LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-04-25 09:44:43 +02:00
Code Releases Activity

Fixed guess

Browse Source
This commit is contained in:
Anthony Scemama 2025-03-19 17:15:26 +01:00
parent 3978c4f47f
commit 854b917735
5 changed files with 87 additions and 31 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

65
plugins/local/basis_correction/weak_corr_func.irp.f
View File

@ -1,13 +1,13 @@
BEGIN_PROVIDER [double precision, ecmd_lda_mu_of_r, (N_states)]
BEGIN_PROVIDER [double precision, ecmd_lda_mu_of_r, (N_states)]
BEGIN_DOC
! ecmd_lda_mu_of_r = multi-determinantal Ecmd within the LDA approximation with mu(r) ,
! ecmd_lda_mu_of_r = multi-determinantal Ecmd within the LDA approximation with mu(r) ,
!
! see equation 40 in J. Chem. Phys. 149, 194301 (2018); https://doi.org/10.1063/1.5052714
END_DOC
implicit none
integer :: ipoint,istate
double precision :: rho_a, rho_b, ec
double precision :: rho_a, rho_b, ec, rho, p2
double precision :: wall0,wall1,weight,mu
logical :: dospin
dospin = .true. ! JT dospin have to be set to true for open shell
@ -15,31 +15,52 @@
ecmd_lda_mu_of_r = 0.d0
call wall_time(wall0)
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
! mu(r) defined by Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
mu = mu_of_r_prov(ipoint,istate)
weight = final_weight_at_r_vector(ipoint)
rho_a = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate)
rho_b = one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
! Ecmd within the LDA approximation of PRB 73, 155111 (2006)
call ESRC_MD_LDAERF (mu,rho_a,rho_b,dospin,ec)
if(isnan(ec))then
print*,'ec is nan'
stop
endif
ecmd_lda_mu_of_r(istate) += weight * ec
if (mu_of_r_potential.EQ."proj")then
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
! mu(r) defined by Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
mu = mu_of_r_prov(ipoint,istate)
weight = final_weight_at_r_vector(ipoint)
rho = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) + one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
p2 = !TODO
rho_a = 0.5d0*(rho - dsqrt(-p2 + rho*rho))
rho_b = 0.5d0*(rho + dsqrt(-p2 + rho*rho))
! Ecmd within the LDA approximation of PRB 73, 155111 (2006)
call ESRC_MD_LDAERF (mu,rho_a,rho_b,dospin,ec)
if(isnan(ec))then
print*,'ec is nan'
stop
endif
ecmd_lda_mu_of_r(istate) += weight * ec
enddo
enddo
enddo
else
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
! mu(r) defined by Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
mu = mu_of_r_prov(ipoint,istate)
weight = final_weight_at_r_vector(ipoint)
rho_a = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate)
rho_b = one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
! Ecmd within the LDA approximation of PRB 73, 155111 (2006)
call ESRC_MD_LDAERF (mu,rho_a,rho_b,dospin,ec)
if(isnan(ec))then
print*,'ec is nan'
stop
endif
ecmd_lda_mu_of_r(istate) += weight * ec
enddo
enddo
endif
call wall_time(wall1)
print*,'Time for ecmd_lda_mu_of_r :',wall1-wall0
END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [double precision, ecmd_pbe_ueg_mu_of_r, (N_states)]
BEGIN_DOC
! ecmd_pbe_ueg_mu_of_r = multi-determinantal Ecmd within the PBE-UEG approximation with mu(r) ,
!
!
! see Eqs. 13-14b in Phys.Chem.Lett.2019, 10, 2931 2937; https://pubs.acs.org/doi/10.1021/acs.jpclett.9b01176
!
! Based on the PBE-on-top functional (see Eqs. 26, 27 of J. Chem. Phys.150, 084103 (2019); doi: 10.1063/1.5082638)
@ -53,7 +74,7 @@ BEGIN_PROVIDER [double precision, ecmd_pbe_ueg_mu_of_r, (N_states)]
double precision :: g0_UEG_mu_inf
ecmd_pbe_ueg_mu_of_r = 0.d0
print*,'Providing ecmd_pbe_ueg_mu_of_r ...'
call wall_time(wall0)
do istate = 1, N_states
@ -69,7 +90,7 @@ BEGIN_PROVIDER [double precision, ecmd_pbe_ueg_mu_of_r, (N_states)]
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
! We take the on-top pair density of the UEG which is (1-zeta^2) rhoc^2 g0 = 4 rhoa * rhob * g0
on_top = 4.d0 * rho_a * rho_b * g0_UEG_mu_inf(rho_a,rho_b)
on_top = 4.d0 * rho_a * rho_b * g0_UEG_mu_inf(rho_a,rho_b)
! The form of interpolated (mu=0 ---> mu=infinity) functional originally introduced in JCP, 150, 084103 1-10 (2019)
call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top,eps_c_md_PBE)

4
scripts/qp_import_trexio.py
View File

@ -524,11 +524,11 @@ def write_ezfio(trexio_filename, filename):
alpha = [ uint64_to_int64(int(i,2)) for i in qp_bitmasks.string_to_bitmask(alpha_s) ][::-1]
beta = [ uint64_to_int64(int(i,2)) for i in qp_bitmasks.string_to_bitmask(beta_s ) ][::-1]
ezfio.set_determinants_bit_kind(8)
ezfio.set_determinants_n_int(1+mo_num//64)
ezfio.set_determinants_n_int(1+(mo_num-1)//64)
ezfio.set_determinants_n_det(1)
ezfio.set_determinants_n_states(1)
ezfio.set_determinants_psi_det(alpha+beta)
ezfio.set_determinants_psi_coef([[1.0]])
ezfio.set_determinants_psi_det(alpha+beta)
print("OK")

26
src/ao_one_e_ints/ao_ortho_canonical.irp.f
View File

@ -59,6 +59,28 @@
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_overlap, (ao_sphe_num,ao_sphe_num) ]
implicit none
BEGIN_DOC
! T^T . S . T
END_DOC
double precision, allocatable :: S(:,:)
allocate (S(ao_sphe_num,ao_num))
call dgemm('T','N',ao_sphe_num,ao_num,ao_num, 1.d0, &
ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), &
ao_overlap,size(ao_overlap,1), 0.d0, &
S, size(S,1))
call dgemm('N','N',ao_sphe_num,ao_sphe_num,ao_num, 1.d0, &
S, size(S,1), &
ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), 0.d0, &
ao_cart_to_sphe_overlap,size(ao_cart_to_sphe_overlap,1))
deallocate(S)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_sphe_num,ao_num) ]
implicit none
BEGIN_DOC
@ -82,7 +104,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_sphe_num,ao_num) ]
integer :: i
do i=1,ao_num
ao_cart_to_sphe_inv(:,i) = Rinv(:,i) !/ ao_cart_to_sphe_normalization(i)
ao_cart_to_sphe_inv(:,i) = Rinv(:,i)
enddo
END_PROVIDER
@ -132,7 +154,7 @@ END_PROVIDER
enddo
ao_ortho_canonical_num = ao_sphe_num
call ortho_canonical(ao_sphe_overlap, size(ao_sphe_overlap,1), &
call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), &
ao_sphe_num, S, size(S,1), ao_ortho_canonical_num, lin_dep_cutoff)
call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_sphe_num, 1.d0, &

17
src/ao_two_e_ints/two_e_integrals.irp.f
View File

@ -649,11 +649,20 @@ double precision function general_primitive_integral(dim, &
! call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
if (ior(n_pt_tmp,n_Iz) >= 0) then
! Bottleneck here
do ib=0,n_pt_tmp
do ic = 0,n_Iz
d1(ib+ic) = d1(ib+ic) + Iz_pol(ic) * d_poly(ib)
if (ic > ib) then
do ib=0,n_pt_tmp
d1(ib:) = d1(ib:) + Iz_pol(:) * d_poly(ib)
enddo
enddo
else
do ic = 0,n_Iz
d1(ic:) = d1(ic:) + Iz_pol(ic) * d_poly(:)
enddo
endif
! do ib=0,n_pt_tmp
! do ic = 0,n_Iz
! d1(ib+ic) = d1(ib+ic) + Iz_pol(ic) * d_poly(ib)
! enddo
! enddo
do n_pt_out = n_pt_tmp+n_Iz, 0, -1
if (d1(n_pt_out) /= 0.d0) exit

6
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -222,7 +222,7 @@ END_DOC
endif
! Identify degenerate MOs and force them to be on the axes
! Identify degenerate MOs and combine them to force them to be on the axes
allocate(S(ao_num,ao_num))
i=1
do while (i<mo_num)
@ -239,6 +239,10 @@ END_DOC
endif
i = j
enddo
TOUCH mo_coef
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
size(Fock_matrix_mo,2),mo_label,1,.true.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
if(do_mom)then
call reorder_mo_max_overlap