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Merge /home/scemama/qmcchem_mu

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Anthony Scemama 2021-07-30 18:18:37 +02:00
parent 5910d853a1 1400ed3daf
commit 5e8de3e583
3 changed files with 264 additions and 0 deletions
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120
src/JASTROW/jastrow_mu.irp.f Normal file
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! Mu Jastrow
! --------------
BEGIN_PROVIDER [ double precision , jast_elec_Mu_value, (elec_num_8) ]
implicit none
BEGIN_DOC
! J(i) = \sum_j a.rij/(1+b^2.rij) - \sum_A (a.riA/(1+a.riA))^2
END_DOC
integer :: i,j
double precision :: a, b, rij, tmp
include '../constants.F'
double precision :: mu
mu = mu_erf
do i=1,elec_num
jast_elec_Mu_value(i) = 0.d0
enddo
do j=1,elec_num
!DIR$ LOOP COUNT (50)
do i=1,elec_num
if(j==i)cycle
rij = elec_dist(i,j)
tmp = 0.5d0 * rij * (1.d0 - derf(mu*rij)) - 0.5d0/(dsqpi*mu) * dexp(-mu*mu*rij*rij)
jast_elec_Mu_value(i) += tmp
enddo
enddo
jast_elec_Mu_value = jast_elec_Mu_value * 0.5d0 ! symmetrization
END_PROVIDER
BEGIN_PROVIDER [ double precision , jast_elec_Mu_grad_x, (elec_num_8) ]
&BEGIN_PROVIDER [ double precision , jast_elec_Mu_grad_y, (elec_num_8) ]
&BEGIN_PROVIDER [ double precision , jast_elec_Mu_grad_z, (elec_num_8) ]
implicit none
BEGIN_DOC
! Gradient of the Jastrow factor
END_DOC
integer :: i,j
double precision :: a, b, rij, tmp, x, y, z
include '../constants.F'
double precision :: mu
mu = mu_erf
do i=1,elec_num
jast_elec_Mu_grad_x(i) = 0.d0
jast_elec_Mu_grad_y(i) = 0.d0
jast_elec_Mu_grad_z(i) = 0.d0
!DIR$ LOOP COUNT (100)
enddo
! (grad of J(r12) with respect to xi, yi, zi)
do i = 1, elec_num
do j = 1, elec_num
if(i==j)cycle
rij = elec_dist(j,i)
jast_elec_Mu_grad_x(i) += 0.5d0 * ( 1.d0 - derf(mu * rij) ) * elec_dist_inv(j,i) * (-1.d0) * elec_dist_vec_x(j,i)
jast_elec_Mu_grad_y(i) += 0.5d0 * ( 1.d0 - derf(mu * rij) ) * elec_dist_inv(j,i) * (-1.d0) * elec_dist_vec_y(j,i)
jast_elec_Mu_grad_z(i) += 0.5d0 * ( 1.d0 - derf(mu * rij) ) * elec_dist_inv(j,i) * (-1.d0) * elec_dist_vec_z(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision , jast_elec_Mu_lapl, (elec_num_8) ]
implicit none
BEGIN_DOC
! Laplacian of the Jastrow factor
END_DOC
integer :: i,j
double precision :: a, b, rij, tmp, x, y, z
include '../constants.F'
double precision :: mu, x_ij, y_ij, z_ij, rij_inv
mu = mu_erf
do i=1,elec_num
jast_elec_Mu_lapl(i) = 0.d0
enddo
do i=1, elec_num
do j=1, elec_num
if(j==i)cycle
rij = elec_dist(j,i)
rij_inv = elec_dist_inv(j,i)
x_ij = elec_dist_vec_x(j,i)
y_ij = elec_dist_vec_y(j,i)
z_ij = elec_dist_vec_z(j,i)
jast_elec_Mu_lapl(i) += (1.d0 - derf(mu*rij))*elec_dist_inv(j,i) - mu/dsqpi * dexp(-mu*mu*rij*rij)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_erf ]
implicit none
mu_erf = 0.5d0
END_PROVIDER
BEGIN_PROVIDER [double precision, grad_j_mu_x,(elec_num, elec_num)]
&BEGIN_PROVIDER [double precision, grad_j_mu_y,(elec_num, elec_num)]
&BEGIN_PROVIDER [double precision, grad_j_mu_z,(elec_num, elec_num)]
implicit none
integer :: i,j
double precision :: rij, mu,scal
mu = mu_erf
grad_j_mu_x = 0.d0
grad_j_mu_y = 0.d0
grad_j_mu_z = 0.d0
do j = 1, elec_num
do i = 1, elec_num
if(i==j)cycle
rij = elec_dist(i,j)
scal = 0.5d0 * ( 1.d0 - derf(mu * rij) ) * elec_dist_inv(i,j)
grad_j_mu_x(i,j) = (elec_coord_transp(1,i) - elec_coord_transp(1,j)) * scal
grad_j_mu_y(i,j) = (elec_coord_transp(2,i) - elec_coord_transp(2,j)) * scal
grad_j_mu_z(i,j) = (elec_coord_transp(3,i) - elec_coord_transp(3,j)) * scal
enddo
enddo
END_PROVIDER

143
src/PROPERTIES/properties_mu.irp.f Normal file
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BEGIN_PROVIDER [ double precision, Energy_mu ]
implicit none
BEGIN_DOC
! E mu
END_DOC
integer :: i
energy_mu = E_nucl
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(200)
do i=1,elec_num
energy_mu += E_kin_elec(i)
enddo
energy_mu += Eff_pot_mu + eff_pot_deriv_mu + E_nucl_elec - three_body_mu
energy_mu_min = min(energy_mu_min,energy_mu)
energy_mu_max = max(energy_mu_max,energy_mu)
SOFT_TOUCH energy_mu_min energy_mu_max
END_PROVIDER
BEGIN_PROVIDER [double precision, E_nucl_elec]
implicit none
integer :: i,j
E_nucl_elec = 0.d0
do i = 1, elec_num
! E_nucl_elec += E_pot_elec_one(i) + E_pot_elec_two(i)
E_nucl_elec += E_pot_elec_one(i)
enddo
E_nucl_elec_min = min(E_nucl_elec_min,E_nucl_elec)
E_nucl_elec_max = max(E_nucl_elec_max,E_nucl_elec)
END_PROVIDER
BEGIN_PROVIDER [double precision, Eff_pot_mu_elec, (elec_num)]
&BEGIN_PROVIDER [double precision, Eff_pot_mu_elec_simple, (elec_num)]
implicit none
include '../constants.F'
integer :: i,j
double precision :: rij, mu
mu = mu_erf
Eff_pot_mu_elec = 0.d0
do i=1,elec_num
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(50)
do j=1,elec_num
rij = elec_dist(j,i)
if(i==j)cycle
Eff_pot_mu_elec(i) = Eff_pot_mu_elec(i) + 0.5d0 * derf(mu * rij) * elec_dist_inv(j,i)
Eff_pot_mu_elec(i) = Eff_pot_mu_elec(i) + 0.5d0 * mu/dsqpi * dexp(-mu*mu*rij*rij)
Eff_pot_mu_elec_simple(i) = Eff_pot_mu_elec(i)
Eff_pot_mu_elec(i) = Eff_pot_mu_elec(i) + 0.5d0 * (- 0.25d0 * (1.d0 - derf(mu*rij))**2.d0 )
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, Eff_pot_mu ]
implicit none
include '../constants.F'
integer :: i
Eff_pot_mu = 0.d0
do i=1,elec_num
Eff_pot_mu += eff_pot_mu_elec(i)
enddo
Eff_pot_mu_min = min(Eff_pot_mu_min,Eff_pot_mu)
Eff_pot_mu_max = max(Eff_pot_mu_max,Eff_pot_mu)
SOFT_TOUCH Eff_pot_mu_min Eff_pot_mu_max
END_PROVIDER
BEGIN_PROVIDER [double precision, Eff_pot_mu_simple ]
implicit none
include '../constants.F'
integer :: i
Eff_pot_mu_simple = 0.d0
do i=1,elec_num
Eff_pot_mu_simple += Eff_pot_mu_elec_simple(i)
enddo
Eff_pot_mu_simple_min = min(Eff_pot_mu_simple_min,Eff_pot_mu_simple)
Eff_pot_mu_simple_max = max(Eff_pot_mu_simple_max,Eff_pot_mu_simple)
SOFT_TOUCH Eff_pot_mu_simple_min Eff_pot_mu_simple_max
END_PROVIDER
BEGIN_PROVIDER [double precision, eff_pot_deriv_mu_elec, (elec_num) ]
implicit none
integer :: i,j
double precision :: rij, mu
mu = mu_erf
eff_pot_deriv_mu_elec = 0.d0
do i = 1, elec_num
do j = 1, elec_num
if(i==j)cycle
rij = elec_dist(i,j)
eff_pot_deriv_mu_elec(i) += 0.5d0 * ( derf(mu * rij) - 1.d0 ) * elec_dist_inv(j,i) &
* ( - elec_dist_vec_x(j,i) * psidet_grad_lapl(1,i) &
- elec_dist_vec_y(j,i) * psidet_grad_lapl(2,i) &
- elec_dist_vec_z(j,i) * psidet_grad_lapl(3,i) ) * psidet_inv
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, three_body_mu ]
implicit none
integer :: i,j,k
three_body_mu = 0.d0
do i = 1, elec_num
do j = i+1, elec_num
do k = j+1, elec_num
three_body_mu += grad_j_mu_x(i,j) * grad_j_mu_x(i,k)
three_body_mu += grad_j_mu_y(i,j) * grad_j_mu_y(i,k)
three_body_mu += grad_j_mu_z(i,j) * grad_j_mu_z(i,k)
three_body_mu += grad_j_mu_x(j,i) * grad_j_mu_x(j,k)
three_body_mu += grad_j_mu_y(j,i) * grad_j_mu_y(j,k)
three_body_mu += grad_j_mu_z(j,i) * grad_j_mu_z(j,k)
three_body_mu += grad_j_mu_x(k,i) * grad_j_mu_x(k,j)
three_body_mu += grad_j_mu_y(k,i) * grad_j_mu_y(k,j)
three_body_mu += grad_j_mu_z(k,i) * grad_j_mu_z(k,j)
enddo
enddo
enddo
three_body_mu_min = min(three_body_mu_min,three_body_mu)
three_body_mu_max = max(three_body_mu_max,three_body_mu)
SOFT_TOUCH three_body_mu_min three_body_mu_max
END_PROVIDER
BEGIN_PROVIDER [double precision, eff_pot_deriv_mu]
implicit none
integer :: i
eff_pot_deriv_mu = 0.d0
do i = 1, elec_num
eff_pot_deriv_mu += eff_pot_deriv_mu_elec(i)
enddo
eff_pot_deriv_mu_min = min(eff_pot_deriv_mu_min,eff_pot_deriv_mu)
eff_pot_deriv_mu_max = max(eff_pot_deriv_mu_max,eff_pot_deriv_mu)
SOFT_TOUCH eff_pot_deriv_mu_min eff_pot_deriv_mu_max
END_PROVIDER

1
src/ezfio_interface.irp.f
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@ -18,6 +18,7 @@ data = [ \
("ao_basis_ao_power" , "integer" , "(ao_num,3)" ),
("ao_basis_ao_expo" , "real" , "(ao_num,ao_prim_num_max)" ),
("ao_basis_ao_coef" , "real" , "(ao_num,ao_prim_num_max)" ),
("jastrow_mu_erf" , "real" , "" ),
("jastrow_jast_a_up_up" , "real" , "" ),
("jastrow_jast_a_up_dn" , "real" , "" ),
("jastrow_jast_b_up_up" , "real" , "" ),