L.T x C"
|
||||
do i = 1, m
|
||||
write(*, '(100(F16.10,X))') S(i,:)
|
||||
enddo
|
||||
call LTxSxR(n, m, C, W, R, S)
|
||||
print*, " C.T x R"
|
||||
do i = 1, m
|
||||
write(*, '(100(F16.10,X))') S(i,:)
|
||||
enddo
|
||||
|
||||
deallocate(S)
|
||||
|
||||
! ---
|
||||
|
||||
mo_l_coef = L
|
||||
mo_r_coef = R
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
|
||||
! ---
|
||||
|
||||
deallocate(L, R, C, W, e)
|
||||
|
||||
end subroutine maximize_overlap
|
||||
|
||||
! ---
|
||||
|
||||
subroutine rotate_degen_eigvec_to_maximize_overlap(n, m, e0, C0, W0, L0, R0)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n, m
|
||||
double precision, intent(in) :: e0(m), W0(n,n), C0(n,m)
|
||||
double precision, intent(inout) :: L0(n,m), R0(n,m)
|
||||
|
||||
|
||||
integer :: i, j, k, kk, mm, id1, tot_deg
|
||||
double precision :: ei, ej, de, de_thr
|
||||
integer, allocatable :: deg_num(:)
|
||||
double precision, allocatable :: L(:,:), R(:,:), C(:,:), Lnew(:,:), Rnew(:,:), tmp(:,:)
|
||||
!double precision, allocatable :: S(:,:), Snew(:,:), T(:,:), Ttmp(:,:), Stmp(:,:)
|
||||
double precision, allocatable :: S(:,:), Snew(:,:), T(:,:), Ttmp(:,:), Stmp(:,:)
|
||||
!real*8 :: S(m,m), Snew(m,m), T(m,m)
|
||||
|
||||
id1 = 700
|
||||
allocate(S(id1,id1), Snew(id1,id1), T(id1,id1))
|
||||
|
||||
! ---
|
||||
|
||||
allocate( deg_num(m) )
|
||||
do i = 1, m
|
||||
deg_num(i) = 1
|
||||
enddo
|
||||
|
||||
de_thr = thr_degen_tc
|
||||
|
||||
do i = 1, m-1
|
||||
ei = e0(i)
|
||||
|
||||
! already considered in degen vectors
|
||||
if(deg_num(i).eq.0) cycle
|
||||
|
||||
do j = i+1, m
|
||||
ej = e0(j)
|
||||
de = dabs(ei - ej)
|
||||
|
||||
if(de .lt. de_thr) then
|
||||
deg_num(i) = deg_num(i) + 1
|
||||
deg_num(j) = 0
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tot_deg = 0
|
||||
do i = 1, m
|
||||
if(deg_num(i).gt.1) then
|
||||
print *, ' degen on', i, deg_num(i)
|
||||
tot_deg = tot_deg + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
if(tot_deg .eq. 0) then
|
||||
print *, ' no degen'
|
||||
return
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
do i = 1, m
|
||||
mm = deg_num(i)
|
||||
|
||||
if(mm .gt. 1) then
|
||||
|
||||
allocate(L(n,mm), R(n,mm), C(n,mm))
|
||||
do j = 1, mm
|
||||
L(1:n,j) = L0(1:n,i+j-1)
|
||||
R(1:n,j) = R0(1:n,i+j-1)
|
||||
C(1:n,j) = C0(1:n,i+j-1)
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
! C.T x W0 x R
|
||||
allocate(tmp(mm,n), Stmp(mm,mm))
|
||||
call dgemm( 'T', 'N', mm, n, n, 1.d0 &
|
||||
, C, size(C, 1), W0, size(W0, 1) &
|
||||
, 0.d0, tmp, size(tmp, 1) )
|
||||
call dgemm( 'N', 'N', mm, mm, n, 1.d0 &
|
||||
, tmp, size(tmp, 1), R, size(R, 1) &
|
||||
, 0.d0, Stmp, size(Stmp, 1) )
|
||||
deallocate(C, tmp)
|
||||
|
||||
S = 0.d0
|
||||
do k = 1, mm
|
||||
do kk = 1, mm
|
||||
S(kk,k) = Stmp(kk,k)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(Stmp)
|
||||
|
||||
!print*, " overlap bef"
|
||||
!do k = 1, mm
|
||||
! write(*, '(100(F16.10,X))') (S(k,kk), kk=1, mm)
|
||||
!enddo
|
||||
|
||||
T = 0.d0
|
||||
Snew = 0.d0
|
||||
call maxovl(mm, mm, S, T, Snew)
|
||||
|
||||
!print*, " overlap aft"
|
||||
!do k = 1, mm
|
||||
! write(*, '(100(F16.10,X))') (Snew(k,kk), kk=1, mm)
|
||||
!enddo
|
||||
|
||||
allocate(Ttmp(mm,mm))
|
||||
Ttmp(1:mm,1:mm) = T(1:mm,1:mm)
|
||||
|
||||
allocate(Lnew(n,mm), Rnew(n,mm))
|
||||
call dgemm( 'N', 'N', n, mm, mm, 1.d0 &
|
||||
, R, size(R, 1), Ttmp(1,1), size(Ttmp, 1) &
|
||||
, 0.d0, Rnew, size(Rnew, 1) )
|
||||
call dgemm( 'N', 'N', n, mm, mm, 1.d0 &
|
||||
, L, size(L, 1), Ttmp(1,1), size(Ttmp, 1) &
|
||||
, 0.d0, Lnew, size(Lnew, 1) )
|
||||
|
||||
deallocate(L, R)
|
||||
deallocate(Ttmp)
|
||||
|
||||
! ---
|
||||
|
||||
do j = 1, mm
|
||||
L0(1:n,i+j-1) = Lnew(1:n,j)
|
||||
R0(1:n,i+j-1) = Rnew(1:n,j)
|
||||
enddo
|
||||
deallocate(Lnew, Rnew)
|
||||
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate(S, Snew, T)
|
||||
|
||||
end subroutine rotate_degen_eigvec_to_maximize_overlap
|
||||
|
||||
! ---
|
||||
|
||||
subroutine fix_right_to_one()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, m, n, mm, tot_deg
|
||||
double precision :: accu_d, accu_nd
|
||||
double precision :: de_thr, ei, ej, de
|
||||
integer, allocatable :: deg_num(:)
|
||||
double precision, allocatable :: R0(:,:), L0(:,:), W(:,:), e0(:)
|
||||
double precision, allocatable :: R(:,:), L(:,:), S(:,:), Stmp(:,:), tmp(:,:)
|
||||
|
||||
n = ao_num
|
||||
m = mo_num
|
||||
|
||||
allocate(L0(n,m), R0(n,m), W(n,n), e0(m))
|
||||
L0 = mo_l_coef
|
||||
R0 = mo_r_coef
|
||||
W = ao_overlap
|
||||
|
||||
print*, ' fock matrix diag elements'
|
||||
do i = 1, m
|
||||
e0(i) = Fock_matrix_tc_mo_tot(i,i)
|
||||
print*, e0(i)
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
allocate( deg_num(m) )
|
||||
do i = 1, m
|
||||
deg_num(i) = 1
|
||||
enddo
|
||||
|
||||
de_thr = 1d-6
|
||||
|
||||
do i = 1, m-1
|
||||
ei = e0(i)
|
||||
|
||||
! already considered in degen vectors
|
||||
if(deg_num(i).eq.0) cycle
|
||||
|
||||
do j = i+1, m
|
||||
ej = e0(j)
|
||||
de = dabs(ei - ej)
|
||||
|
||||
if(de .lt. de_thr) then
|
||||
deg_num(i) = deg_num(i) + 1
|
||||
deg_num(j) = 0
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(e0)
|
||||
|
||||
tot_deg = 0
|
||||
do i = 1, m
|
||||
if(deg_num(i).gt.1) then
|
||||
print *, ' degen on', i, deg_num(i)
|
||||
tot_deg = tot_deg + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
if(tot_deg .eq. 0) then
|
||||
print *, ' no degen'
|
||||
return
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
do i = 1, m
|
||||
mm = deg_num(i)
|
||||
|
||||
if(mm .gt. 1) then
|
||||
|
||||
allocate(L(n,mm), R(n,mm))
|
||||
do j = 1, mm
|
||||
L(1:n,j) = L0(1:n,i+j-1)
|
||||
R(1:n,j) = R0(1:n,i+j-1)
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
call impose_weighted_orthog_svd(n, mm, W, R)
|
||||
call impose_weighted_biorthog_qr(n, mm, thresh_biorthog_diag, thresh_biorthog_nondiag, R, W, L)
|
||||
|
||||
! ---
|
||||
|
||||
do j = 1, mm
|
||||
L0(1:n,i+j-1) = L(1:n,j)
|
||||
R0(1:n,i+j-1) = R(1:n,j)
|
||||
enddo
|
||||
deallocate(L, R)
|
||||
|
||||
endif
|
||||
enddo
|
||||
|
||||
call check_weighted_biorthog_binormalize(n, m, L0, W, R0, thresh_biorthog_diag, thresh_biorthog_nondiag, .true.)
|
||||
|
||||
deallocate(W, deg_num)
|
||||
|
||||
mo_l_coef = L0
|
||||
mo_r_coef = R0
|
||||
deallocate(L0, R0)
|
||||
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
print *, ' orbitals are rotated '
|
||||
|
||||
return
|
||||
end subroutine fix_right_to_one
|
||||
|
||||
! ---
|
||||
@ -1,91 +0,0 @@
|
||||
|
||||
! ---
|
||||
|
||||
program tc_petermann_factor
|
||||
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
call main()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine main()
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
double precision :: Pf_diag_av
|
||||
double precision, allocatable :: Sl(:,:), Sr(:,:), Pf(:,:)
|
||||
|
||||
allocate(Sl(mo_num,mo_num), Sr(mo_num,mo_num), Pf(mo_num,mo_num))
|
||||
|
||||
|
||||
call LTxSxR(ao_num, mo_num, mo_l_coef, ao_overlap, mo_r_coef, Sl)
|
||||
!call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
! , mo_l_coef, size(mo_l_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
|
||||
! , 0.d0, Sl, size(Sl, 1) )
|
||||
|
||||
print *, ''
|
||||
print *, ' left-right orthog matrix:'
|
||||
do i = 1, mo_num
|
||||
write(*,'(100(F8.4,X))') Sl(:,i)
|
||||
enddo
|
||||
|
||||
call LTxSxR(ao_num, mo_num, mo_l_coef, ao_overlap, mo_l_coef, Sl)
|
||||
!call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
! , mo_l_coef, size(mo_l_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
|
||||
! , 0.d0, Sl, size(Sl, 1) )
|
||||
|
||||
print *, ''
|
||||
print *, ' left-orthog matrix:'
|
||||
do i = 1, mo_num
|
||||
write(*,'(100(F8.4,X))') Sl(:,i)
|
||||
enddo
|
||||
|
||||
call LTxSxR(ao_num, mo_num, mo_r_coef, ao_overlap, mo_r_coef, Sr)
|
||||
! call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
! , mo_r_coef, size(mo_r_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
|
||||
! , 0.d0, Sr, size(Sr, 1) )
|
||||
|
||||
print *, ''
|
||||
print *, ' right-orthog matrix:'
|
||||
do i = 1, mo_num
|
||||
write(*,'(100(F8.4,X))') Sr(:,i)
|
||||
enddo
|
||||
|
||||
print *, ''
|
||||
print *, ' Petermann matrix:'
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
Pf(j,i) = Sl(j,i) * Sr(j,i)
|
||||
enddo
|
||||
write(*,'(100(F8.4,X))') Pf(:,i)
|
||||
enddo
|
||||
|
||||
Pf_diag_av = 0.d0
|
||||
do i = 1, mo_num
|
||||
Pf_diag_av = Pf_diag_av + Pf(i,i)
|
||||
enddo
|
||||
Pf_diag_av = Pf_diag_av / dble(mo_num)
|
||||
|
||||
print *, ''
|
||||
print *, ' mean of the diagonal Petermann factor = ', Pf_diag_av
|
||||
|
||||
deallocate(Sl, Sr, Pf)
|
||||
|
||||
return
|
||||
end subroutine
|
||||
|
||||
! ---
|
||||
|
||||
@ -10,13 +10,10 @@ program tc_scf
|
||||
integer :: i
|
||||
logical :: good_angles
|
||||
|
||||
PROVIDE j1e_type
|
||||
PROVIDE j2e_type
|
||||
PROVIDE tcscf_algorithm
|
||||
|
||||
print *, ' TC-SCF with:'
|
||||
print *, ' j1e_type = ', j1e_type
|
||||
print *, ' j2e_type = ', j2e_type
|
||||
print *, ' j1e_type = ', j1e_type
|
||||
print *, ' env_type = ', env_type
|
||||
|
||||
write(json_unit,json_array_open_fmt) 'tc-scf'
|
||||
|
||||
@ -29,7 +26,6 @@ program tc_scf
|
||||
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
|
||||
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
|
||||
|
||||
|
||||
if(tc_integ_type .eq. "numeric") then
|
||||
my_extra_grid_becke = .True.
|
||||
PROVIDE tc_grid2_a tc_grid2_r
|
||||
@ -41,17 +37,7 @@ program tc_scf
|
||||
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
|
||||
endif
|
||||
|
||||
!call create_guess()
|
||||
!call orthonormalize_mos()
|
||||
|
||||
if(tcscf_algorithm == 'DIIS') then
|
||||
call rh_tcscf_diis()
|
||||
elseif(tcscf_algorithm == 'Simple') then
|
||||
call rh_tcscf_simple()
|
||||
else
|
||||
print *, ' not implemented yet', tcscf_algorithm
|
||||
stop
|
||||
endif
|
||||
call rh_tcscf_diis()
|
||||
|
||||
PROVIDE Fock_matrix_tc_diag_mo_tot
|
||||
print*, ' Eigenvalues:'
|
||||
@ -59,14 +45,11 @@ program tc_scf
|
||||
print*, i, Fock_matrix_tc_diag_mo_tot(i)
|
||||
enddo
|
||||
|
||||
! TODO
|
||||
! rotate angles in separate code only if necessary
|
||||
if(minimize_lr_angles)then
|
||||
if(minimize_lr_angles) then
|
||||
call minimize_tc_orb_angles()
|
||||
endif
|
||||
call print_energy_and_mos(good_angles)
|
||||
|
||||
|
||||
write(json_unit,json_array_close_fmtx)
|
||||
call json_close
|
||||
|
||||
|
||||
@ -10,16 +10,8 @@ BEGIN_PROVIDER [double precision, TCSCF_density_matrix_ao_beta, (ao_num, ao_num)
|
||||
|
||||
implicit none
|
||||
|
||||
if(bi_ortho) then
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
|
||||
|
||||
else
|
||||
|
||||
TCSCF_density_matrix_ao_beta = SCF_density_matrix_ao_beta
|
||||
|
||||
endif
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -35,16 +27,8 @@ BEGIN_PROVIDER [double precision, TCSCF_density_matrix_ao_alpha, (ao_num, ao_num
|
||||
|
||||
implicit none
|
||||
|
||||
if(bi_ortho) then
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
|
||||
|
||||
else
|
||||
|
||||
TCSCF_density_matrix_ao_alpha = SCF_density_matrix_ao_alpha
|
||||
|
||||
endif
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1,7 +1,8 @@
|
||||
|
||||
BEGIN_PROVIDER [ double precision, TC_HF_energy ]
|
||||
&BEGIN_PROVIDER [ double precision, TC_HF_one_e_energy]
|
||||
&BEGIN_PROVIDER [ double precision, TC_HF_two_e_energy]
|
||||
BEGIN_PROVIDER [double precision, TC_HF_energy ]
|
||||
&BEGIN_PROVIDER [double precision, TC_HF_one_e_energy ]
|
||||
&BEGIN_PROVIDER [double precision, TC_HF_two_e_energy ]
|
||||
&BEGIN_PROVIDER [double precision, TC_HF_three_e_energy]
|
||||
|
||||
BEGIN_DOC
|
||||
! TC Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
@ -27,8 +28,13 @@
|
||||
enddo
|
||||
enddo
|
||||
|
||||
TC_HF_energy += TC_HF_one_e_energy + TC_HF_two_e_energy
|
||||
TC_HF_energy += diag_three_elem_hf
|
||||
if((three_body_h_tc .eq. .False.) .and. (.not. noL_standard)) then
|
||||
TC_HF_three_e_energy = 0.d0
|
||||
else
|
||||
TC_HF_three_e_energy = noL_0e
|
||||
endif
|
||||
|
||||
TC_HF_energy += TC_HF_one_e_energy + TC_HF_two_e_energy + TC_HF_three_e_energy
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1,80 +0,0 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, tcscf_energy_3e_naive]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k
|
||||
integer :: neu, ned, D(elec_num)
|
||||
integer :: ii, jj, kk
|
||||
integer :: si, sj, sk
|
||||
double precision :: I_ijk, I_jki, I_kij, I_jik, I_ikj, I_kji
|
||||
double precision :: I_tot
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
neu = elec_alpha_num
|
||||
ned = elec_beta_num
|
||||
if (neu > 0) D(1:neu) = [(2*i-1, i = 1, neu)]
|
||||
if (ned > 0) D(neu+1:neu+ned) = [(2*i, i = 1, ned)]
|
||||
|
||||
!print*, "D = "
|
||||
!do i = 1, elec_num
|
||||
! ii = (D(i) - 1) / 2 + 1
|
||||
! si = mod(D(i), 2)
|
||||
! print*, i, D(i), ii, si
|
||||
!enddo
|
||||
|
||||
tcscf_energy_3e_naive = 0.d0
|
||||
|
||||
do i = 1, elec_num - 2
|
||||
ii = (D(i) - 1) / 2 + 1
|
||||
si = mod(D(i), 2)
|
||||
|
||||
do j = i + 1, elec_num - 1
|
||||
jj = (D(j) - 1) / 2 + 1
|
||||
sj = mod(D(j), 2)
|
||||
|
||||
do k = j + 1, elec_num
|
||||
kk = (D(k) - 1) / 2 + 1
|
||||
sk = mod(D(k), 2)
|
||||
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, jj, kk, I_ijk)
|
||||
I_tot = I_ijk
|
||||
|
||||
if(sj==si .and. sk==sj) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, kk, ii, I_jki)
|
||||
I_tot += I_jki
|
||||
endif
|
||||
|
||||
if(sk==si .and. si==sj) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, ii, jj, I_kij)
|
||||
I_tot += I_kij
|
||||
endif
|
||||
|
||||
if(sj==si) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, ii, kk, I_jik)
|
||||
I_tot -= I_jik
|
||||
endif
|
||||
|
||||
if(sk==sj) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, kk, jj, I_ikj)
|
||||
I_tot -= I_ikj
|
||||
endif
|
||||
|
||||
if(sk==si) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, jj, ii, I_kji)
|
||||
I_tot -= I_kji
|
||||
endif
|
||||
|
||||
tcscf_energy_3e_naive += I_tot
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tcscf_energy_3e_naive = -tcscf_energy_3e_naive
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
@ -1,189 +0,0 @@
|
||||
|
||||
subroutine contrib_3e_diag_sss(i, j, k, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! returns the pure same spin contribution to diagonal matrix element of 3e term
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, j, k
|
||||
double precision, intent(out) :: integral
|
||||
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
|
||||
call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i k j | k j i >
|
||||
integral = direct_int + c_3_int + c_minus_3_int
|
||||
|
||||
! negative terms :: exchange contrib
|
||||
call give_integrals_3_body_bi_ort(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
|
||||
call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i k j | k i j > : E_12
|
||||
|
||||
integral += - exch_13_int - exch_23_int - exch_12_int
|
||||
integral = -integral
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine contrib_3e_diag_soo(i,j,k,integral)
|
||||
implicit none
|
||||
integer, intent(in) :: i,j,k
|
||||
BEGIN_DOC
|
||||
! returns the pure same spin contribution to diagonal matrix element of 3e term
|
||||
END_DOC
|
||||
double precision, intent(out) :: integral
|
||||
double precision :: direct_int, exch_23_int
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int) ! < i k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)! < i k j | i j k > : E_23
|
||||
integral = direct_int - exch_23_int
|
||||
integral = -integral
|
||||
end
|
||||
|
||||
|
||||
subroutine give_aaa_contrib_bis(integral_aaa)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_aaa
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_aaa = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = i+1, elec_alpha_num
|
||||
do k = j+1, elec_alpha_num
|
||||
call contrib_3e_diag_sss(i,j,k,integral)
|
||||
integral_aaa += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aaa_contrib(integral_aaa)
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k
|
||||
double precision :: integral
|
||||
double precision, intent(out) :: integral_aaa
|
||||
|
||||
integral_aaa = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = 1, elec_alpha_num
|
||||
do k = 1, elec_alpha_num
|
||||
call contrib_3e_diag_sss(i, j, k, integral)
|
||||
integral_aaa += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
integral_aaa *= 1.d0/6.d0
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aab_contrib(integral_aab)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_aab
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_aab = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_alpha_num
|
||||
do k = 1, elec_alpha_num
|
||||
call contrib_3e_diag_soo(i,j,k,integral)
|
||||
integral_aab += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
integral_aab *= 0.5d0
|
||||
end
|
||||
|
||||
|
||||
subroutine give_aab_contrib_bis(integral_aab)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_aab
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_aab = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_alpha_num
|
||||
do k = j+1, elec_alpha_num
|
||||
call contrib_3e_diag_soo(i,j,k,integral)
|
||||
integral_aab += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine give_abb_contrib(integral_abb)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_abb
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_abb = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = 1, elec_beta_num
|
||||
do k = 1, elec_beta_num
|
||||
call contrib_3e_diag_soo(i,j,k,integral)
|
||||
integral_abb += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
integral_abb *= 0.5d0
|
||||
end
|
||||
|
||||
subroutine give_abb_contrib_bis(integral_abb)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_abb
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_abb = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = 1, elec_beta_num
|
||||
do k = j+1, elec_beta_num
|
||||
call contrib_3e_diag_soo(i,j,k,integral)
|
||||
integral_abb += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine give_bbb_contrib_bis(integral_bbb)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_bbb
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_bbb = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = i+1, elec_beta_num
|
||||
do k = j+1, elec_beta_num
|
||||
call contrib_3e_diag_sss(i,j,k,integral)
|
||||
integral_bbb += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine give_bbb_contrib(integral_bbb)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_bbb
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_bbb = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do k = 1, elec_beta_num
|
||||
call contrib_3e_diag_sss(i,j,k,integral)
|
||||
integral_bbb += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
integral_bbb *= 1.d0/6.d0
|
||||
end
|
||||
|
||||
|
||||
@ -4,11 +4,9 @@ program write_ao_2e_tc_integ
|
||||
|
||||
implicit none
|
||||
|
||||
PROVIDE j1e_type
|
||||
PROVIDE j2e_type
|
||||
|
||||
print *, ' j1e_type = ', j1e_type
|
||||
print *, ' j2e_type = ', j2e_type
|
||||
print *, ' j1e_type = ', j1e_type
|
||||
print *, ' env_type = ', env_type
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
|
||||
Loading…
Reference in New Issue
Block a user