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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-06-13 16:55:17 +02:00

Added Eq refs

This commit is contained in:
Anthony Scemama 2021-07-30 18:34:45 +02:00
parent 5e8de3e583
commit ccfeef0d4f
2 changed files with 29 additions and 0 deletions

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@ -1,10 +1,13 @@
! Mu Jastrow
! --------------
! See Giner JCP 2021
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
! Eq (11)
END_DOC
integer :: i,j
double precision :: a, b, rij, tmp
@ -34,6 +37,7 @@ END_PROVIDER
implicit none
BEGIN_DOC
! Gradient of the Jastrow factor
! Eq (A1)
END_DOC
integer :: i,j
@ -65,6 +69,7 @@ BEGIN_PROVIDER [ double precision , jast_elec_Mu_lapl, (elec_num_8) ]
implicit none
BEGIN_DOC
! Laplacian of the Jastrow factor
! Eq (A10)
END_DOC
integer :: i,j
@ -100,6 +105,9 @@ END_PROVIDER
&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
BEGIN_DOC
! Needed for 3-body terms
END_DOC
integer :: i,j
double precision :: rij, mu,scal
mu = mu_erf

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@ -2,6 +2,7 @@ BEGIN_PROVIDER [ double precision, Energy_mu ]
implicit none
BEGIN_DOC
! E mu
! Eq.(26-30)
END_DOC
integer :: i
@ -20,6 +21,8 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, E_nucl_elec]
implicit none
!TODO
integer :: i,j
E_nucl_elec = 0.d0
do i = 1, elec_num
@ -35,6 +38,9 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, Eff_pot_mu_elec_simple, (elec_num)]
implicit none
include '../constants.F'
BEGIN_DOC
! Eq.(32)
END_DOC
integer :: i,j
double precision :: rij, mu
mu = mu_erf
@ -58,6 +64,9 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, Eff_pot_mu ]
implicit none
include '../constants.F'
BEGIN_DOC
! Eq.(32)
END_DOC
integer :: i
Eff_pot_mu = 0.d0
do i=1,elec_num
@ -71,6 +80,9 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, Eff_pot_mu_simple ]
implicit none
BEGIN_DOC
! Eq.(32)
END_DOC
include '../constants.F'
integer :: i
Eff_pot_mu_simple = 0.d0
@ -85,6 +97,9 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, eff_pot_deriv_mu_elec, (elec_num) ]
implicit none
BEGIN_DOC
! Eq.(33)
END_DOC
integer :: i,j
double precision :: rij, mu
mu = mu_erf
@ -105,6 +120,9 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, three_body_mu ]
implicit none
BEGIN_DOC
! Eq.(30)
END_DOC
integer :: i,j,k
three_body_mu = 0.d0
do i = 1, elec_num
@ -131,6 +149,9 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, eff_pot_deriv_mu]
implicit none
BEGIN_DOC
! Eq.(33)
END_DOC
integer :: i
eff_pot_deriv_mu = 0.d0
do i = 1, elec_num