LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-09-27 03:51:01 +02:00
Code Issues Releases Wiki Activity

Merge with manu (#79)

Browse Source 
* added becke_numerical_grid/example.irp.f

* added exemples for determinants and bitmask

* added density_for_dft, dft_keywords and data_energy_and_density

* added dft_utils_one_body

* added dft_utils_two_body and it compilates

* added script_CIPSI_RSH.sh

* rm slave_cipsi

* rm slave_cipsi

* added dft_utils_two_body which works

* added scf_utils

* added slater_rules_mono_bielec.irp.f

* remove integrals_bielec_erf

* hatree_fock is ok with scf_utils

* added kohn_sham_range_separated

* added kohn_sham
This commit is contained in:
Anthony Scemama 2018-12-21 00:55:43 +01:00 committed by GitHub
parent 1a4f4db0f2
commit dbdaeae65a
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
57 changed files with 3638 additions and 663 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

60
src/ao_basis/aos_transp.irp.f Normal file
View File

@ -0,0 +1,60 @@
BEGIN_PROVIDER [ integer, Nucl_Aos_transposed, (N_AOs_max,nucl_num)]
implicit none
BEGIN_DOC
! List of AOs attached on each atom
END_DOC
integer :: i
integer, allocatable :: nucl_tmp(:)
allocate(nucl_tmp(nucl_num))
nucl_tmp = 0
Nucl_Aos = 0
do i = 1, ao_num
nucl_tmp(ao_nucl(i))+=1
Nucl_Aos_transposed(nucl_tmp(ao_nucl(i)),ao_nucl(i)) = i
enddo
deallocate(nucl_tmp)
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ]
implicit none
integer :: i,j,k,l
do i = 1, nucl_num
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i)
do l = 1, ao_prim_num(k)
ao_expo_ordered_transp_per_nucl(l,j,i) = ao_expo_ordered_transp(l,k)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
implicit none
integer :: i,j,k,l
do i = 1, nucl_num
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i)
do l = 1, 3
ao_power_ordered_transp_per_nucl(l,j,i) = ao_power(k,l)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ]
implicit none
integer :: i,j,k,l
do i = 1, nucl_num
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i)
do l = 1, ao_prim_num(k)
ao_coef_normalized_ordered_transp_per_nucl(l,j,i) = ao_coef_normalized_ordered_transp(l,k)
enddo
enddo
enddo
END_PROVIDER

261
src/ao_basis/aos_value.irp.f
View File

@ -1,7 +1,7 @@
double precision function ao_value(i,r)
implicit none
BEGIN_DOC
! Returns the value of the i-th |AO| at point r
! return the value of the ith ao at point r
END_DOC
double precision, intent(in) :: r(3)
integer, intent(in) :: i
@ -10,10 +10,10 @@ double precision function ao_value(i,r)
double precision :: center_ao(3)
double precision :: beta
integer :: power_ao(3)
double precision :: accu,dx,dy,dz,r2
num_ao = ao_nucl(i)
power_ao(1:3)= ao_power(i,1:3)
center_ao(1:3) = nucl_coord(num_ao,1:3)
double precision :: accu,dx,dy,dz,r2
dx = (r(1) - center_ao(1))
dy = (r(2) - center_ao(2))
dz = (r(3) - center_ao(3))
@ -31,10 +31,44 @@ double precision function ao_value(i,r)
end
subroutine give_all_aos_at_r(r,aos_array)
double precision function primitive_value(i,j,r)
implicit none
BEGIN_DOC
! return the value of the jth primitive of ith ao at point r WITHOUT THE COEF
END_DOC
double precision, intent(in) :: r(3)
integer, intent(in) :: i,j
integer :: m,num_ao
double precision :: center_ao(3)
double precision :: beta
integer :: power_ao(3)
double precision :: accu,dx,dy,dz,r2
num_ao = ao_nucl(i)
power_ao(1:3)= ao_power(i,1:3)
center_ao(1:3) = nucl_coord(num_ao,1:3)
dx = (r(1) - center_ao(1))
dy = (r(2) - center_ao(2))
dz = (r(3) - center_ao(3))
r2 = dx*dx + dy*dy + dz*dz
dx = dx**power_ao(1)
dy = dy**power_ao(2)
dz = dz**power_ao(3)
accu = 0.d0
m=j
beta = ao_expo_ordered_transp(m,i)
accu += dexp(-beta*r2)
primitive_value = accu * dx * dy * dz
end
subroutine give_all_aos_at_r_old(r,aos_array)
implicit none
BEGIN_dOC
! Gives the values of |AOs| at a given point r
! gives the values of aos at a given point r
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: aos_array(ao_num)
@ -43,5 +77,222 @@ subroutine give_all_aos_at_r(r,aos_array)
do i = 1, ao_num
aos_array(i) = ao_value(i,r)
enddo
end
subroutine give_all_aos_at_r(r,aos_array)
implicit none
BEGIN_dOC
! input : r == r(1) = x and so on
! aos_array(i) = aos(i) evaluated in r
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: aos_array(ao_num)
integer :: power_ao(3)
integer :: i,j,k,l,m
double precision :: dx,dy,dz,r2
double precision :: dx2,dy2,dz2
double precision :: center_ao(3)
double precision :: beta
do i = 1, nucl_num
center_ao(1:3) = nucl_coord(i,1:3)
dx = (r(1) - center_ao(1))
dy = (r(2) - center_ao(2))
dz = (r(3) - center_ao(3))
r2 = dx*dx + dy*dy + dz*dz
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
aos_array(k) = 0.d0
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
dx2 = dx**power_ao(1)
dy2 = dy**power_ao(2)
dz2 = dz**power_ao(3)
do l = 1,ao_prim_num(k)
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
aos_array(k)+= ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
enddo
aos_array(k) = aos_array(k) * dx2 * dy2 * dz2
enddo
enddo
end
subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
implicit none
BEGIN_DOC
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
! output : aos_array(i) = ao(i) evaluated at r
! : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: aos_array(ao_num)
double precision, intent(out) :: aos_grad_array(3,ao_num)
integer :: power_ao(3)
integer :: i,j,k,l,m
double precision :: dx,dy,dz,r2
double precision :: dx2,dy2,dz2
double precision :: dx1,dy1,dz1
double precision :: center_ao(3)
double precision :: beta,accu_1,accu_2,contrib
do i = 1, nucl_num
center_ao(1:3) = nucl_coord(i,1:3)
dx = (r(1) - center_ao(1))
dy = (r(2) - center_ao(2))
dz = (r(3) - center_ao(3))
r2 = dx*dx + dy*dy + dz*dz
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
aos_array(k) = 0.d0
aos_grad_array(1,k) = 0.d0
aos_grad_array(2,k) = 0.d0
aos_grad_array(3,k) = 0.d0
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
dx2 = dx**power_ao(1)
dy2 = dy**power_ao(2)
dz2 = dz**power_ao(3)
if(power_ao(1) .ne. 0)then
dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
else
dx1 = 0.d0
endif
if(power_ao(2) .ne. 0)then
dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
else
dy1 = 0.d0
endif
if(power_ao(3) .ne. 0)then
dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
else
dz1 = 0.d0
endif
accu_1 = 0.d0
accu_2 = 0.d0
do l = 1,ao_prim_num(k)
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
accu_1 += contrib
accu_2 += contrib * beta
enddo
aos_array(k) = accu_1 * dx2 * dy2 * dz2
aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
enddo
enddo
end
subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
implicit none
BEGIN_DOC
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
! output : aos_array(i) = ao(i) evaluated at r
! : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: aos_array(ao_num)
double precision, intent(out) :: aos_grad_array(ao_num,3)
double precision, intent(out) :: aos_lapl_array(ao_num,3)
integer :: power_ao(3)
integer :: i,j,k,l,m
double precision :: dx,dy,dz,r2
double precision :: dx2,dy2,dz2
double precision :: dx1,dy1,dz1
double precision :: dx3,dy3,dz3
double precision :: dx4,dy4,dz4
double precision :: dx5,dy5,dz5
double precision :: center_ao(3)
double precision :: beta,accu_1,accu_2,accu_3,contrib
do i = 1, nucl_num
center_ao(1:3) = nucl_coord(i,1:3)
dx = (r(1) - center_ao(1))
dy = (r(2) - center_ao(2))
dz = (r(3) - center_ao(3))
r2 = dx*dx + dy*dy + dz*dz
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
aos_array(k) = 0.d0
aos_grad_array(k,1) = 0.d0
aos_grad_array(k,2) = 0.d0
aos_grad_array(k,3) = 0.d0
aos_lapl_array(k,1) = 0.d0
aos_lapl_array(k,2) = 0.d0
aos_lapl_array(k,3) = 0.d0
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
dx2 = dx**power_ao(1)
dy2 = dy**power_ao(2)
dz2 = dz**power_ao(3)
if(power_ao(1) .ne. 0)then
dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
else
dx1 = 0.d0
endif
! For the Laplacian
if(power_ao(1) .ge. 2)then
dx3 = dble(power_ao(1)) * dble((power_ao(1)-1)) * dx**(power_ao(1)-2)
else
dx3 = 0.d0
endif
dx4 = dble((2 * power_ao(1) + 1)) * dx**(power_ao(1))
dx5 = dx**(power_ao(1)+2)
if(power_ao(2) .ne. 0)then
dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
else
dy1 = 0.d0
endif
! For the Laplacian
if(power_ao(2) .ge. 2)then
dy3 = dble(power_ao(2)) * dble((power_ao(2)-1)) * dy**(power_ao(2)-2)
else
dy3 = 0.d0
endif
dy4 = dble((2 * power_ao(2) + 1)) * dy**(power_ao(2))
dy5 = dy**(power_ao(2)+2)
if(power_ao(3) .ne. 0)then
dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
else
dz1 = 0.d0
endif
! For the Laplacian
if(power_ao(3) .ge. 2)then
dz3 = dble(power_ao(3)) * dble((power_ao(3)-1)) * dz**(power_ao(3)-2)
else
dz3 = 0.d0
endif
dz4 = dble((2 * power_ao(3) + 1)) * dz**(power_ao(3))
dz5 = dz**(power_ao(3)+2)
accu_1 = 0.d0
accu_2 = 0.d0
accu_3 = 0.d0
do l = 1,ao_prim_num(k)
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
accu_1 += contrib
accu_2 += contrib * beta
accu_3 += contrib * beta**2
enddo
aos_array(k) = accu_1 * dx2 * dy2 * dz2
aos_grad_array(k,1) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
aos_grad_array(k,2) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
aos_grad_array(k,3) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
aos_lapl_array(k,1) = accu_1 * dx3 * dy2 * dz2- 2.d0 * dx4 * dy2 * dz2* accu_2 +4.d0 * dx5 *dy2 * dz2* accu_3
aos_lapl_array(k,2) = accu_1 * dx2 * dy3 * dz2- 2.d0 * dx2 * dy4 * dz2* accu_2 +4.d0 * dx2 *dy5 * dz2* accu_3
aos_lapl_array(k,3) = accu_1 * dx2 * dy2 * dz3- 2.d0 * dx2 * dy2 * dz4* accu_2 +4.d0 * dx2 *dy2 * dz5* accu_3
enddo
enddo
end

136
src/determinants/mono_excitations_bielec.irp.f Normal file
View File

@ -0,0 +1,136 @@
use bitmasks
subroutine get_mono_excitation_from_fock_bielec(det_1,det_2,h,p,spin,phase,hij)
use bitmasks
implicit none
integer,intent(in) :: h,p,spin
double precision, intent(in) :: phase
integer(bit_kind), intent(in) :: det_1(N_int,2), det_2(N_int,2)
double precision, intent(out) :: hij
integer(bit_kind) :: differences(N_int,2)
integer(bit_kind) :: hole(N_int,2)
integer(bit_kind) :: partcl(N_int,2)
integer :: occ_hole(N_int*bit_kind_size,2)
integer :: occ_partcl(N_int*bit_kind_size,2)
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
integer :: i0,i
do i = 1, N_int
differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask(i,1))
differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask(i,2))
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
partcl(i,1) = iand(differences(i,1),det_1(i,1))
partcl(i,2) = iand(differences(i,2),det_1(i,2))
enddo
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
hij = fock_operator_bielec_closed_shell_ref_bitmask(h,p)
! holes :: direct terms
do i0 = 1, n_occ_ab_hole(1)
i = occ_hole(i0,1)
hij -= big_array_coulomb_integrals(i,h,p) ! get_mo_bielec_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
do i0 = 1, n_occ_ab_hole(2)
i = occ_hole(i0,2)
hij -= big_array_coulomb_integrals(i,h,p) !get_mo_bielec_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
! holes :: exchange terms
do i0 = 1, n_occ_ab_hole(spin)
i = occ_hole(i0,spin)
hij += big_array_exchange_integrals(i,h,p) ! get_mo_bielec_integral_schwartz(h,i,i,p,mo_integrals_map)
enddo
! particles :: direct terms
do i0 = 1, n_occ_ab_partcl(1)
i = occ_partcl(i0,1)
hij += big_array_coulomb_integrals(i,h,p)!get_mo_bielec_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
do i0 = 1, n_occ_ab_partcl(2)
i = occ_partcl(i0,2)
hij += big_array_coulomb_integrals(i,h,p) !get_mo_bielec_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
! particles :: exchange terms
do i0 = 1, n_occ_ab_partcl(spin)
i = occ_partcl(i0,spin)
hij -= big_array_exchange_integrals(i,h,p)!get_mo_bielec_integral_schwartz(h,i,i,p,mo_integrals_map)
enddo
hij = hij * phase
end
BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask, (mo_tot_num, mo_tot_num) ]
implicit none
integer :: i0,j0,i,j,k0,k
integer :: n_occ_ab(2)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab_virt(2)
integer :: occ_virt(N_int*bit_kind_size,2)
integer(bit_kind) :: key_test(N_int)
integer(bit_kind) :: key_virt(N_int,2)
call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
do i = 1, N_int
key_virt(i,1) = full_ijkl_bitmask(i)
key_virt(i,2) = full_ijkl_bitmask(i)
key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
enddo
double precision :: array_coulomb(mo_tot_num),array_exchange(mo_tot_num)
call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
! docc ---> virt mono excitations
do i0 = 1, n_occ_ab(1)
i=occ(i0,1)
do j0 = 1, n_occ_ab_virt(1)
j = occ_virt(j0,1)
call get_mo_bielec_integrals_coulomb_ii(i,j,mo_tot_num,array_coulomb,mo_integrals_map)
call get_mo_bielec_integrals_exch_ii(i,j,mo_tot_num,array_exchange,mo_integrals_map)
double precision :: accu
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu
fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu
enddo
enddo
! virt ---> virt mono excitations
do i0 = 1, n_occ_ab_virt(1)
i=occ_virt(i0,1)
do j0 = 1, n_occ_ab_virt(1)
j = occ_virt(j0,1)
call get_mo_bielec_integrals_coulomb_ii(i,j,mo_tot_num,array_coulomb,mo_integrals_map)
call get_mo_bielec_integrals_exch_ii(i,j,mo_tot_num,array_exchange,mo_integrals_map)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu
fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu
enddo
enddo
! docc ---> docc mono excitations
do i0 = 1, n_occ_ab(1)
i=occ(i0,1)
do j0 = 1, n_occ_ab(1)
j = occ(j0,1)
call get_mo_bielec_integrals_coulomb_ii(i,j,mo_tot_num,array_coulomb,mo_integrals_map)
call get_mo_bielec_integrals_exch_ii(i,j,mo_tot_num,array_exchange,mo_integrals_map)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu
fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu
enddo
enddo
END_PROVIDER

1
src/determinants/psi_energy_mono_elec.irp.f
View File

@ -16,6 +16,7 @@
enddo
enddo
double precision :: accu
accu = 0.d0
do i = 1, N_states
do j = 1, mo_tot_num
accu += one_body_dm_mo_alpha(j,j,i) + one_body_dm_mo_beta(j,j,i)

361
src/determinants/slater_rules_mono_bielec.irp.f Normal file
View File

@ -0,0 +1,361 @@
subroutine i_H_j_mono_spin_bielec(key_i,key_j,Nint,spin,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants differing by a single excitation
END_DOC
integer, intent(in) :: Nint, spin
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
integer :: exc(0:2,2)
double precision :: phase
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call get_mono_excitation_from_fock_bielec(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
end
double precision function diag_H_mat_elem_bielec(det_in,Nint)
implicit none
BEGIN_DOC
! Computes <i|H|i>
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
integer(bit_kind) :: hole(Nint,2)
integer(bit_kind) :: particle(Nint,2)
integer :: i, nexc(2), ispin
integer :: occ_particle(Nint*bit_kind_size,2)
integer :: occ_hole(Nint*bit_kind_size,2)
integer(bit_kind) :: det_tmp(Nint,2)
integer :: na, nb
ASSERT (Nint > 0)
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
nexc(1) = 0
nexc(2) = 0
do i=1,Nint
hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1))
hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2))
particle(i,1) = iand(hole(i,1),det_in(i,1))
particle(i,2) = iand(hole(i,2),det_in(i,2))
hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
nexc(1) = nexc(1) + popcnt(hole(i,1))
nexc(2) = nexc(2) + popcnt(hole(i,2))
enddo
diag_H_mat_elem_bielec = bi_elec_ref_bitmask_energy
if (nexc(1)+nexc(2) == 0) then
return
endif
!call debug_det(det_in,Nint)
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
ASSERT (tmp(1) == nexc(1))
ASSERT (tmp(2) == nexc(2))
!DIR$ FORCEINLINE
call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
ASSERT (tmp(1) == nexc(1))
ASSERT (tmp(2) == nexc(2))
det_tmp = ref_bitmask
do ispin=1,2
na = elec_num_tab(ispin)
nb = elec_num_tab(iand(ispin,1)+1)
do i=1,nexc(ispin)
!DIR$ FORCEINLINE
call ac_operator_bielec( occ_particle(i,ispin), ispin, det_tmp, diag_H_mat_elem_bielec, Nint,na,nb)
!DIR$ FORCEINLINE
call a_operator_bielec ( occ_hole (i,ispin), ispin, det_tmp, diag_H_mat_elem_bielec, Nint,na,nb)
enddo
enddo
end
subroutine a_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Needed for diag_H_mat_elem
END_DOC
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hjj
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k,l,i
integer :: tmp(2)
ASSERT (iorb > 0)
ASSERT (ispin > 0)
ASSERT (ispin < 3)
ASSERT (Nint > 0)
k = ishft(iorb-1,-bit_kind_shift)+1
ASSERT (k > 0)
l = iorb - ishft(k-1,bit_kind_shift)-1
key(k,ispin) = ibclr(key(k,ispin),l)
other_spin = iand(ispin,1)+1
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key, occ, tmp, Nint)
na = na-1
! Same spin
do i=1,na
hjj = hjj - mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
hjj = hjj - mo_bielec_integral_jj(occ(i,other_spin),iorb)
enddo
end
subroutine ac_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Needed for diag_H_mat_elem
END_DOC
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hjj
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k,l,i
ASSERT (iorb > 0)
ASSERT (ispin > 0)
ASSERT (ispin < 3)
ASSERT (Nint > 0)
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key, occ, tmp, Nint)
ASSERT (tmp(1) == elec_alpha_num)
ASSERT (tmp(2) == elec_beta_num)
k = ishft(iorb-1,-bit_kind_shift)+1
ASSERT (k > 0)
l = iorb - ishft(k-1,bit_kind_shift)-1
key(k,ispin) = ibset(key(k,ispin),l)
other_spin = iand(ispin,1)+1
! Same spin
do i=1,na
hjj = hjj + mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
hjj = hjj + mo_bielec_integral_jj(occ(i,other_spin),iorb)
enddo
na = na+1
end
subroutine i_H_j_mono_spin_monoelec(key_i,key_j,Nint,spin,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants differing by a single excitation
END_DOC
integer, intent(in) :: Nint, spin
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
integer :: exc(0:2,2)
double precision :: phase
call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
integer :: m,p
m = exc(1,1)
p = exc(1,2)
hij = phase * mo_mono_elec_integral(m,p)
end
double precision function diag_H_mat_elem_monoelec(det_in,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Computes <i|H|i>
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
integer(bit_kind) :: hole(Nint,2)
integer(bit_kind) :: particle(Nint,2)
integer :: i, nexc(2), ispin
integer :: occ_particle(Nint*bit_kind_size,2)
integer :: occ_hole(Nint*bit_kind_size,2)
integer(bit_kind) :: det_tmp(Nint,2)
integer :: na, nb
ASSERT (Nint > 0)
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
diag_H_mat_elem_monoelec = 0.d0
!call debug_det(det_in,Nint)
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(det_in, occ_particle, tmp, Nint)
do ispin = 1,2
do i = 1, tmp(ispin)
diag_H_mat_elem_monoelec += mo_mono_elec_integral(occ_particle(i,ispin),occ_particle(i,ispin))
enddo
enddo
end
subroutine i_H_j_monoelec(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
integer :: degree,m,p
double precision :: diag_H_mat_elem_monoelec,phase
integer :: exc(0:2,2,2)
call get_excitation_degree(key_i,key_j,degree,Nint)
hij = 0.d0
if(degree>1)then
return
endif
if(degree==0)then
hij = diag_H_mat_elem_monoelec(key_i,N_int)
else
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
endif
hij = phase * mo_mono_elec_integral(m,p)
endif
end
subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase,phase_2
integer :: n_occ_ab(2)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map big_array_exchange_integrals bi_elec_ref_bitmask_energy
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
hij = 0.d0
!DIR$ FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
integer :: spin
select case (degree)
case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
if(exc(1,1,1) == exc(1,2,2) )then
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
endif
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
endif
case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
spin = 1
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
spin = 2
endif
call get_mono_excitation_from_fock_bielec(key_i,key_j,p,m,spin,phase,hij)
case (0)
double precision :: diag_H_mat_elem_bielec
hij = diag_H_mat_elem_bielec(key_i,Nint)
end select
end

2
src/dft_utils_one_body/NEED
View File

@ -2,3 +2,5 @@ density_for_dft
dft_utils_on_grid
mo_one_e_integrals
mo_two_e_integrals
ao_one_e_integrals
ao_two_e_integrals

8
src/dft_utils_one_body/README.rst
View File

@ -2,11 +2,3 @@
RSDFT_Utils
===========
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

68
src/dft_utils_one_body/e_c_e_x_and_potentials_mo.irp.f → src/dft_utils_one_body/e_c_e_x_and_pot_general_prov.irp.f
View File

@ -5,15 +5,15 @@
&BEGIN_PROVIDER [double precision, potential_c_beta_ao,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! alpha/beta exchange/correlation potentials on the AO basis
! general providers for the alpha/beta exchange/correlation potentials on the AO basis
END_DOC
if(trim(exchange_functional)=="short_range_LDA")then
potential_x_alpha_ao = potential_x_alpha_ao_LDA
potential_x_beta_ao = potential_x_beta_ao_LDA
potential_x_alpha_ao = potential_sr_x_alpha_ao_LDA
potential_x_beta_ao = potential_sr_x_beta_ao_LDA
else if(exchange_functional.EQ."short_range_PBE")then
potential_x_alpha_ao = potential_x_alpha_ao_PBE
potential_x_beta_ao = potential_x_beta_ao_PBE
potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE
potential_x_beta_ao = potential_sr_x_beta_ao_PBE
else if(exchange_functional.EQ."None")then
potential_x_alpha_ao = 0.d0
potential_x_beta_ao = 0.d0
@ -24,11 +24,11 @@
endif
if(trim(correlation_functional)=="short_range_LDA")then
potential_c_alpha_ao = potential_c_alpha_ao_LDA
potential_c_beta_ao = potential_c_beta_ao_LDA
potential_c_alpha_ao = potential_sr_c_alpha_ao_LDA
potential_c_beta_ao = potential_sr_c_beta_ao_LDA
else if(correlation_functional.EQ."short_range_PBE")then
potential_c_alpha_ao = potential_c_alpha_ao_PBE
potential_c_beta_ao = potential_c_beta_ao_PBE
potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE
potential_c_beta_ao = potential_sr_c_beta_ao_PBE
else if(correlation_functional.EQ."None")then
potential_c_alpha_ao = 0.d0
potential_c_beta_ao = 0.d0
@ -51,7 +51,7 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, potential_c_beta_mo,(mo_tot_num,mo_tot_num,N_states)]
implicit none
BEGIN_DOC
! alpha/beta exchange/correlation potentials on the MO basis
! general providers for the alpha/beta exchange/correlation potentials on the MO basis
END_DOC
integer :: istate
do istate = 1, N_states
@ -92,12 +92,15 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, energy_x, (N_states)]
&BEGIN_PROVIDER [double precision, energy_c, (N_states)]
implicit none
BEGIN_DOC
! correlation and exchange energies general providers.
END_DOC
if(trim(exchange_functional)=="short_range_LDA")then
energy_x = energy_x_LDA
energy_x = energy_x_LDA
energy_x = energy_sr_x_LDA
energy_x = energy_sr_x_LDA
else if(exchange_functional.EQ."short_range_PBE")then
energy_x = energy_x_PBE
energy_x = energy_x_PBE
energy_x = energy_sr_x_PBE
energy_x = energy_sr_x_PBE
else if(exchange_functional.EQ."None")then
energy_x = 0.d0
energy_x = 0.d0
@ -108,11 +111,11 @@ END_PROVIDER
endif
if(trim(correlation_functional)=="short_range_LDA")then
energy_c = energy_c_LDA
energy_c = energy_c_LDA
energy_c = energy_sr_c_LDA
energy_c = energy_sr_c_LDA
else if(correlation_functional.EQ."short_range_PBE")then
energy_c = energy_c_PBE
energy_c = energy_c_PBE
energy_c = energy_sr_c_PBE
energy_c = energy_sr_c_PBE
else if(correlation_functional.EQ."None")then
energy_c = 0.d0
energy_c = 0.d0
@ -123,3 +126,32 @@ END_PROVIDER
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, Trace_v_xc, (N_states)]
&BEGIN_PROVIDER [double precision, Trace_v_H, (N_states)]
&BEGIN_PROVIDER [double precision, Trace_v_Hxc, (N_states)]
implicit none
integer :: i,j,istate
double precision :: dm
BEGIN_DOC
! Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
! Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
! Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
END_DOC
do istate = 1, N_states
Trace_v_xc(istate) = 0.d0
Trace_v_H(istate) = 0.d0
do i = 1, mo_tot_num
do j = 1, mo_tot_num
Trace_v_xc(istate) += (potential_x_alpha_mo(j,i,istate) + potential_c_alpha_mo(j,i,istate)) * one_body_dm_mo_alpha_for_dft(j,i,istate)
Trace_v_xc(istate) += (potential_x_beta_mo(j,i,istate) + potential_c_beta_mo(j,i,istate) ) * one_body_dm_mo_beta_for_dft(j,i,istate)
dm = one_body_dm_mo_alpha_for_dft(j,i,istate) + one_body_dm_mo_beta_for_dft(j,i,istate)
Trace_v_H(istate) += dm * short_range_Hartree_operator(j,i,istate)
enddo
enddo
Trace_v_Hxc(istate) = Trace_v_xc(istate) + Trace_v_H(istate)
enddo
END_PROVIDER

86
src/dft_utils_one_body/e_c_e_x_specific_prov.irp.f Normal file
View File

@ -0,0 +1,86 @@
BEGIN_PROVIDER[double precision, energy_x_LDA, (N_states) ]
&BEGIN_PROVIDER[double precision, energy_c_LDA, (N_states) ]
implicit none
BEGIN_DOC
! exchange/correlation energy with the short range LDA functional
END_DOC
integer :: istate,i,j
double precision :: r(3)
double precision :: mu,weight
double precision :: e_c,vc_a,vc_b,e_x,vx_a,vx_b
double precision, allocatable :: rhoa(:),rhob(:)
allocate(rhoa(N_states), rhob(N_states))
energy_x_LDA = 0.d0
energy_c_LDA = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight=final_weight_functions_at_final_grid_points(i)
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
rhob(istate) = one_body_dm_beta_at_r(i,istate)
call ec_LDA(rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
call ex_LDA(rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
energy_x_LDA(istate) += weight * e_x
energy_c_LDA(istate) += weight * e_c
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, energy_x_PBE, (N_states) ]
&BEGIN_PROVIDER[double precision, energy_c_PBE, (N_states) ]
implicit none
BEGIN_DOC
! exchange/correlation energy with the short range PBE functional
END_DOC
integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:)
double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
energy_x_PBE = 0.d0
energy_c_PBE = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight=final_weight_functions_at_final_grid_points(i)
rho_a(istate) = one_body_dm_alpha_and_grad_at_r(4,i,istate)
rho_b(istate) = one_body_dm_beta_and_grad_at_r(4,i,istate)
grad_rho_a(1:3,istate) = one_body_dm_alpha_and_grad_at_r(1:3,i,istate)
grad_rho_b(1:3,istate) = one_body_dm_beta_and_grad_at_r(1:3,i,istate)
grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0
do m = 1, 3
grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
enddo
! inputs
call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
energy_x_PBE += ex * weight
energy_c_PBE += ec * weight
enddo
enddo
END_PROVIDER

5
src/dft_utils_one_body/mu_erf_dft.irp.f Normal file
View File

@ -0,0 +1,5 @@
BEGIN_PROVIDER [double precision, mu_erf_dft]
implicit none
mu_erf_dft = mu_erf
END_PROVIDER

6
src/dft_utils_one_body/one_body_psi_energy.irp.f → src/dft_utils_one_body/one_body_psi_energy_dft.irp.f
View File

@ -17,13 +17,15 @@
enddo
enddo
enddo
accu = 0.d0
do i = 1, N_states
do j = 1, mo_tot_num
accu += one_body_dm_mo_alpha_for_dft(j,j,i) + one_body_dm_mo_beta_for_dft(j,j,i)
enddo
accu = (elec_alpha_num + elec_beta_num ) / accu
psi_energy_h_core(i) = psi_dft_energy_h_core(i) * accu
psi_dft_energy_kinetic(i) = psi_dft_energy_kinetic(i) * accu
psi_dft_energy_nuclear_elec(i) = psi_dft_energy_nuclear_elec(i) * accu
psi_dft_energy_h_core(i) = psi_dft_energy_nuclear_elec(i) + psi_dft_energy_kinetic(i)
enddo
END_PROVIDER

272
src/dft_utils_one_body/potentials_ao_on_grids.irp.f
View File

@ -1,272 +0,0 @@
BEGIN_PROVIDER[double precision, aos_vc_alpha_LDA_w, (n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_vc_beta_LDA_w, (n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_vx_alpha_LDA_w, (n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_vx_beta_LDA_w, (n_points_final_grid,ao_num,N_states)]
implicit none
BEGIN_DOC
! aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
END_DOC
integer :: istate,i,j
double precision :: r(3)
double precision :: mu,weight
double precision :: e_c,vc_a,vc_b,e_x,vx_a,vx_b
double precision, allocatable :: rhoa(:),rhob(:)
allocate(rhoa(N_states), rhob(N_states))
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight=final_weight_functions_at_final_grid_points(i)
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
rhob(istate) = one_body_dm_beta_at_r(i,istate)
call ec_LDA_sr(mu_erf,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
call ex_LDA_sr(mu_erf,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
do j =1, ao_num
aos_vc_alpha_LDA_w(i,j,istate) = vc_a * aos_in_r_array(j,i)*weight
aos_vc_beta_LDA_w(i,j,istate) = vc_b * aos_in_r_array(j,i)*weight
aos_vx_alpha_LDA_w(i,j,istate) = vx_a * aos_in_r_array(j,i)*weight
aos_vx_beta_LDA_w(i,j,istate) = vx_b * aos_in_r_array(j,i)*weight
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, energy_x_LDA, (N_states) ]
&BEGIN_PROVIDER[double precision, energy_c_LDA, (N_states) ]
implicit none
BEGIN_DOC
! exchange/correlation energy with the short range LDA functional
END_DOC
integer :: istate,i,j
double precision :: r(3)
double precision :: mu,weight
double precision :: e_c,vc_a,vc_b,e_x,vx_a,vx_b
double precision, allocatable :: rhoa(:),rhob(:)
allocate(rhoa(N_states), rhob(N_states))
energy_x_LDA = 0.d0
energy_c_LDA = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight=final_weight_functions_at_final_grid_points(i)
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
rhob(istate) = one_body_dm_beta_at_r(i,istate)
call ec_LDA_sr(mu_erf,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
call ex_LDA_sr(mu_erf,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
energy_x_LDA(istate) += weight * e_x
energy_c_LDA(istate) += weight * e_c
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_x_alpha_ao_LDA,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_x_beta_ao_LDA,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_LDA,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_ao_LDA,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
END_DOC
integer :: istate
double precision :: wall_1,wall_2
call wall_time(wall_1)
do istate = 1, N_states
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_vc_alpha_LDA_w(1,1,istate),n_points_final_grid,0.d0,potential_c_alpha_ao_LDA(1,1,istate),ao_num)
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_vc_beta_LDA_w(1,1,istate) ,n_points_final_grid,0.d0,potential_c_beta_ao_LDA(1,1,istate),ao_num)
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_vx_alpha_LDA_w(1,1,istate),n_points_final_grid,0.d0,potential_x_alpha_ao_LDA(1,1,istate),ao_num)
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_vx_beta_LDA_w(1,1,istate) ,n_points_final_grid,0.d0,potential_x_beta_ao_LDA(1,1,istate),ao_num)
enddo
call wall_time(wall_2)
print*,'time to provide potential_x/c_alpha/beta_ao_LDA = ',wall_2 - wall_1
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, aos_dvx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dvx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
implicit none
BEGIN_DOC
! aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
END_DOC
integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:)
double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight=final_weight_functions_at_final_grid_points(i)
rho_a(istate) = one_body_dm_alpha_and_grad_at_r(4,i,istate)
rho_b(istate) = one_body_dm_beta_and_grad_at_r(4,i,istate)
grad_rho_a(1:3,istate) = one_body_dm_alpha_and_grad_at_r(1:3,i,istate)
grad_rho_b(1:3,istate) = one_body_dm_beta_and_grad_at_r(1:3,i,istate)
grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0
do m = 1, 3
grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
enddo
! inputs
call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
vx_rho_a(istate) *= weight
vc_rho_a(istate) *= weight
vx_rho_b(istate) *= weight
vc_rho_b(istate) *= weight
do m= 1,3
contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
enddo
do j = 1, ao_num
aos_vc_alpha_PBE_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
aos_vc_beta_PBE_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
aos_vx_alpha_PBE_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
aos_vx_beta_PBE_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
do m = 1,3
aos_dvc_alpha_PBE_w(j,i,m,istate) = contrib_grad_ca(m,istate) * aos_in_r_array(j,i)
aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_in_r_array(j,i)
aos_dvx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i)
aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i)
grad_aos_dvc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array(j,i,m)
grad_aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array(j,i,m)
grad_aos_dvx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array(j,i,m)
grad_aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, energy_x_PBE, (N_states) ]
&BEGIN_PROVIDER[double precision, energy_c_PBE, (N_states) ]
implicit none
BEGIN_DOC
! exchange/correlation energy with the short range PBE functional
END_DOC
integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:)
double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
energy_x_PBE = 0.d0
energy_c_PBE = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight=final_weight_functions_at_final_grid_points(i)
rho_a(istate) = one_body_dm_alpha_and_grad_at_r(4,i,istate)
rho_b(istate) = one_body_dm_beta_and_grad_at_r(4,i,istate)
grad_rho_a(1:3,istate) = one_body_dm_alpha_and_grad_at_r(1:3,i,istate)
grad_rho_b(1:3,istate) = one_body_dm_beta_and_grad_at_r(1:3,i,istate)
grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0
do m = 1, 3
grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
enddo
! inputs
call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
energy_x_PBE += ex * weight
energy_c_PBE += ec * weight
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_x_alpha_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_x_beta_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
END_DOC
integer :: istate, m
double precision :: wall_1,wall_2
call wall_time(wall_1)
potential_c_alpha_ao_PBE = 0.d0
potential_x_alpha_ao_PBE = 0.d0
potential_c_beta_ao_PBE = 0.d0
potential_x_beta_ao_PBE = 0.d0
do istate = 1, N_states
! correlation alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_vc_alpha_PBE_w(1,1,istate),size(aos_vc_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_c_alpha_ao_PBE(1,1,istate),size(potential_c_alpha_ao_PBE,1))
! correlation beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_vc_beta_PBE_w(1,1,istate),size(aos_vc_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_c_beta_ao_PBE(1,1,istate),size(potential_c_beta_ao_PBE,1))
! exchange alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_vx_alpha_PBE_w(1,1,istate),size(aos_vx_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_x_alpha_ao_PBE(1,1,istate),size(potential_x_alpha_ao_PBE,1))
! exchange beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_vx_beta_PBE_w(1,1,istate),size(aos_vx_beta_PBE_w,1), aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_x_beta_ao_PBE(1,1,istate), size(potential_x_beta_ao_PBE,1))
do m= 1,3
! correlation alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvc_alpha_PBE_w(1,1,m,istate),size(aos_dvc_alpha_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_c_alpha_ao_PBE(1,1,istate),size(potential_c_alpha_ao_PBE,1))
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvc_alpha_PBE_w(1,1,m,istate),size(grad_aos_dvc_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_c_alpha_ao_PBE(1,1,istate),size(potential_c_alpha_ao_PBE,1))
! correlation beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvc_beta_PBE_w(1,1,m,istate),size(aos_dvc_beta_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_c_beta_ao_PBE(1,1,istate),size(potential_c_beta_ao_PBE,1))
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvc_beta_PBE_w(1,1,m,istate),size(grad_aos_dvc_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_c_beta_ao_PBE(1,1,istate),size(potential_c_beta_ao_PBE,1))
! exchange alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvx_alpha_PBE_w(1,1,m,istate),size(aos_dvx_alpha_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_x_alpha_ao_PBE(1,1,istate),size(potential_x_alpha_ao_PBE,1))
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvx_alpha_PBE_w(1,1,m,istate),size(grad_aos_dvx_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_x_alpha_ao_PBE(1,1,istate),size(potential_x_alpha_ao_PBE,1))
! exchange beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvx_beta_PBE_w(1,1,m,istate),size(aos_dvx_beta_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_x_beta_ao_PBE(1,1,istate),size(potential_x_beta_ao_PBE,1))
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvx_beta_PBE_w(1,1,m,istate),size(grad_aos_dvx_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_x_beta_ao_PBE(1,1,istate),size(potential_x_beta_ao_PBE,1))
enddo
enddo
call wall_time(wall_2)
END_PROVIDER

57
src/dft_utils_one_body/short_range_coulomb.irp.f
View File

@ -37,7 +37,6 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, effective_one_e_potential, (mo_tot_num, mo_tot_num,N_states)]
&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin, (mo_tot_num, mo_tot_num,N_states)]
&BEGIN_PROVIDER [double precision, shifted_effective_one_e_potential_without_kin, (mo_tot_num, mo_tot_num,N_states)]
implicit none
integer :: i,j,istate
effective_one_e_potential = 0.d0
@ -56,63 +55,9 @@ END_PROVIDER
effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_nucl_elec_integral(i,j) &
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
shifted_effective_one_e_potential_without_kin(j,i,istate) = effective_one_e_potential_without_kin(j,i,istate)
enddo
enddo
do i = 1, mo_tot_num
shifted_effective_one_e_potential_without_kin(i,i,istate) += shifting_constant(istate)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, Fock_matrix_expectation_value]
implicit none
call get_average(effective_one_e_potential,one_body_dm_average_mo_for_dft,Fock_matrix_expectation_value)
END_PROVIDER
BEGIN_PROVIDER [double precision, Trace_v_xc, (N_states)]
&BEGIN_PROVIDER [double precision, Trace_v_H, (N_states)]
&BEGIN_PROVIDER [double precision, Trace_v_Hxc, (N_states)]
implicit none
integer :: i,j,istate
double precision :: dm
BEGIN_DOC
! Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
! Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
! Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
END_DOC
do istate = 1, N_states
Trace_v_xc(istate) = 0.d0
Trace_v_H(istate) = 0.d0
do i = 1, mo_tot_num
do j = 1, mo_tot_num
Trace_v_xc(istate) += (potential_x_alpha_mo(j,i,istate) + potential_c_alpha_mo(j,i,istate)) * one_body_dm_mo_alpha_for_dft(j,i,istate)
Trace_v_xc(istate) += (potential_x_beta_mo(j,i,istate) + potential_c_beta_mo(j,i,istate) ) * one_body_dm_mo_beta_for_dft(j,i,istate)
dm = one_body_dm_mo_alpha_for_dft(j,i,istate) + one_body_dm_mo_beta_for_dft(j,i,istate)
Trace_v_H(istate) += dm * short_range_Hartree_operator(j,i,istate)
enddo
enddo
Trace_v_Hxc(istate) = Trace_v_xc(istate) + Trace_v_H(istate)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, DFT_one_e_energy_potential, (mo_tot_num, mo_tot_num,N_states)]
implicit none
integer :: i,j,istate
BEGIN_DOC
! one_e_energy_potential(i,j) = <i|h_{core}|j> + \int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}
! If one take the expectation value over Psi, one gets the total one body energy
END_DOC
do istate = 1, N_states
do i = 1, mo_tot_num
do j = 1, mo_tot_num
DFT_one_e_energy_potential(j,i,istate) = mo_nucl_elec_integral(j,i) + mo_kinetic_integral(j,i) + short_range_Hartree_operator(j,i,istate) * 0.5d0
enddo
enddo
enddo
END_PROVIDER

86
src/dft_utils_one_body/sr_e_c_e_x_specific_prov.irp.f Normal file
View File

@ -0,0 +1,86 @@
BEGIN_PROVIDER[double precision, energy_sr_x_LDA, (N_states) ]
&BEGIN_PROVIDER[double precision, energy_sr_c_LDA, (N_states) ]
implicit none
BEGIN_DOC
! exchange/correlation energy with the short range LDA functional
END_DOC
integer :: istate,i,j
double precision :: r(3)
double precision :: mu,weight
double precision :: e_c,vc_a,vc_b,e_x,vx_a,vx_b
double precision, allocatable :: rhoa(:),rhob(:)
allocate(rhoa(N_states), rhob(N_states))
energy_sr_x_LDA = 0.d0
energy_sr_c_LDA = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight=final_weight_functions_at_final_grid_points(i)
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
rhob(istate) = one_body_dm_beta_at_r(i,istate)
call ec_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
call ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
energy_sr_x_LDA(istate) += weight * e_x
energy_sr_c_LDA(istate) += weight * e_c
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, energy_sr_x_PBE, (N_states) ]
&BEGIN_PROVIDER[double precision, energy_sr_c_PBE, (N_states) ]
implicit none
BEGIN_DOC
! exchange/correlation energy with the short range PBE functional
END_DOC
integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:)
double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
energy_sr_x_PBE = 0.d0
energy_sr_c_PBE = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight=final_weight_functions_at_final_grid_points(i)
rho_a(istate) = one_body_dm_alpha_and_grad_at_r(4,i,istate)
rho_b(istate) = one_body_dm_beta_and_grad_at_r(4,i,istate)
grad_rho_a(1:3,istate) = one_body_dm_alpha_and_grad_at_r(1:3,i,istate)
grad_rho_b(1:3,istate) = one_body_dm_beta_and_grad_at_r(1:3,i,istate)
grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0
do m = 1, 3
grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
enddo
! inputs
call GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
energy_sr_x_PBE += ex * weight
energy_sr_c_PBE += ec * weight
enddo
enddo
END_PROVIDER

188
src/dft_utils_one_body/sr_potentials_ao_specific_prov.irp.f Normal file
View File

@ -0,0 +1,188 @@
BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_LDA_w, (n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_LDA_w, (n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_LDA_w, (n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_LDA_w, (n_points_final_grid,ao_num,N_states)]
implicit none
BEGIN_DOC
! aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)
END_DOC
integer :: istate,i,j
double precision :: r(3)
double precision :: mu,weight
double precision :: e_c,sr_vc_a,sr_vc_b,e_x,sr_vx_a,sr_vx_b
double precision, allocatable :: rhoa(:),rhob(:)
allocate(rhoa(N_states), rhob(N_states))
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight=final_weight_functions_at_final_grid_points(i)
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
rhob(istate) = one_body_dm_beta_at_r(i,istate)
call ec_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
do j =1, ao_num
aos_sr_vc_alpha_LDA_w(i,j,istate) = sr_vc_a * aos_in_r_array(j,i)*weight
aos_sr_vc_beta_LDA_w(i,j,istate) = sr_vc_b * aos_in_r_array(j,i)*weight
aos_sr_vx_alpha_LDA_w(i,j,istate) = sr_vx_a * aos_in_r_array(j,i)*weight
aos_sr_vx_beta_LDA_w(i,j,istate) = sr_vx_b * aos_in_r_array(j,i)*weight
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_LDA,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_LDA,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_LDA,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_LDA,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
END_DOC
integer :: istate
double precision :: wall_1,wall_2
call wall_time(wall_1)
do istate = 1, N_states
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_sr_vc_alpha_LDA_w(1,1,istate),n_points_final_grid,0.d0,potential_sr_c_alpha_ao_LDA(1,1,istate),ao_num)
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_sr_vc_beta_LDA_w(1,1,istate) ,n_points_final_grid,0.d0,potential_sr_c_beta_ao_LDA(1,1,istate),ao_num)
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_sr_vx_alpha_LDA_w(1,1,istate),n_points_final_grid,0.d0,potential_sr_x_alpha_ao_LDA(1,1,istate),ao_num)
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_sr_vx_beta_LDA_w(1,1,istate) ,n_points_final_grid,0.d0,potential_sr_x_beta_ao_LDA(1,1,istate),ao_num)
enddo
call wall_time(wall_2)
print*,'time to provide potential_sr_x/c_alpha/beta_ao_LDA = ',wall_2 - wall_1
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
implicit none
BEGIN_DOC
! aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
END_DOC
integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:)
double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
double precision, allocatable :: sr_vc_rho_a(:), sr_vc_rho_b(:), sr_vx_rho_a(:), sr_vx_rho_b(:)
double precision, allocatable :: sr_vx_grad_rho_a_2(:), sr_vx_grad_rho_b_2(:), sr_vx_grad_rho_a_b(:), sr_vc_grad_rho_a_2(:), sr_vc_grad_rho_b_2(:), sr_vc_grad_rho_a_b(:)
allocate(sr_vc_rho_a(N_states), sr_vc_rho_b(N_states), sr_vx_rho_a(N_states), sr_vx_rho_b(N_states))
allocate(sr_vx_grad_rho_a_2(N_states), sr_vx_grad_rho_b_2(N_states), sr_vx_grad_rho_a_b(N_states), sr_vc_grad_rho_a_2(N_states), sr_vc_grad_rho_b_2(N_states), sr_vc_grad_rho_a_b(N_states))
allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight=final_weight_functions_at_final_grid_points(i)
rho_a(istate) = one_body_dm_alpha_and_grad_at_r(4,i,istate)
rho_b(istate) = one_body_dm_beta_and_grad_at_r(4,i,istate)
grad_rho_a(1:3,istate) = one_body_dm_alpha_and_grad_at_r(1:3,i,istate)
grad_rho_b(1:3,istate) = one_body_dm_beta_and_grad_at_r(1:3,i,istate)
grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0
do m = 1, 3
grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
enddo
! inputs
call GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,sr_vx_rho_a,sr_vx_rho_b,sr_vx_grad_rho_a_2,sr_vx_grad_rho_b_2,sr_vx_grad_rho_a_b, & ! outputs correlation
ec,sr_vc_rho_a,sr_vc_rho_b,sr_vc_grad_rho_a_2,sr_vc_grad_rho_b_2,sr_vc_grad_rho_a_b )
sr_vx_rho_a(istate) *= weight
sr_vc_rho_a(istate) *= weight
sr_vx_rho_b(istate) *= weight
sr_vc_rho_b(istate) *= weight
do m= 1,3
contrib_grad_ca(m,istate) = weight * (2.d0 * sr_vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + sr_vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
contrib_grad_xa(m,istate) = weight * (2.d0 * sr_vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + sr_vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
contrib_grad_cb(m,istate) = weight * (2.d0 * sr_vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + sr_vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
contrib_grad_xb(m,istate) = weight * (2.d0 * sr_vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + sr_vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
enddo
do j = 1, ao_num
aos_sr_vc_alpha_PBE_w(j,i,istate) = sr_vc_rho_a(istate) * aos_in_r_array(j,i)
aos_sr_vc_beta_PBE_w (j,i,istate) = sr_vc_rho_b(istate) * aos_in_r_array(j,i)
aos_sr_vx_alpha_PBE_w(j,i,istate) = sr_vx_rho_a(istate) * aos_in_r_array(j,i)
aos_sr_vx_beta_PBE_w (j,i,istate) = sr_vx_rho_b(istate) * aos_in_r_array(j,i)
do m = 1,3
aos_dsr_vc_alpha_PBE_w(j,i,m,istate) = contrib_grad_ca(m,istate) * aos_in_r_array(j,i)
aos_dsr_vc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_in_r_array(j,i)
aos_dsr_vx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i)
aos_dsr_vx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i)
grad_aos_dsr_vc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array(j,i,m)
grad_aos_dsr_vc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array(j,i,m)
grad_aos_dsr_vx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array(j,i,m)
grad_aos_dsr_vx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
END_DOC
integer :: istate, m
double precision :: wall_1,wall_2
call wall_time(wall_1)
potential_sr_c_alpha_ao_PBE = 0.d0
potential_sr_x_alpha_ao_PBE = 0.d0
potential_sr_c_beta_ao_PBE = 0.d0
potential_sr_x_beta_ao_PBE = 0.d0
do istate = 1, N_states
! correlation alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_sr_vc_alpha_PBE_w(1,1,istate),size(aos_sr_vc_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1))
! correlation beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_sr_vc_beta_PBE_w(1,1,istate),size(aos_sr_vc_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1))
! exchange alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_sr_vx_alpha_PBE_w(1,1,istate),size(aos_sr_vx_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1))
! exchange beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_sr_vx_beta_PBE_w(1,1,istate),size(aos_sr_vx_beta_PBE_w,1), aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_sr_x_beta_ao_PBE(1,1,istate), size(potential_sr_x_beta_ao_PBE,1))
do m= 1,3
! correlation alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dsr_vc_alpha_PBE_w(1,1,m,istate),size(aos_dsr_vc_alpha_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1))
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dsr_vc_alpha_PBE_w(1,1,m,istate),size(grad_aos_dsr_vc_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1))
! correlation beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dsr_vc_beta_PBE_w(1,1,m,istate),size(aos_dsr_vc_beta_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1))
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dsr_vc_beta_PBE_w(1,1,m,istate),size(grad_aos_dsr_vc_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1))
! exchange alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dsr_vx_alpha_PBE_w(1,1,m,istate),size(aos_dsr_vx_alpha_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1))
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dsr_vx_alpha_PBE_w(1,1,m,istate),size(grad_aos_dsr_vx_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1))
! exchange beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dsr_vx_beta_PBE_w(1,1,m,istate),size(aos_dsr_vx_beta_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_sr_x_beta_ao_PBE(1,1,istate),size(potential_sr_x_beta_ao_PBE,1))
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dsr_vx_beta_PBE_w(1,1,m,istate),size(grad_aos_dsr_vx_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_sr_x_beta_ao_PBE(1,1,istate),size(potential_sr_x_beta_ao_PBE,1))
enddo
enddo
call wall_time(wall_2)
END_PROVIDER

59
src/dft_utils_one_body/utils.irp.f
View File

@ -1,5 +1,5 @@
subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
implicit none
@ -10,7 +10,7 @@ subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho
double precision :: r2(3),dr2(3), local_potential,r12,dx2,mu
do istate = 1, N_states
if(exchange_functional.EQ."short_range_PBE")then
call ex_pbe_sr(mu_erf,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
call ex_pbe_sr(mu_erf_dft,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
else if(exchange_functional.EQ."None")then
ex = 0.d0
vx_rho_a = 0.d0
@ -30,7 +30,60 @@ subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho
call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
call ec_pbe_sr(mu_erf,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
else if(correlation_functional.EQ."None")then
ec = 0.d0
vc_rho_a = 0.d0
vc_rho_b = 0.d0
vc_grad_rho_a_2 = 0.d0
vc_grad_rho_a_b = 0.d0
vc_grad_rho_b_2 = 0.d0
else
print*, 'Correlation functional required does not exist ...'
print*, 'correlation_functional',correlation_functional
stop
endif
enddo
end
subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
implicit none
double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states)
double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states)
integer :: istate
double precision :: r2(3),dr2(3), local_potential,r12,dx2,mu
double precision :: mu_local
mu_local = 1.d+9
do istate = 1, N_states
if(exchange_functional.EQ."short_range_PBE")then
call ex_pbe_sr(mu_local,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
else if(exchange_functional.EQ."None")then
ex = 0.d0
vx_rho_a = 0.d0
vx_rho_b = 0.d0
vx_grad_rho_a_2 = 0.d0
vx_grad_rho_a_b = 0.d0
vx_grad_rho_b_2 = 0.d0
else
print*, 'Exchange functional required does not exist ...'
print*,'exchange_functional',exchange_functional
stop
endif
double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
if(correlation_functional.EQ."short_range_PBE")then
! convertion from (alpha,beta) formalism to (closed, open) formalism
call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
call ec_pbe_sr(mu_local,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))

2
src/dft_utils_two_body/INSTALL.cfg Normal file
View File

@ -0,0 +1,2 @@
[scripts]
qp_cipsi_rsh

3
src/dft_utils_two_body/NEED Normal file
View File

@ -0,0 +1,3 @@
dft_utils_one_body
determinants
davidson_undressed

44
src/dft_utils_two_body/mr_dft_energy.irp.f Normal file
View File

@ -0,0 +1,44 @@
BEGIN_PROVIDER [double precision, electronic_energy_mr_dft, (N_states)]
implicit none
BEGIN_DOC
! Energy for the multi determinantal DFT calculation
END_DOC
print*,'You are using a variational method which uses the wave function stored in the EZFIO folder'
electronic_energy_mr_dft = total_range_separated_electronic_energy
END_PROVIDER
subroutine print_variational_energy_dft
implicit none
print*,'/////////////////////////'
print*, '****************************************'
print*,'///////////////////'
print*, ' Regular range separated DFT energy '
write(*, '(A22,X,F32.10)') 'mu_erf = ',mu_erf
write(*, '(A22,X,F16.10)') 'TOTAL ENERGY = ',electronic_energy_mr_dft+nuclear_repulsion
print*, ''
print*, 'Component of the energy ....'
print*, ''
write(*, '(A22,X,F16.10)') 'nuclear_repulsion = ',nuclear_repulsion
write(*, '(A22,X,F16.10)') 'psi_energy_erf = ',psi_energy_erf
write(*, '(A22,X,F16.10)') 'psi_dft_energy_h_cor= ',psi_dft_energy_h_core
write(*, '(A22,X,F16.10)') 'short_range_Hartree = ',short_range_Hartree
write(*, '(A22,X,F16.10)') 'two_elec_energy = ',two_elec_energy_dft
write(*, '(A22,X,F16.10)') 'energy_x = ',energy_x
write(*, '(A22,X,F16.10)') 'energy_c = ',energy_c
write(*, '(A22,X,F16.10)') 'E_xc = ',energy_x + energy_c
write(*, '(A22,X,F16.10)') 'E_Hxc = ',energy_x + energy_c + short_range_Hartree
print*, ''
print*, '****************************************'
print*, ''
write(*, '(A22,X,F16.10)') 'Approx eigenvalue = ',electronic_energy_mr_dft+nuclear_repulsion + Trace_v_Hxc - (short_range_Hartree + energy_x + energy_c)
write(*, '(A22,X,F16.10)') 'Trace_v_xc = ',Trace_v_xc
write(*, '(A22,X,F16.10)') 'Trace_v_Hxc = ',Trace_v_Hxc
write(*, '(A22,X,F16.10)') '<Psi| H | Psi> = ',psi_energy
write(*, '(A22,X,F16.10)') 'psi_energy_bielec = ',psi_energy_bielec
write(*, '(A22,X,F16.10)') 'psi_energy_h_core = ',psi_energy_h_core
end

16
src/dft_utils_two_body/print_rsdft_variational_energy.irp.f Normal file
View File

@ -0,0 +1,16 @@
program DFT_Utils_two_body_main
implicit none
read_wf = .true.
touch read_wf
disk_access_mo_one_integrals = "None"
touch disk_access_mo_one_integrals
disk_access_mo_integrals = "None"
touch disk_access_mo_integrals
disk_access_ao_integrals = "None"
touch disk_access_ao_integrals
density_for_dft = "WFT"
touch density_for_dft
call print_variational_energy_dft
end

81
src/dft_utils_two_body/psi_energy_erf.irp.f Normal file
View File

@ -0,0 +1,81 @@
BEGIN_PROVIDER [ double precision, psi_energy_erf, (N_states) ]
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <Psi|W_{ee}^{lr}|Psi>/<Psi|Psi>
!
END_DOC
integer :: i
call u_0_H_u_0_erf(psi_energy_erf,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
do i=N_det+1,N_states
psi_energy_erf(i) = 0.d0
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_energy_h_core_and_sr_hartree, (N_states) ]
implicit none
BEGIN_DOC
! psi_energy_h_core = <Psi| h_{core} + v_{H}^{sr}|Psi>
END_DOC
psi_energy_h_core_and_sr_hartree = psi_energy_h_core + short_range_Hartree
END_PROVIDER
BEGIN_PROVIDER [ double precision, total_range_separated_electronic_energy, (N_states) ]
implicit none
BEGIN_DOC
! Total_range_separated_electronic_energy = <Psi| h_{core} |Psi> + (1/2) <Psi| v_{H}^{sr} |Psi> + <i|W_{ee}^{lr}|i> + E_{x} + E_{c}
END_DOC
total_range_separated_electronic_energy = psi_energy_h_core + short_range_Hartree + psi_energy_erf + energy_x + energy_c
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_elec_energy_dft, (N_states) ]
implicit none
BEGIN_DOC
! two_elec_energy_dft = (1/2) <Psi| v_{H}^{sr} |Psi> + <Psi|W_{ee}^{lr}|Psi>
END_DOC
two_elec_energy_dft = short_range_Hartree + psi_energy_erf
END_PROVIDER
BEGIN_PROVIDER [ double precision, ref_bitmask_energy_erf ]
&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy_erf ]
use bitmasks
implicit none
BEGIN_DOC
! Energy with the LONG RANGE INTERACTION of the reference bitmask used in Slater rules
END_DOC
integer :: occ(N_int*bit_kind_size,2)
integer :: i,j
call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
ref_bitmask_energy_erf = 0.d0
bi_elec_ref_bitmask_energy_erf = 0.d0
do j= 1, elec_alpha_num
do i = j+1, elec_alpha_num
bi_elec_ref_bitmask_energy_erf += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1))
ref_bitmask_energy_erf += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1))
enddo
enddo
do j= 1, elec_beta_num
do i = j+1, elec_beta_num
bi_elec_ref_bitmask_energy_erf += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2))
ref_bitmask_energy_erf += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2))
enddo
do i= 1, elec_alpha_num
bi_elec_ref_bitmask_energy_erf += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2))
ref_bitmask_energy_erf += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2))
enddo
enddo
END_PROVIDER

26
src/dft_utils_two_body/routines_save_integrals_dft.irp.f Normal file
View File

@ -0,0 +1,26 @@
subroutine save_one_e_effective_potential
implicit none
BEGIN_DOC
! used to save the effective_one_e_potential into the one-body integrals in the ezfio folder
! this effective_one_e_potential is computed with the current density
! and will couple the WFT with DFT for the next regular WFT calculation
END_DOC
call ezfio_set_mo_one_e_integrals_integral_nuclear(effective_one_e_potential_without_kin)
call ezfio_set_mo_one_e_integrals_integral_kinetic(mo_kinetic_integral)
print *, 'Effective DFT potential is written on disk on the mo_ne_integral integrals'
call ezfio_set_mo_one_e_integrals_disk_access_mo_one_integrals("Read")
end
subroutine write_all_integrals_for_mrdft
implicit none
BEGIN_DOC
! saves all integrals needed for RS-DFT-MRCI calculation: one-body effective potential and two-elec erf integrals
END_DOC
call save_one_e_effective_potential
call save_erf_bi_elec_integrals_mo
call save_erf_bi_elec_integrals_ao
end

226
src/dft_utils_two_body/slater_rules_erf.irp.f Normal file
View File

@ -0,0 +1,226 @@
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! THIS FILE CONTAINS EVERYTHING YOU NEED TO COMPUTE THE LONG RANGE PART OF THE INTERACTION
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine i_H_j_erf(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|W_{ee}^{lr}|j> where i and j are determinants
! and the W_{ee}^{lr} is the long range two-body interaction
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral_erf
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem_erf, phase,phase_2
integer :: n_occ_ab(2)
PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_map big_array_exchange_integrals_erf
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
hij = 0.d0
!DIR$ FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
integer :: spin
select case (degree)
case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
if(exc(1,1,1) == exc(1,2,2) )then
hij = phase * big_array_exchange_integrals_erf(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals_erf(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_mo_bielec_integral_erf( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_erf_map)
endif
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral_erf( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_erf_map) - &
get_mo_bielec_integral_erf( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_erf_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral_erf( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_erf_map) - &
get_mo_bielec_integral_erf( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_erf_map) )
endif
case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
spin = 1
do i = 1, n_occ_ab(1)
hij += -big_array_exchange_integrals_erf(occ(i,1),m,p) + big_array_coulomb_integrals_erf(occ(i,1),m,p)
enddo
do i = 1, n_occ_ab(2)
hij += big_array_coulomb_integrals_erf(occ(i,2),m,p)
enddo
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
spin = 2
do i = 1, n_occ_ab(2)
hij += -big_array_exchange_integrals_erf(occ(i,2),m,p) + big_array_coulomb_integrals_erf(occ(i,2),m,p)
enddo
do i = 1, n_occ_ab(1)
hij += big_array_coulomb_integrals_erf(occ(i,1),m,p)
enddo
endif
hij = hij * phase
case (0)
hij = diag_H_mat_elem_erf(key_i,Nint)
end select
end
double precision function diag_H_mat_elem_erf(key_i,Nint)
BEGIN_DOC
! returns <i|W_{ee}^{lr}|i> where |i> is a determinant and
! W_{ee}^{lr} is the two body long-range interaction
END_DOC
implicit none
integer(bit_kind), intent(in) :: key_i(N_int,2)
integer, intent(in) :: Nint
integer :: i,j
integer :: occ(Nint*bit_kind_size,2)
integer :: n_occ_ab(2)
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
diag_H_mat_elem_erf = 0.d0
! alpha - alpha
do i = 1, n_occ_ab(1)
do j = i+1, n_occ_ab(1)
diag_H_mat_elem_erf += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1))
enddo
enddo
! beta - beta
do i = 1, n_occ_ab(2)
do j = i+1, n_occ_ab(2)
diag_H_mat_elem_erf += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2))
enddo
enddo
! alpha - beta
do i = 1, n_occ_ab(1)
do j = 1, n_occ_ab(2)
diag_H_mat_elem_erf += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2))
enddo
enddo
end
subroutine i_H_j_mono_spin_erf(key_i,key_j,Nint,spin,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants differing by a single excitation
END_DOC
integer, intent(in) :: Nint, spin
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
integer :: exc(0:2,2)
double precision :: phase
PROVIDE big_array_exchange_integrals_erf mo_bielec_integrals_erf_in_map
call i_H_j_erf(key_i,key_j,Nint,hij)
end
subroutine i_H_j_double_spin_erf(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants differing by a same-spin double excitation
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint), key_j(Nint)
double precision, intent(out) :: hij
integer :: exc(0:2,2)
double precision :: phase
double precision, external :: get_mo_bielec_integral_erf
PROVIDE big_array_exchange_integrals_erf mo_bielec_integrals_erf_in_map
call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
hij = phase*(get_mo_bielec_integral_erf( &
exc(1,1), &
exc(2,1), &
exc(1,2), &
exc(2,2), mo_integrals_erf_map) - &
get_mo_bielec_integral_erf( &
exc(1,1), &
exc(2,1), &
exc(2,2), &
exc(1,2), mo_integrals_erf_map) )
end
subroutine i_H_j_double_alpha_beta_erf(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants differing by an opposite-spin double excitation
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
integer :: exc(0:2,2,2)
double precision :: phase, phase2
double precision, external :: get_mo_bielec_integral_erf
PROVIDE big_array_exchange_integrals_erf mo_bielec_integrals_erf_in_map
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
phase = phase*phase2
if (exc(1,1,1) == exc(1,2,2)) then
hij = phase * big_array_exchange_integrals_erf(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) == exc(1,1,2)) then
hij = phase * big_array_exchange_integrals_erf(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_mo_bielec_integral_erf( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_erf_map)
endif
end

482
src/dft_utils_two_body/u0_w_erf_u0.irp.f Normal file
View File

@ -0,0 +1,482 @@
subroutine u_0_H_u_0_erf(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <u_0|W_{ee}^{lr}|u_0>/<u_0|u_0>
!
! n : number of determinants
!
END_DOC
integer, intent(in) :: n,Nint, N_st, sze
double precision, intent(out) :: e_0(N_st)
double precision, intent(inout) :: u_0(sze,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision, allocatable :: v_0(:,:), s_0(:,:), u_1(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
allocate (v_0(sze,N_st),s_0(sze,N_st))
call H_S2_u_0_erf_nstates_openmp(v_0,s_0,u_0,N_st,sze)
double precision :: norm
do i=1,N_st
norm = u_dot_u(u_0(1,i),n)
if (norm /= 0.d0) then
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
else
e_0(i) = 0.d0
endif
enddo
deallocate (s_0, v_0)
end
subroutine H_S2_u_0_erf_nstates_openmp(v_0,s_0,u_0,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
!
! Assumes that the determinants are in psi_det
!
! istart, iend, ishift, istep are used in ZMQ parallelization.
END_DOC
integer, intent(in) :: N_st,sze
double precision, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st), u_0(sze,N_st)
integer :: k
double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
allocate(u_t(N_st,N_det),v_t(N_st,N_det),s_t(N_st,N_det))
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
enddo
v_t = 0.d0
s_t = 0.d0
call dtranspose( &
u_0, &
size(u_0, 1), &
u_t, &
size(u_t, 1), &
N_det, N_st)
call H_S2_u_0_erf_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t)
call dtranspose( &
v_t, &
size(v_t, 1), &
v_0, &
size(v_0, 1), &
N_st, N_det)
call dtranspose( &
s_t, &
size(s_t, 1), &
s_0, &
size(s_0, 1), &
N_st, N_det)
deallocate(v_t,s_t)
do k=1,N_st
call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
enddo
end
subroutine H_S2_u_0_erf_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
!
! Default should be 1,N_det,0,1
END_DOC
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
double precision, intent(in) :: u_t(N_st,N_det)
double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
PROVIDE ref_bitmask_energy_erf N_int short_range_Hartree
select case (N_int)
case (1)
call H_S2_u_0_erf_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
case (2)
call H_S2_u_0_erf_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
case (3)
call H_S2_u_0_erf_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
case (4)
call H_S2_u_0_erf_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
case default
call H_S2_u_0_erf_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
end select
end
BEGIN_TEMPLATE
subroutine H_S2_u_0_erf_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_t = H|u_t> and s_t = S^2 |u_t>
!
! Default should be 1,N_det,0,1
END_DOC
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
double precision, intent(in) :: u_t(N_st,N_det)
double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
double precision :: hij, sij
integer :: i,j,k,l
integer :: k_a, k_b, l_a, l_b, m_a, m_b
integer :: istate
integer :: krow, kcol, krow_b, kcol_b
integer :: lrow, lcol
integer :: mrow, mcol
integer(bit_kind) :: spindet($N_int)
integer(bit_kind) :: tmp_det($N_int,2)
integer(bit_kind) :: tmp_det2($N_int,2)
integer(bit_kind) :: tmp_det3($N_int,2)
integer(bit_kind), allocatable :: buffer(:,:)
integer :: n_doubles
integer, allocatable :: doubles(:)
integer, allocatable :: singles_a(:)
integer, allocatable :: singles_b(:)
integer, allocatable :: idx(:), idx0(:)
integer :: maxab, n_singles_a, n_singles_b, kcol_prev, nmax
integer*8 :: k8
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
allocate(idx0(maxab))
do i=1,maxab
idx0(i) = i
enddo
! Prepare the array of all alpha single excitations
! -------------------------------------------------
PROVIDE N_int nthreads_davidson
!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
!$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
!$OMP psi_bilinear_matrix_columns, &
!$OMP psi_det_alpha_unique, psi_det_beta_unique, &
!$OMP n_det_alpha_unique, n_det_beta_unique, N_int, &
!$OMP psi_bilinear_matrix_transp_rows, &
!$OMP psi_bilinear_matrix_transp_columns, &
!$OMP psi_bilinear_matrix_transp_order, N_st, &
!$OMP psi_bilinear_matrix_order_transp_reverse, &
!$OMP psi_bilinear_matrix_columns_loc, &
!$OMP psi_bilinear_matrix_transp_rows_loc, &
!$OMP istart, iend, istep, irp_here, v_t, s_t, &
!$OMP ishift, idx0, u_t, maxab) &
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
!$OMP lcol, lrow, l_a, l_b, &
!$OMP buffer, doubles, n_doubles, &
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
!$OMP singles_a, n_singles_a, singles_b, &
!$OMP n_singles_b, k8)
! Alpha/Beta double excitations
! =============================
allocate( buffer($N_int,maxab), &
singles_a(maxab), &
singles_b(maxab), &
doubles(maxab), &
idx(maxab))
kcol_prev=-1
ASSERT (iend <= N_det)
ASSERT (istart > 0)
ASSERT (istep > 0)
!$OMP DO SCHEDULE(dynamic,64)
do k_a=istart+ishift,iend,istep
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
if (kcol /= kcol_prev) then
call get_all_spin_singles_$N_int( &
psi_det_beta_unique, idx0, &
tmp_det(1,2), N_det_beta_unique, &
singles_b, n_singles_b)
endif
kcol_prev = kcol
! Loop over singly excited beta columns
! -------------------------------------
do i=1,n_singles_b
lcol = singles_b(i)
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
l_a = psi_bilinear_matrix_columns_loc(lcol)
ASSERT (l_a <= N_det)
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
ASSERT (l_a <= N_det)
idx(j) = l_a
l_a = l_a+1
enddo
j = j-1
call get_all_spin_singles_$N_int( &
buffer, idx, tmp_det(1,1), j, &
singles_a, n_singles_a )
! Loop over alpha singles
! -----------------------
do k = 1,n_singles_a
l_a = singles_a(k)
ASSERT (l_a <= N_det)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
call i_H_j_double_alpha_beta_erf(tmp_det,tmp_det2,$N_int,hij)
call get_s2(tmp_det,tmp_det2,$N_int,sij)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic,64)
do k_a=istart+ishift,iend,istep
! Single and double alpha excitations
! ===================================
! Initial determinant is at k_a in alpha-major representation
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
! Initial determinant is at k_b in beta-major representation
! ----------------------------------------------------------------------
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
spindet(1:$N_int) = tmp_det(1:$N_int,1)
! Loop inside the beta column to gather all the connected alphas
lcol = psi_bilinear_matrix_columns(k_a)
l_a = psi_bilinear_matrix_columns_loc(lcol)
do i=1,N_det_alpha_unique
if (l_a > N_det) exit
lcol = psi_bilinear_matrix_columns(l_a)
if (lcol /= kcol) exit
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
idx(i) = l_a
l_a = l_a+1
enddo
i = i-1
call get_all_spin_singles_and_doubles_$N_int( &
buffer, idx, spindet, i, &
singles_a, doubles, n_singles_a, n_doubles )
! Compute Hij for all alpha singles
! ----------------------------------
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
do i=1,n_singles_a
l_a = singles_a(i)
ASSERT (l_a <= N_det)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
call i_H_j_mono_spin_erf( tmp_det, tmp_det2, $N_int, 1, hij)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
! single => sij = 0
enddo
enddo
! Compute Hij for all alpha doubles
! ----------------------------------
do i=1,n_doubles
l_a = doubles(i)
ASSERT (l_a <= N_det)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
call i_H_j_double_spin_erf( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
! same spin => sij = 0
enddo
enddo
! Single and double beta excitations
! ==================================
! Initial determinant is at k_a in alpha-major representation
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
kcol = psi_bilinear_matrix_columns(k_a)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
spindet(1:$N_int) = tmp_det(1:$N_int,2)
! Initial determinant is at k_b in beta-major representation
! -----------------------------------------------------------------------
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
! Loop inside the alpha row to gather all the connected betas
lrow = psi_bilinear_matrix_transp_rows(k_b)
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
do i=1,N_det_beta_unique
if (l_b > N_det) exit
lrow = psi_bilinear_matrix_transp_rows(l_b)
if (lrow /= krow) exit
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
idx(i) = l_b
l_b = l_b+1
enddo
i = i-1
call get_all_spin_singles_and_doubles_$N_int( &
buffer, idx, spindet, i, &
singles_b, doubles, n_singles_b, n_doubles )
! Compute Hij for all beta singles
! ----------------------------------
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
do i=1,n_singles_b
l_b = singles_b(i)
ASSERT (l_b <= N_det)
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
call i_H_j_mono_spin_erf( tmp_det, tmp_det2, $N_int, 2, hij)
l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_a <= N_det)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
! single => sij = 0
enddo
enddo
! Compute Hij for all beta doubles
! ----------------------------------
do i=1,n_doubles
l_b = doubles(i)
ASSERT (l_b <= N_det)
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
call i_H_j_double_spin_erf( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_a <= N_det)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
! same spin => sij = 0
enddo
enddo
! Diagonal contribution
! =====================
! Initial determinant is at k_a in alpha-major representation
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
double precision, external :: diag_H_mat_elem_erf, diag_S_mat_elem
hij = diag_H_mat_elem_erf(tmp_det,$N_int)
sij = diag_S_mat_elem(tmp_det,$N_int)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
enddo
end do
!$OMP END DO
deallocate(buffer, singles_a, singles_b, doubles, idx)
!$OMP END PARALLEL
end
SUBST [ N_int ]
1;;
2;;
3;;
4;;
N_int;;
END_TEMPLATE

34
src/dft_utils_two_body/write_effective_rsdft_hamiltonian.irp.f Normal file
View File

@ -0,0 +1,34 @@
program write_effective_RSDFT_hamiltonian
implicit none
BEGIN_DOC
! This programs writes the effective RS-DFT Hamiltonian into the EZFIO folder.
! The next programs that will run unto the EZFIO folder will, by default, have the one- and two-body integrals loaded from the EZFIO data.
END_DOC
read_wf = .true.
touch read_wf
disk_access_mo_one_integrals = "None"
touch disk_access_mo_one_integrals
disk_access_mo_integrals = "None"
touch disk_access_mo_integrals
disk_access_ao_integrals = "None"
touch disk_access_ao_integrals
call routines_write_int
call routines_compute_energy
end
subroutine routines_write_int
implicit none
call write_all_integrals_for_mrdft
density_for_dft = "WFT"
touch density_for_dft
end
subroutine routines_compute_energy
implicit none
call print_variational_energy_dft
call ezfio_set_data_energy_and_density_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha)
call ezfio_set_data_energy_and_density_data_one_body_beta_dm_mo(one_body_dm_mo_beta)
end

1
src/fci/selection.irp.f
View File

@ -1375,3 +1375,4 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
enddo
end

53
src/hartree_fock/EZFIO.cfg
View File

@ -1,53 +1,6 @@
[max_dim_diis]
type: integer
doc: Maximum size of the |DIIS| extrapolation procedure
interface: ezfio,provider,ocaml
default: 15
[threshold_diis]
[energy]
type: Threshold
doc: Threshold on the convergence of the |DIIS| error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
interface: ezfio,provider,ocaml
doc: Energy HF
interface: ezfio
default: 0.
[thresh_scf]
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml
default: 1.e-10
[n_it_scf_max]
type: Strictly_positive_int
doc: Maximum number of |SCF| iterations
interface: ezfio,provider,ocaml
default: 500
[level_shift]
type: Positive_float
doc: Initial value of the energy shift on the virtual |MOs|
interface: ezfio,provider,ocaml
default: 0.0
[scf_algorithm]
type: character*(32)
doc: Type of |SCF| algorithm used. Possible choices are [ Simple | DIIS]
interface: ezfio,provider,ocaml
default: DIIS
[mo_guess_type]
type: MO_guess
doc: Initial MO guess. Can be [ Huckel | HCore ]
interface: ezfio,provider,ocaml
default: Huckel
[energy]
type: double precision
doc: Calculated HF energy
interface: ezfio
[no_oa_or_av_opt]
type: logical
doc: If |true|, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the |SCF| procedure
interface: ezfio,provider,ocaml
default: False

5
src/hartree_fock/NEED
View File

@ -1,4 +1 @@
ao_one_e_integrals
ao_two_e_integrals
mo_guess
bitmask
scf_utils ao_one_e_integrals ao_two_e_integrals

33
src/hartree_fock/README.rst
View File

@ -1,33 +0,0 @@
============
Hartree-Fock
============
The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the
spatial part of the |MOs| is common for alpha and beta spinorbitals).
The Hartree-Fock program does the following:
#. Compute/Read all the one- and two-electron integrals, and store them in memory
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
will read them as initial guess. Otherwise, it will create a guess.
#. Perform the |SCF| iterations
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the |SCF| with the same |EZFIO| database.
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
To start a calculation from scratch, the simplest way is to remove the
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
.. _level-shifting: https://doi.org/10.1002/qua.560070407

174
src/hartree_fock/fock_matrix.irp.f → src/hartree_fock/fock_matrix_hf.irp.f
View File

@ -1,103 +1,3 @@
BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis.
! For open shells, the ROHF Fock Matrix is
!
! | F-K | F + K/2 | F |
! |---------------------------------|
! | F + K/2 | F | F - K/2 |
! |---------------------------------|
! | F | F - K/2 | F + K |
!
! F = 1/2 (Fa + Fb)
!
! K = Fb - Fa
!
END_DOC
integer :: i,j,n
if (elec_alpha_num == elec_beta_num) then
Fock_matrix_mo = Fock_matrix_mo_alpha
else
do j=1,elec_beta_num
! F-K
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F+K/2
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F
do i=elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
enddo
do j=elec_beta_num+1,elec_alpha_num
! F+K/2
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
! F-K/2
do i=elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
enddo
do j=elec_alpha_num+1, mo_tot_num
! F
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
! F-K/2
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F+K
do i=elec_alpha_num+1,mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
+ (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
enddo
endif
do i = 1, mo_tot_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Alpha Fock matrix in AO basis set
END_DOC
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_ao_alpha(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_ao_beta (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num, ao_num) ]
@ -123,7 +23,7 @@ END_PROVIDER
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)&
!$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
@ -170,9 +70,9 @@ END_PROVIDER
j = jj(k2)
k = kk(k2)
l = ll(k2)
c0 = HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)
c1 = HF_density_matrix_ao_alpha(k,i)
c2 = HF_density_matrix_ao_beta(k,i)
c0 = SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)
c1 = SCF_density_matrix_ao_alpha(k,i)
c2 = SCF_density_matrix_ao_beta(k,i)
if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then
cycle
endif
@ -209,7 +109,7 @@ END_PROVIDER
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
@ -235,12 +135,12 @@ END_PROVIDER
j = jj(k2)
k = kk(k2)
l = ll(k2)
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1)
integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
integral = values(k1)
ao_bi_elec_integral_alpha_tmp(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
ao_bi_elec_integral_beta_tmp (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
ao_bi_elec_integral_alpha_tmp(l,j) -= SCF_density_matrix_ao_alpha(k,i) * integral
ao_bi_elec_integral_beta_tmp (l,j) -= SCF_density_matrix_ao_beta (k,i) * integral
enddo
enddo
enddo
@ -258,63 +158,19 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
END_DOC
call ao_to_mo(Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
Fock_matrix_mo_alpha,size(Fock_matrix_mo_alpha,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
END_DOC
call ao_to_mo(Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
Fock_matrix_mo_beta,size(Fock_matrix_mo_beta,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_energy ]
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Hartree-Fock energy
! Alpha Fock matrix in AO basis set
END_DOC
HF_energy = nuclear_repulsion
integer :: i,j
do j=1,ao_num
do i=1,ao_num
HF_energy += 0.5d0 * ( &
(ao_mono_elec_integral(i,j) + Fock_matrix_ao_alpha(i,j) ) * HF_density_matrix_ao_alpha(i,j) +&
(ao_mono_elec_integral(i,j) + Fock_matrix_ao_beta (i,j) ) * HF_density_matrix_ao_beta (i,j) )
Fock_matrix_ao_alpha(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_ao_beta (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Fock matrix in AO basis set
END_DOC
if ( (elec_alpha_num == elec_beta_num).and. &
(level_shift == 0.) ) &
then
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_ao(i,j) = Fock_matrix_ao_alpha(i,j)
enddo
enddo
else
call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), &
Fock_matrix_ao,size(Fock_matrix_ao,1))
endif
END_PROVIDER

41
src/hartree_fock/hf_density_matrix_ao.irp.f
View File

@ -1,41 +0,0 @@
BEGIN_PROVIDER [double precision, HF_density_matrix_ao_alpha, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! S^{-1}.P_alpha.S^{-1}
END_DOC
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
mo_coef, size(mo_coef,1), &
mo_coef, size(mo_coef,1), 0.d0, &
HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! S^{-1}.P_beta.S^{-1}
END_DOC
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
mo_coef, size(mo_coef,1), &
mo_coef, size(mo_coef,1), 0.d0, &
HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! S^{-1}.P.S^{-1} where P = C.C^t
END_DOC
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
if (elec_alpha_num== elec_beta_num) then
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha
else
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1))
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta
endif
END_PROVIDER

22
src/hartree_fock/hf_energy.irp.f Normal file
View File

@ -0,0 +1,22 @@
BEGIN_PROVIDER [double precision, extra_energy_contrib_from_density]
implicit none
extra_energy_contrib_from_density = 0.D0
END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_energy]
&BEGIN_PROVIDER [ double precision, HF_two_electron_energy]
&BEGIN_PROVIDER [ double precision, HF_one_electron_energy]
implicit none
integer :: i,j
HF_energy = nuclear_repulsion
do j=1,ao_num
do i=1,ao_num
HF_two_electron_energy += 0.5d0 * ( ao_bi_elec_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_bi_elec_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
HF_one_electron_energy += ao_mono_elec_integral(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
enddo
enddo
HF_energy += HF_two_electron_energy + HF_one_electron_energy
END_PROVIDER

2
src/hartree_fock/scf.irp.f
View File

@ -47,7 +47,7 @@ subroutine run
double precision :: EHF
integer :: i_it, i, j, k
EHF = HF_energy
EHF = SCF_energy
mo_label = "Canonical"

61
src/hartree_fock/scf_old.irp.f Normal file
View File

@ -0,0 +1,61 @@
program scf
BEGIN_DOC
! Produce `Hartree_Fock` MO orbital
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
! output: hartree_fock.energy
! optional: mo_basis.mo_coef
END_DOC
call create_guess
call orthonormalize_mos
call run
end
subroutine create_guess
implicit none
BEGIN_DOC
! Create a MO guess if no MOs are present in the EZFIO directory
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_mo_basis_mo_coef(exists)
if (.not.exists) then
if (mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then
call huckel_guess
else
print *, 'Unrecognized MO guess type : '//mo_guess_type
stop 1
endif
endif
end
subroutine run
BEGIN_DOC
! Run SCF calculation
END_DOC
use bitmasks
implicit none
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem
double precision :: EHF
integer :: i_it, i, j, k
EHF = SCF_energy
mo_label = "Canonical"
! Choose SCF algorithm
call damping_SCF ! Deprecated routine
! call Roothaan_Hall_SCF
end

2
src/kohn_sham/NEED Normal file
View File

@ -0,0 +1,2 @@
dft_utils_one_body
scf_utils

244
src/kohn_sham/fock_matrix_ks.irp.f Normal file
View File

@ -0,0 +1,244 @@
BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num, ao_num) ]
use map_module
implicit none
BEGIN_DOC
! Alpha Fock matrix in ao basis set
END_DOC
integer :: i,j,k,l,k1,r,s
integer :: i0,j0,k0,l0
integer*8 :: p,q
double precision :: integral, c0, c1, c2
double precision :: ao_bielec_integral, local_threshold
double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp
ao_bi_elec_integral_alpha = 0.d0
ao_bi_elec_integral_beta = 0.d0
if (do_direct_integrals) then
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
allocate(keys(1), values(1))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
q = ao_num*ao_num*ao_num*ao_num
!$OMP DO SCHEDULE(dynamic)
do p=1_8,q
call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
if ( (kk(1)>ao_num).or. &
(ii(1)>ao_num).or. &
(jj(1)>ao_num).or. &
(ll(1)>ao_num) ) then
cycle
endif
k = kk(1)
i = ii(1)
l = ll(1)
j = jj(1)
if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
< ao_integrals_threshold) then
cycle
endif
local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j)
if (local_threshold < ao_integrals_threshold) then
cycle
endif
i0 = i
j0 = j
k0 = k
l0 = l
values(1) = 0.d0
local_threshold = ao_integrals_threshold/local_threshold
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
c0 = SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)
c1 = SCF_density_matrix_ao_alpha(k,i)
c2 = SCF_density_matrix_ao_beta(k,i)
if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then
cycle
endif
if (values(1) == 0.d0) then
values(1) = ao_bielec_integral(k0,l0,i0,j0)
endif
integral = c0 * values(1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
integral = values(1)
ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral
ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
!$OMP END PARALLEL
else
PROVIDE ao_bielec_integrals_in_map
integer(omp_lock_kind) :: lck(ao_num)
integer*8 :: i8
integer :: ii(8), jj(8), kk(8), ll(8), k2
integer(cache_map_size_kind) :: n_elements_max, n_elements
integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta,HF_exchange)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
!DIR$ NOVECTOR
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements
call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
integral = values(k1)
ao_bi_elec_integral_alpha_tmp(l,j) -= HF_exchange * (SCF_density_matrix_ao_alpha(k,i) * integral)
ao_bi_elec_integral_beta_tmp (l,j) -= HF_exchange * (SCF_density_matrix_ao_beta (k,i) * integral)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
!$OMP END PARALLEL
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Alpha Fock matrix in ao basis set
END_DOC
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_ao_alpha(i,j) = Fock_matrix_alpha_no_xc_ao(i,j) + ao_potential_alpha_xc(i,j)
Fock_matrix_ao_beta(i,j) = Fock_matrix_beta_no_xc_ao(i,j) + ao_potential_beta_xc(i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_no_xc_ao, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_no_xc_ao, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Mono electronic an Coulomb matrix in ao basis set
END_DOC
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_alpha_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_beta_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, KS_energy]
&BEGIN_PROVIDER [ double precision, two_electron_energy]
&BEGIN_PROVIDER [ double precision, one_electron_energy]
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
implicit none
BEGIN_DOC
! Hartree-Fock energy
END_DOC
integer :: i,j
double precision :: accu_mono,accu_fock
KS_energy = nuclear_repulsion
one_electron_energy = 0.d0
two_electron_energy = 0.d0
Fock_matrix_energy = 0.d0
trace_potential_xc = 0.d0
do j=1,ao_num
do i=1,ao_num
Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) + &
Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
two_electron_energy += 0.5d0 * ( ao_bi_elec_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_bi_elec_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
one_electron_energy += ao_mono_elec_integral(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
! possible bug fix for open-shell
! trace_potential_xc += (ao_potential_alpha_xc(i,j) + ao_potential_beta_xc(i,j) ) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
enddo
enddo
KS_energy += e_exchange_dft + e_correlation_dft + one_electron_energy + two_electron_energy
END_PROVIDER
BEGIN_PROVIDER [double precision, extra_energy_contrib_from_density]
implicit none
! possible bug fix for open-shell:
! extra_energy_contrib_from_density = e_exchange_dft + e_correlation_dft - 0.25d0 * trace_potential_xc
extra_energy_contrib_from_density = e_exchange_dft + e_correlation_dft - 0.5d0 * trace_potential_xc
END_PROVIDER

95
src/kohn_sham/ks_scf.irp.f Normal file
View File

@ -0,0 +1,95 @@
program srs_ks_cf
BEGIN_DOC
! Produce `Kohn_Sham` MO orbital
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
! output: kohn_sham.energy
! optional: mo_basis.mo_coef
END_DOC
read_wf = .False.
density_for_dft ="WFT"
touch density_for_dft
touch read_wf
print*, '**************************'
print*, 'mu_erf_dft = ',mu_erf_dft
print*, '**************************'
call check_coherence_functional
call create_guess
call orthonormalize_mos
call run
end
subroutine check_coherence_functional
implicit none
integer :: ifound_x,ifound_c
if(exchange_functional.eq."None")then
ifound_x = 1
else
ifound_x = index(exchange_functional,"short_range")
endif
if(correlation_functional.eq."None")then
ifound_c = 1
else
ifound_c = index(correlation_functional,"short_range")
endif
print*,ifound_x,ifound_c
if(ifound_x .eq.0 .or. ifound_c .eq. 0)then
print*,'YOU ARE USING THE RANGE SEPARATED KS PROGRAM BUT YOUR INPUT KEYWORD FOR '
print*,'exchange_functional is ',exchange_functional
print*,'correlation_functional is ',correlation_functional
print*,'CHANGE THE exchange_functional and correlation_functional keywords to range separated functionals'
print*,'or switch to the KS_SCF program that uses regular functionals'
stop
endif
end
subroutine create_guess
implicit none
BEGIN_DOC
! Create a MO guess if no MOs are present in the EZFIO directory
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_mo_basis_mo_coef(exists)
if (.not.exists) then
if (mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,.false.)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then
call huckel_guess
else
print *, 'Unrecognized MO guess type : '//mo_guess_type
stop 1
endif
endif
end
subroutine run
BEGIN_DOC
! Run SCF calculation
END_DOC
use bitmasks
implicit none
double precision :: EHF
EHF = KS_energy
mo_label = "Canonical"
! Choose SCF algorithm
! call damping_SCF ! Deprecated routine
call Roothaan_Hall_SCF
end

25
src/kohn_sham/potential_functional.irp.f Normal file
View File

@ -0,0 +1,25 @@
BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num, ao_num)]
&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num, ao_num)]
implicit none
integer :: i,j,k,l
ao_potential_alpha_xc = 0.d0
ao_potential_beta_xc = 0.d0
do i = 1, ao_num
do j = 1, ao_num
ao_potential_alpha_xc(i,j) = potential_c_alpha_ao(i,j,1) + potential_x_alpha_ao(i,j,1)
ao_potential_beta_xc(i,j) = potential_c_beta_ao(i,j,1) + potential_x_beta_ao(i,j,1)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, e_exchange_dft]
implicit none
e_exchange_dft = energy_x(1)
END_PROVIDER
BEGIN_PROVIDER [double precision, e_correlation_dft]
implicit none
e_correlation_dft = energy_c(1)
END_PROVIDER

2
src/kohn_sham_range_separated/NEED Normal file
View File

@ -0,0 +1,2 @@
dft_utils_one_body
scf_utils

294
src/kohn_sham_range_separated/fock_matrix_rs_ks.irp.f Normal file
View File

@ -0,0 +1,294 @@
BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num, ao_num) ]
use map_module
implicit none
BEGIN_DOC
! Alpha Fock matrix in AO basis set
END_DOC
integer :: i,j,k,l,k1,r,s
integer :: i0,j0,k0,l0
integer*8 :: p,q
double precision :: integral, c0, c1, c2
double precision :: ao_bielec_integral, local_threshold
double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp
ao_bi_elec_integral_alpha = 0.d0
ao_bi_elec_integral_beta = 0.d0
if (do_direct_integrals) then
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
allocate(keys(1), values(1))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
q = ao_num*ao_num*ao_num*ao_num
!$OMP DO SCHEDULE(dynamic)
do p=1_8,q
call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
if ( (kk(1)>ao_num).or. &
(ii(1)>ao_num).or. &
(jj(1)>ao_num).or. &
(ll(1)>ao_num) ) then
cycle
endif
k = kk(1)
i = ii(1)
l = ll(1)
j = jj(1)
if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
< ao_integrals_threshold) then
cycle
endif
local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j)
if (local_threshold < ao_integrals_threshold) then
cycle
endif
i0 = i
j0 = j
k0 = k
l0 = l
values(1) = 0.d0
local_threshold = ao_integrals_threshold/local_threshold
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
c0 = SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)
c1 = SCF_density_matrix_ao_alpha(k,i)
c2 = SCF_density_matrix_ao_beta(k,i)
if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then
cycle
endif
if (values(1) == 0.d0) then
values(1) = ao_bielec_integral(k0,l0,i0,j0)
endif
integral = c0 * values(1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
integral = values(1)
ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral
ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
!$OMP END PARALLEL
else
PROVIDE ao_bielec_integrals_in_map
PROVIDE ao_bielec_integrals_erf_in_map
integer(omp_lock_kind) :: lck(ao_num)
integer*8 :: i8
integer :: ii(8), jj(8), kk(8), ll(8), k2
integer(cache_map_size_kind) :: n_elements_max, n_elements
integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:)
integer(cache_map_size_kind) :: n_elements_max_erf, n_elements_erf
integer(key_kind), allocatable :: keys_erf(:)
double precision, allocatable :: values_erf(:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
!DIR$ NOVECTOR
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements
call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
!$OMP END PARALLEL
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral_erf,ii,jj,kk,ll,i8,keys_erf,values_erf,n_elements_max_erf, &
!$OMP n_elements_erf,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_erf_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_erf_map,n_elements_max_erf)
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
allocate(keys_Erf(n_elements_max_erf), values_erf(n_elements_max_erf))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
!DIR$ NOVECTOR
do i8=0_8,ao_integrals_erf_map%map_size
n_elements_erf = n_elements_max_erf
call get_cache_map(ao_integrals_erf_map,i8,keys_erf,values_erf,n_elements_erf)
do k1=1,n_elements_erf
call bielec_integrals_index_reverse(kk,ii,ll,jj,keys_erf(k1))
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
double precision :: integral_erf
integral_erf = values_erf(k1)
ao_bi_elec_integral_alpha_tmp(l,j) -= (SCF_density_matrix_ao_alpha(k,i) * integral_erf)
ao_bi_elec_integral_beta_tmp (l,j) -= (SCF_density_matrix_ao_beta (k,i) * integral_erf)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha = ao_bi_elec_integral_alpha + ao_bi_elec_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta = ao_bi_elec_integral_beta + ao_bi_elec_integral_beta_tmp
!$OMP END CRITICAL
deallocate(ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
deallocate(keys_erf,values_erf)
!$OMP END PARALLEL
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Alpha Fock matrix in AO basis set
END_DOC
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_ao_alpha(i,j) = Fock_matrix_alpha_no_xc_ao(i,j) + ao_potential_alpha_xc(i,j)
Fock_matrix_ao_beta (i,j) = Fock_matrix_beta_no_xc_ao(i,j) + ao_potential_beta_xc(i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_no_xc_ao, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_no_xc_ao, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Mono electronic an Coulomb matrix in AO basis set
END_DOC
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_alpha_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_beta_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, RS_KS_energy ]
!BEGIN_PROVIDER [ double precision, SCF_energy ]
&BEGIN_PROVIDER [ double precision, two_electron_energy]
&BEGIN_PROVIDER [ double precision, one_electron_energy]
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
implicit none
BEGIN_DOC
! Range-separated Kohn-Sham energy
END_DOC
RS_KS_energy = nuclear_repulsion
integer :: i,j
double precision :: accu_mono,accu_fock
one_electron_energy = 0.d0
two_electron_energy = 0.d0
Fock_matrix_energy = 0.d0
trace_potential_xc = 0.d0
do j=1,ao_num
do i=1,ao_num
Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) + &
Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
two_electron_energy += 0.5d0 * ( ao_bi_elec_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_bi_elec_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
one_electron_energy += ao_mono_elec_integral(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
! possible bug fix for open-shell
! trace_potential_xc += (ao_potential_alpha_xc(i,j) + ao_potential_beta_xc(i,j) ) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
enddo
enddo
RS_KS_energy += e_exchange_dft + e_correlation_dft + one_electron_energy + two_electron_energy
!SCF_energy = RS_KS_energy
END_PROVIDER
BEGIN_PROVIDER [double precision, extra_energy_contrib_from_density]
implicit none
! possible bug fix for open-shell:
! extra_energy_contrib_from_density = e_exchange_dft + e_correlation_dft - 0.25d0 * trace_potential_xc
extra_energy_contrib_from_density = e_exchange_dft + e_correlation_dft - 0.5d0 * trace_potential_xc
END_PROVIDER
!BEGIN_PROVIDER [ double precision, SCF_energy ]
! implicit none
! SCF_energy = RS_KS_energy
!END_PROVIDER

25
src/kohn_sham_range_separated/potential_functional.irp.f Normal file
View File

@ -0,0 +1,25 @@
BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num, ao_num)]
&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num, ao_num)]
implicit none
integer :: i,j,k,l
ao_potential_alpha_xc = 0.d0
ao_potential_beta_xc = 0.d0
do i = 1, ao_num
do j = 1, ao_num
ao_potential_alpha_xc(i,j) = potential_c_alpha_ao(i,j,1) + potential_x_alpha_ao(i,j,1)
ao_potential_beta_xc(i,j) = potential_c_beta_ao(i,j,1) + potential_x_beta_ao(i,j,1)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, e_exchange_dft]
implicit none
e_exchange_dft = energy_x(1)
END_PROVIDER
BEGIN_PROVIDER [double precision, e_correlation_dft]
implicit none
e_correlation_dft = energy_c(1)
END_PROVIDER

103
src/kohn_sham_range_separated/rs_ks_scf.irp.f Normal file
View File

@ -0,0 +1,103 @@
program srs_ks_cf
BEGIN_DOC
! Produce `Range_separated_Kohn_Sham` MO orbital
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
! output: kohn_sham.energy
! optional: mo_basis.mo_coef
END_DOC
read_wf = .False.
density_for_dft ="WFT"
touch density_for_dft
touch read_wf
print*, '**************************'
print*, 'mu_erf_dft = ',mu_erf_dft
print*, '**************************'
call check_coherence_functional
call create_guess
call orthonormalize_mos
call run
end
subroutine check_coherence_functional
implicit none
integer :: ifound_x,ifound_c
if(exchange_functional.eq."None")then
ifound_x = 1
else
ifound_x = index(exchange_functional,"short_range")
endif
if(correlation_functional.eq."None")then
ifound_c = 1
else
ifound_c = index(correlation_functional,"short_range")
endif
print*,ifound_x,ifound_c
if(ifound_x .eq.0 .or. ifound_c .eq. 0)then
print*,'YOU ARE USING THE RANGE SEPARATED KS PROGRAM BUT YOUR INPUT KEYWORD FOR '
print*,'exchange_functional is ',exchange_functional
print*,'correlation_functional is ',correlation_functional
print*,'CHANGE THE exchange_functional and correlation_functional keywords to range separated functionals'
print*,'or switch to the KS_SCF program that uses regular functionals'
stop
endif
end
subroutine create_guess
implicit none
BEGIN_DOC
! Create a MO guess if no MOs are present in the EZFIO directory
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_mo_basis_mo_coef(exists)
if (.not.exists) then
print*,'Creating a guess for the MOs'
print*,'mo_guess_type = ',mo_guess_type
if (mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,.false.)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then
call huckel_guess
else
print *, 'Unrecognized MO guess type : '//mo_guess_type
stop 1
endif
endif
end
subroutine run
BEGIN_DOC
! Run SCF calculation
END_DOC
use bitmasks
implicit none
double precision :: EHF
EHF = RS_KS_energy
mo_label = "Canonical"
! Choose SCF algorithm
! call damping_SCF ! Deprecated routine
call Roothaan_Hall_SCF
write(*, '(A22,X,F16.10)') 'one_electron_energy = ',one_electron_energy
write(*, '(A22,X,F16.10)') 'two_electron_energy = ',two_electron_energy
write(*, '(A22,X,F16.10)') 'e_exchange_dft = ',e_exchange_dft
write(*, '(A22,X,F16.10)') 'e_correlation_dft = ',e_correlation_dft
write(*, '(A22,X,F16.10)') 'Fock_matrix_energy = ',Fock_matrix_energy
end

64
src/mo_basis/track_orb.irp.f Normal file
View File

@ -0,0 +1,64 @@
BEGIN_PROVIDER [ double precision, mo_coef_begin_iteration, (ao_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
!
! Usefull to track some orbitals
END_DOC
END_PROVIDER
subroutine initialize_mo_coef_begin_iteration
implicit none
BEGIN_DOC
!
! Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
END_DOC
mo_coef_begin_iteration = mo_coef
end
subroutine reorder_active_orb
implicit none
BEGIN_DOC
! routines that takes the current :c:data:`mo_coef` and reorder the active orbitals (see :c:data:`list_act` and :c:data:`n_act_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
END_DOC
integer :: i,j,iorb
integer :: k,l
double precision, allocatable :: accu(:)
integer, allocatable :: index_active_orb(:),iorder(:)
double precision, allocatable :: mo_coef_tmp(:,:)
allocate(accu(mo_tot_num),index_active_orb(n_act_orb),iorder(mo_tot_num))
allocate(mo_coef_tmp(ao_num,mo_tot_num))
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, mo_tot_num
accu(j) = 0.d0
iorder(j) = j
do k = 1, ao_num
do l = 1, ao_num
accu(j) += mo_coef_begin_iteration(k,iorb) * mo_coef(l,j) * ao_overlap(k,l)
enddo
enddo
accu(j) = -dabs(accu(j))
enddo
call dsort(accu,iorder,mo_tot_num)
index_active_orb(i) = iorder(1)
enddo
double precision :: x
integer :: i1,i2
print*, 'swapping the active MOs'
do j = 1, n_act_orb
i1 = list_act(j)
i2 = index_active_orb(j)
print*, i1,i2
do i=1,ao_num
x = mo_coef(i,i1)
mo_coef(i,i1) = mo_coef(i,i2)
mo_coef(i,i2) = x
enddo
enddo
!call loc_cele_routine
deallocate(accu,index_active_orb, iorder)
end

2
src/mo_one_e_integrals/read_write.irp.f
View File

@ -19,7 +19,7 @@
write_mo_one_integrals = .False.
else
print *, 'bielec_integrals/disk_access_mo_integrals has a wrong type'
print *, 'mo_one_e_integrals/disk_access_mo_one_integrals has a wrong type'
stop 1
endif

55
src/mo_two_e_integrals/map_integrals.irp.f
View File

@ -239,6 +239,61 @@ subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
deallocate(pairs,hash,iorder,tmp_val)
end
subroutine get_mo_bielec_integrals_i1j1(k,l,sze,out_array,map)
use map_module
implicit none
BEGIN_DOC
! Returns multiple integrals <ik|jl> in the MO basis, all
! i(1)j(1) 1/r12 k(2)l(2)
! i, j for k,l fixed.
END_DOC
integer, intent(in) :: k,l, sze
double precision, intent(out) :: out_array(sze,sze)
type(map_type), intent(inout) :: map
integer :: i,j,kk,ll,m
integer(key_kind),allocatable :: hash(:)
integer ,allocatable :: pairs(:,:), iorder(:)
real(integral_kind), allocatable :: tmp_val(:)
PROVIDE mo_bielec_integrals_in_map
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
tmp_val(sze*sze))
kk=0
out_array = 0.d0
do j=1,sze
do i=1,sze
kk += 1
!DIR$ FORCEINLINE
call bielec_integrals_index(i,k,j,l,hash(kk))
pairs(1,kk) = i
pairs(2,kk) = j
iorder(kk) = kk
enddo
enddo
logical :: integral_is_in_map
if (key_kind == 8) then
call i8radix_sort(hash,iorder,kk,-1)
else if (key_kind == 4) then
call iradix_sort(hash,iorder,kk,-1)
else if (key_kind == 2) then
call i2radix_sort(hash,iorder,kk,-1)
endif
call map_get_many(mo_integrals_map, hash, tmp_val, kk)
do ll=1,kk
m = iorder(ll)
i=pairs(1,m)
j=pairs(2,m)
out_array(i,j) = tmp_val(ll)
enddo
deallocate(pairs,hash,iorder,tmp_val)
end
subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map)
use map_module
implicit none

1
src/nuclei/nuclei.irp.f
View File

@ -135,7 +135,6 @@ END_PROVIDER
ASSERT (nucl_dist(ie1,ie2) > 0.d0)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, nuclear_repulsion ]

53
src/scf_utils/EZFIO.cfg Normal file
View File

@ -0,0 +1,53 @@
[max_dim_diis]
type: integer
doc: Maximum size of the DIIS extrapolation procedure
interface: ezfio,provider,ocaml
default: 15
[threshold_diis]
type: Threshold
doc: Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
interface: ezfio,provider,ocaml
default: 0.
[thresh_scf]
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml
default: 1.e-10
[n_it_scf_max]
type: Strictly_positive_int
doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml
default: 500
[level_shift]
type: Positive_float
doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml
default: 0.1
[scf_algorithm]
type: character*(32)
doc: Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
interface: ezfio,provider,ocaml
default: DIIS
[mo_guess_type]
type: MO_guess
doc: Initial MO guess. Can be [ Huckel | HCore ]
interface: ezfio,provider,ocaml
default: Huckel
[energy]
type: double precision
doc: Calculated HF energy
interface: ezfio
[no_oa_or_av_opt]
type: logical
doc: If true, leave the active orbitals untouched in the SCF procedure
interface: ezfio,provider,ocaml
default: False

2
src/scf_utils/NEED Normal file
View File

@ -0,0 +1,2 @@
mo_guess
bitmask

6
src/scf_utils/README.rst Normal file
View File

@ -0,0 +1,6 @@
=========
scf_utils
=========
TODO

146
src/scf_utils/damping_scf.irp.f Normal file
View File

@ -0,0 +1,146 @@
subroutine damping_SCF
implicit none
double precision :: E
double precision, allocatable :: D_alpha(:,:), D_beta(:,:)
double precision :: E_new
double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:)
double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:)
double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min
integer :: i,j,k
logical :: saving
character :: save_char
allocate( &
D_alpha( ao_num, ao_num ), &
D_beta( ao_num, ao_num ), &
F_new( ao_num, ao_num ), &
D_new_alpha( ao_num, ao_num ), &
D_new_beta( ao_num, ao_num ), &
delta_alpha( ao_num, ao_num ), &
delta_beta( ao_num, ao_num ))
do j=1,ao_num
do i=1,ao_num
D_alpha(i,j) = SCF_density_matrix_ao_alpha(i,j)
D_beta (i,j) = SCF_density_matrix_ao_beta (i,j)
enddo
enddo
call write_time(6)
write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') &
'====','================','================','================', '===='
write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') &
' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save'
write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') &
'====','================','================','================', '===='
E = SCF_energy + 1.d0
E_min = SCF_energy
delta_D = 0.d0
do k=1,n_it_scf_max
delta_E = SCF_energy - E
E = SCF_energy
if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
exit
endif
saving = E < E_min
if (saving) then
call save_mos
save_char = 'X'
E_min = E
else
save_char = ' '
endif
write(6,'(I4,1X,F16.10, 1X, F16.10, 1X, F16.10, 3X, A )') &
k, E, delta_E, delta_D, save_char
if(no_oa_or_av_opt)then
call initialize_mo_coef_begin_iteration
endif
D_alpha = SCF_density_matrix_ao_alpha
D_beta = SCF_density_matrix_ao_beta
mo_coef = eigenvectors_fock_matrix_mo
if(no_oa_or_av_opt)then
call reorder_active_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH mo_coef
D_new_alpha = SCF_density_matrix_ao_alpha
D_new_beta = SCF_density_matrix_ao_beta
F_new = Fock_matrix_ao
E_new = SCF_energy
delta_alpha = D_new_alpha - D_alpha
delta_beta = D_new_beta - D_beta
lambda = .5d0
E_half = 0.d0
do while (E_half > E)
SCF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha
SCF_density_matrix_ao_beta = D_beta + lambda * delta_beta
TOUCH SCF_density_matrix_ao_alpha SCF_density_matrix_ao_beta
mo_coef = eigenvectors_fock_matrix_mo
if(no_oa_or_av_opt)then
call reorder_active_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH mo_coef
E_half = SCF_energy
if ((E_half > E).and.(E_new < E)) then
lambda = 1.d0
exit
else if ((E_half > E).and.(lambda > 5.d-4)) then
lambda = 0.5d0 * lambda
E_new = E_half
else
exit
endif
enddo
a = (E_new + E - 2.d0*E_half)*2.d0
b = -E_new - 3.d0*E + 4.d0*E_half
lambda = -lambda*b/(a+1.d-16)
D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha
D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta
delta_E = SCF_energy - E
do j=1,ao_num
do i=1,ao_num
delta_D = delta_D + &
(D_alpha(i,j) - SCF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - SCF_density_matrix_ao_alpha(i,j)) + &
(D_beta (i,j) - SCF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - SCF_density_matrix_ao_beta (i,j))
enddo
enddo
delta_D = dsqrt(delta_D/dble(ao_num)**2)
SCF_density_matrix_ao_alpha = D_alpha
SCF_density_matrix_ao_beta = D_beta
TOUCH SCF_density_matrix_ao_alpha SCF_density_matrix_ao_beta
mo_coef = eigenvectors_fock_matrix_mo
if(no_oa_or_av_opt)then
call reorder_active_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH mo_coef
enddo
write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '===='
write(6,*)
if(.not.no_oa_or_av_opt)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1,.true.)
endif
call write_double(6, E_min, 'Hartree-Fock energy')
call ezfio_set_hartree_fock_energy(E_min)
call write_time(6)
deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
end

0
src/hartree_fock/diagonalize_fock.irp.f → src/scf_utils/diagonalize_fock.irp.f
View File

4
src/hartree_fock/diis.irp.f → src/scf_utils/diis.irp.f
View File

@ -27,7 +27,7 @@ BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
Fock_Matrix_AO,Size(Fock_Matrix_AO,1), &
HF_Density_Matrix_AO,Size(HF_Density_Matrix_AO,1), &
SCF_Density_Matrix_AO,Size(SCF_Density_Matrix_AO,1), &
0.d0, &
scratch,Size(scratch,1))
@ -45,7 +45,7 @@ BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
AO_Overlap,Size(AO_Overlap,1), &
HF_Density_Matrix_AO,Size(HF_Density_Matrix_AO,1), &
SCF_Density_Matrix_AO,Size(SCF_Density_Matrix_AO,1), &
0.d0, &
scratch,Size(scratch,1))

144
src/scf_utils/fock_matrix.irp.f Normal file
View File

@ -0,0 +1,144 @@
BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis.
! For open shells, the ROHF Fock Matrix is
!
! | F-K | F + K/2 | F |
! |---------------------------------|
! | F + K/2 | F | F - K/2 |
! |---------------------------------|
! | F | F - K/2 | F + K |
!
! F = 1/2 (Fa + Fb)
!
! K = Fb - Fa
!
END_DOC
integer :: i,j,n
if (elec_alpha_num == elec_beta_num) then
Fock_matrix_mo = Fock_matrix_mo_alpha
else
do j=1,elec_beta_num
! F-K
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F+K/2
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F
do i=elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
enddo
do j=elec_beta_num+1,elec_alpha_num
! F+K/2
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
! F-K/2
do i=elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
enddo
do j=elec_alpha_num+1, mo_tot_num
! F
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
! F-K/2
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F+K
do i=elec_alpha_num+1,mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
+ (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
enddo
endif
do i = 1, mo_tot_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
END_DOC
call ao_to_mo(Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
Fock_matrix_mo_alpha,size(Fock_matrix_mo_alpha,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
END_DOC
call ao_to_mo(Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
Fock_matrix_mo_beta,size(Fock_matrix_mo_beta,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Fock matrix in AO basis set
END_DOC
if ( (elec_alpha_num == elec_beta_num).and. &
(level_shift == 0.) ) &
then
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_ao(i,j) = Fock_matrix_ao_alpha(i,j)
enddo
enddo
else
call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), &
Fock_matrix_ao,size(Fock_matrix_ao,1))
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, SCF_energy ]
implicit none
BEGIN_DOC
! Hartree-Fock energy
END_DOC
SCF_energy = nuclear_repulsion
integer :: i,j
do j=1,ao_num
do i=1,ao_num
SCF_energy += 0.5d0 * ( &
(ao_mono_elec_integral(i,j) + Fock_matrix_ao_alpha(i,j) ) * SCF_density_matrix_ao_alpha(i,j) +&
(ao_mono_elec_integral(i,j) + Fock_matrix_ao_beta (i,j) ) * SCF_density_matrix_ao_beta (i,j) )
enddo
enddo
SCF_energy += extra_energy_contrib_from_density
END_PROVIDER

0
src/hartree_fock/huckel.irp.f → src/scf_utils/huckel.irp.f
View File

15
src/hartree_fock/roothaan_hall_scf.irp.f → src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -24,6 +24,7 @@ END_DOC
call write_time(6)
print*,'Energy of the guess = ',SCF_energy
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================'
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16)') &
@ -32,8 +33,7 @@ END_DOC
'====','================','================','================'
! Initialize energies and density matrices
energy_SCF_previous = HF_energy
energy_SCF_previous = SCF_energy
Delta_energy_SCF = 1.d0
iteration_SCF = 0
dim_DIIS = 0
@ -88,7 +88,7 @@ END_DOC
! SCF energy
energy_SCF = HF_energy
energy_SCF = SCF_energy
Delta_Energy_SCF = energy_SCF - energy_SCF_previous
if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then
Fock_matrix_AO(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS)
@ -100,14 +100,14 @@ END_DOC
double precision :: level_shift_save
level_shift_save = level_shift
mo_coef_save(1:ao_num,1:mo_tot_num) = mo_coef(1:ao_num,1:mo_tot_num)
do while (Delta_Energy_SCF > 0.d0)
do while (Delta_energy_SCF .ge. 0.d0)
mo_coef(1:ao_num,1:mo_tot_num) = mo_coef_save
TOUCH mo_coef
level_shift = level_shift + 1.0d0
level_shift = level_shift + 0.1d0
mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num)
TOUCH mo_coef level_shift
Delta_Energy_SCF = HF_energy - energy_SCF_previous
energy_SCF = HF_energy
Delta_Energy_SCF = SCF_energy - energy_SCF_previous
energy_SCF = SCF_energy
if (level_shift-level_shift_save > 50.d0) then
level_shift = level_shift_save
SOFT_TOUCH level_shift
@ -140,6 +140,7 @@ END_DOC
if(.not.no_oa_or_av_opt)then
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 save_mos
endif
call write_double(6, Energy_SCF, 'Hartree-Fock energy')

41
src/scf_utils/scf_density_matrix_ao.irp.f Normal file
View File

@ -0,0 +1,41 @@
BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! S^{-1}.P_alpha.S^{-1}
END_DOC
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
mo_coef, size(mo_coef,1), &
mo_coef, size(mo_coef,1), 0.d0, &
SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao_beta, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! S^{-1}.P_beta.S^{-1}
END_DOC
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
mo_coef, size(mo_coef,1), &
mo_coef, size(mo_coef,1), 0.d0, &
SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! S^{-1}.P.S^{-1} where P = C.C^t
END_DOC
ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_alpha,1))
if (elec_alpha_num== elec_beta_num) then
SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_alpha
else
ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_beta ,1))
SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_beta
endif
END_PROVIDER

16
src/tools/diagonalize_h.irp.f Normal file
View File

@ -0,0 +1,16 @@
program diagonalize_h
implicit none
BEGIN_DOC
! program that extracts the N_states lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder
END_DOC
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
call diagonalize_CI
print*,'N_det = ',N_det
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
end