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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
00770d6c95
318
plugins/local/tc_scf/jast_schmos_90.irp.f
Normal file
318
plugins/local/tc_scf/jast_schmos_90.irp.f
Normal file
@ -0,0 +1,318 @@
|
||||
BEGIN_PROVIDER [integer , m_max_sm_7]
|
||||
&BEGIN_PROVIDER [integer , n_max_sm_7]
|
||||
&BEGIN_PROVIDER [integer , o_max_sm_7]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
|
||||
! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_7 version of Table IV
|
||||
END_DOC
|
||||
m_max_sm_7 = 4
|
||||
n_max_sm_7 = 0
|
||||
o_max_sm_7 = 4
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer , m_max_sm_9]
|
||||
&BEGIN_PROVIDER [integer , n_max_sm_9]
|
||||
&BEGIN_PROVIDER [integer , o_max_sm_9]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
|
||||
! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_9 version of Table IV
|
||||
END_DOC
|
||||
m_max_sm_9 = 4
|
||||
n_max_sm_9 = 2
|
||||
o_max_sm_9 = 4
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer , m_max_sm_17]
|
||||
&BEGIN_PROVIDER [integer , n_max_sm_17]
|
||||
&BEGIN_PROVIDER [integer , o_max_sm_17]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
|
||||
! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_17 version of Table IV
|
||||
END_DOC
|
||||
m_max_sm_17 = 6
|
||||
n_max_sm_17 = 2
|
||||
o_max_sm_17 = 6
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, c_mn_o_sm_7, (0:m_max_sm_7,0:n_max_sm_7,0:o_max_sm_7,2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
!c_mn_o_7(0:4,0:4,2:10) = coefficient for the SM_7 correlation factor as given is Table IV of
|
||||
! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the first index (0:4) is the "m" integer for the 1e part
|
||||
! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_7
|
||||
! the third index (0:4) is the "o" integer for the 2e part
|
||||
! the fourth index (2:10) is the nuclear charge of the atom
|
||||
END_DOC
|
||||
c_mn_o_sm_7 = 0.d0
|
||||
integer :: i
|
||||
do i = 2, 10 ! loop over nuclear charge
|
||||
c_mn_o_sm_7(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
|
||||
enddo
|
||||
! He atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_7(0,0,2,2) = 0.50516d0
|
||||
c_mn_o_sm_7(0,0,3,2) = -0.19313d0
|
||||
c_mn_o_sm_7(0,0,4,2) = 0.30276d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_7(2,0,0,2) = -0.16995d0
|
||||
c_mn_o_sm_7(3,0,0,2) = -0.34505d0
|
||||
c_mn_o_sm_7(4,0,0,2) = -0.54777d0
|
||||
! Ne atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_7(0,0,2,10) = -0.792d0
|
||||
c_mn_o_sm_7(0,0,3,10) = 1.05232d0
|
||||
c_mn_o_sm_7(0,0,4,10) = -0.65615d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_7(2,0,0,10) = -0.13312d0
|
||||
c_mn_o_sm_7(3,0,0,10) = -0.00131d0
|
||||
c_mn_o_sm_7(4,0,0,10) = 0.09083d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, c_mn_o_sm_9, (0:m_max_sm_9,0:n_max_sm_9,0:o_max_sm_9,2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
!c_mn_o_9(0:4,0:4,2:10) = coefficient for the SM_9 correlation factor as given is Table IV of
|
||||
! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the first index (0:4) is the "m" integer for the 1e part
|
||||
! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_9
|
||||
! the third index (0:4) is the "o" integer for the 2e part
|
||||
! the fourth index (2:10) is the nuclear charge of the atom
|
||||
END_DOC
|
||||
c_mn_o_sm_9 = 0.d0
|
||||
integer :: i
|
||||
do i = 2, 10 ! loop over nuclear charge
|
||||
c_mn_o_sm_9(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
|
||||
enddo
|
||||
! He atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_9(0,0,2,2) = 0.50516d0
|
||||
c_mn_o_sm_9(0,0,3,2) = -0.19313d0
|
||||
c_mn_o_sm_9(0,0,4,2) = 0.30276d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_9(2,0,0,2) = -0.16995d0
|
||||
c_mn_o_sm_9(3,0,0,2) = -0.34505d0
|
||||
c_mn_o_sm_9(4,0,0,2) = -0.54777d0
|
||||
! Ne atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_9(0,0,2,10) = -0.792d0
|
||||
c_mn_o_sm_9(0,0,3,10) = 1.05232d0
|
||||
c_mn_o_sm_9(0,0,4,10) = -0.65615d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_9(2,0,0,10) = -0.13312d0
|
||||
c_mn_o_sm_9(3,0,0,10) = -0.00131d0
|
||||
c_mn_o_sm_9(4,0,0,10) = 0.09083d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, c_mn_o_sm_17, (0:m_max_sm_17,0:n_max_sm_17,0:o_max_sm_17,2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
!c_mn_o_17(0:4,0:4,2:10) = coefficient for the SM_17 correlation factor as given is Table IV of
|
||||
! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the first index (0:4) is the "m" integer for the 1e part
|
||||
! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_17
|
||||
! the third index (0:4) is the "o" integer for the 2e part
|
||||
! the fourth index (2:10) is the nuclear charge of the atom
|
||||
END_DOC
|
||||
c_mn_o_sm_17 = 0.d0
|
||||
integer :: i
|
||||
do i = 2, 10 ! loop over nuclear charge
|
||||
c_mn_o_sm_17(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
|
||||
enddo
|
||||
! He atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_17(0,0,2,2) = 0.09239d0
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||||
c_mn_o_sm_17(0,0,3,2) = -0.38664d0
|
||||
c_mn_o_sm_17(0,0,4,2) = 0.95764d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_17(2,0,0,2) = 0.23208d0
|
||||
c_mn_o_sm_17(3,0,0,2) = -0.45032d0
|
||||
c_mn_o_sm_17(4,0,0,2) = 0.82777d0
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||||
c_mn_o_sm_17(2,2,0,2) = -4.15388d0
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||||
! ee-n terms
|
||||
c_mn_o_sm_17(2,0,2,2) = 0.80622d0
|
||||
c_mn_o_sm_17(2,2,2,2) = 10.19704d0
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||||
c_mn_o_sm_17(4,0,2,2) = -4.96259d0
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||||
c_mn_o_sm_17(2,0,4,2) = -1.35647d0
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||||
c_mn_o_sm_17(4,2,2,2) = -5.90907d0
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||||
c_mn_o_sm_17(6,0,2,2) = 0.90343d0
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||||
c_mn_o_sm_17(4,0,4,2) = 5.50739d0
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||||
c_mn_o_sm_17(2,2,4,2) = -0.03154d0
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||||
c_mn_o_sm_17(2,0,6,2) = -1.1051860
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||||
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||||
|
||||
! Ne atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_17(0,0,2,10) = -0.80909d0
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||||
c_mn_o_sm_17(0,0,3,10) = -0.00219d0
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||||
c_mn_o_sm_17(0,0,4,10) = 0.59188d0
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||||
! one-electron terms
|
||||
c_mn_o_sm_17(2,0,0,10) = -0.00567d0
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||||
c_mn_o_sm_17(3,0,0,10) = 0.14011d0
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||||
c_mn_o_sm_17(4,0,0,10) = -0.05671d0
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||||
c_mn_o_sm_17(2,2,0,10) = -3.33767d0
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||||
! ee-n terms
|
||||
c_mn_o_sm_17(2,0,2,10) = 1.95067d0
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||||
c_mn_o_sm_17(2,2,2,10) = 6.83340d0
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||||
c_mn_o_sm_17(4,0,2,10) = -3.29231d0
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||||
c_mn_o_sm_17(2,0,4,10) = -2.44998d0
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||||
c_mn_o_sm_17(4,2,2,10) = -2.13029d0
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||||
c_mn_o_sm_17(6,0,2,10) = 2.25768d0
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||||
c_mn_o_sm_17(4,0,4,10) = 1.97951d0
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||||
c_mn_o_sm_17(2,2,4,10) = -2.0924160
|
||||
c_mn_o_sm_17(2,0,6,10) = 0.35493d0
|
||||
|
||||
END_PROVIDER
|
||||
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||||
BEGIN_PROVIDER [ double precision, b_I_sm_90,(2:10)]
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||||
&BEGIN_PROVIDER [ double precision, d_I_sm_90,(2:10)]
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||||
implicit none
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||||
BEGIN_DOC
|
||||
! "b_I" and "d_I" parameters of Eqs. (4) and (5) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
END_DOC
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||||
b_I_sm_90 = 1.d0
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||||
d_I_sm_90 = 1.d0
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||||
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||||
END_PROVIDER
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||||
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||||
subroutine get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
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||||
implicit none
|
||||
double precision, intent(in) :: r1(3),r2(3),rI(3)
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||||
integer, intent(in) :: sm_j, i_charge
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||||
double precision, intent(out):: j_1e,j_2e,j_een,j_tot
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||||
BEGIN_DOC
|
||||
! Jastrow function as in Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the i_charge variable is the integer specifying the charge of the atom for the Jastrow
|
||||
! the sm_j integer variable represents the "quality" of the jastrow : sm_j = 7, 9, 17
|
||||
END_DOC
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||||
double precision :: r_inucl,r_jnucl,r_ij,b_I, d_I
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||||
b_I = b_I_sm_90(i_charge)
|
||||
d_I = d_I_sm_90(i_charge)
|
||||
call get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||||
call jastrow_func_sm_90(r_inucl,r_jnucl,r_ij,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
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||||
end
|
||||
|
||||
subroutine get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! rescaled variables of Eq. (5) and (6) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the "b_I" and "d_I" parameters are the same as in Eqs. (5) and (6)
|
||||
END_DOC
|
||||
double precision, intent(in) :: r1(3),r2(3),rI(3)
|
||||
double precision, intent(in) :: b_I, d_I
|
||||
double precision, intent(out):: r_inucl,r_jnucl,r_ij
|
||||
double precision :: rin, rjn, rij
|
||||
integer :: i
|
||||
rin = 0.d0
|
||||
rjn = 0.d0
|
||||
rij = 0.d0
|
||||
do i = 1,3
|
||||
rin += (r1(i) - rI(i)) * (r1(i) - rI(i))
|
||||
rjn += (r2(i) - rI(i)) * (r2(i) - rI(i))
|
||||
rij += (r2(i) - r1(i)) * (r2(i) - r1(i))
|
||||
enddo
|
||||
rin = dsqrt(rin)
|
||||
rjn = dsqrt(rjn)
|
||||
rij = dsqrt(rij)
|
||||
r_inucl = b_I * rin/(1.d0 + b_I * rin)
|
||||
r_jnucl = b_I * rjn/(1.d0 + b_I * rjn)
|
||||
r_ij = d_I * rij/(1.d0 + b_I * rij)
|
||||
end
|
||||
|
||||
subroutine jastrow_func_sm_90(r_inucl,r_jnucl,r_ij,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Jastrow function as in Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! Here the r_inucl, r_jnucl are the rescaled variables as defined in Eq. (5) with "b_I"
|
||||
! r_ij is the rescaled variable as defined in Eq. (6) with "d_I"
|
||||
! the i_charge variable is the integer specifying the charge of the atom for the Jastrow
|
||||
! the sm_j integer variable represents the "quality" of the jastrow : sm_j = 7, 9, 17
|
||||
!
|
||||
! it returns the j_1e : sum of terms with "o" = "n" = 0, "m" /= 0,
|
||||
! j_2e : sum of terms with "m" = "n" = 0, "o" /= 0,
|
||||
! j_een : sum of terms with "m" /=0, "n" /= 0, "o" /= 0,
|
||||
! j_tot : the total sum
|
||||
END_DOC
|
||||
double precision, intent(in) :: r_inucl,r_jnucl,r_ij
|
||||
integer, intent(in) :: sm_j,i_charge
|
||||
double precision, intent(out):: j_1e,j_2e,j_een,j_tot
|
||||
j_1e = 0.D0
|
||||
j_2e = 0.D0
|
||||
j_een = 0.D0
|
||||
double precision :: delta_mn,jastrow_sm_90_atomic
|
||||
integer :: m,n,o
|
||||
BEGIN_TEMPLATE
|
||||
! pure 2e part
|
||||
n = 0
|
||||
m = 0
|
||||
if(sm_j == $X )then
|
||||
do o = 1, o_max_sm_$X
|
||||
if(dabs(c_mn_o_sm_$X(m,n,o,i_charge)).lt.1.d-10)cycle
|
||||
j_2e += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
enddo
|
||||
! else
|
||||
! print*,'sm_j = ',sm_j
|
||||
! print*,'not implemented, stop'
|
||||
! stop
|
||||
endif
|
||||
! pure one-e part
|
||||
o = 0
|
||||
if(sm_j == $X)then
|
||||
do n = 2, n_max_sm_$X
|
||||
do m = 2, m_max_sm_$X
|
||||
j_1e += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
enddo
|
||||
enddo
|
||||
! else
|
||||
! print*,'sm_j = ',sm_j
|
||||
! print*,'not implemented, stop'
|
||||
! stop
|
||||
endif
|
||||
! e-e-n part
|
||||
if(sm_j == $X)then
|
||||
do o = 1, o_max_sm_$X
|
||||
do m = 2, m_max_sm_$X
|
||||
do n = 2, n_max_sm_$X
|
||||
j_een += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
! print*,'sm_j = ',sm_j
|
||||
! print*,'not implemented, stop'
|
||||
! stop
|
||||
endif
|
||||
j_tot = j_1e + j_2e + j_een
|
||||
SUBST [ X]
|
||||
7 ;;
|
||||
9 ;;
|
||||
17 ;;
|
||||
END_TEMPLATE
|
||||
end
|
||||
|
||||
double precision function jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! contribution to the function of Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! for a given m,n,o and atom
|
||||
END_DOC
|
||||
double precision, intent(in) :: r_inucl,r_jnucl,r_ij
|
||||
integer , intent(in) :: m,n,o,i_charge
|
||||
double precision :: delta_mn
|
||||
if(m==n)then
|
||||
delta_mn = 0.5d0
|
||||
else
|
||||
delta_mn = 1.D0
|
||||
endif
|
||||
jastrow_sm_90_atomic = delta_mn * (r_inucl**m * r_jnucl**n + r_jnucl**m * r_inucl**n)*r_ij**o
|
||||
end
|
||||
69
plugins/local/tc_scf/plot_j_schMos.irp.f
Normal file
69
plugins/local/tc_scf/plot_j_schMos.irp.f
Normal file
@ -0,0 +1,69 @@
|
||||
program plot_j
|
||||
implicit none
|
||||
double precision :: r1(3),rI(3),r2(3)
|
||||
double precision :: r12,dx,xmax, j_1e,j_2e,j_een,j_tot
|
||||
double precision :: j_mu_F_x_j
|
||||
integer :: i,nx,m,i_charge,sm_j
|
||||
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output_He_sm_7,i_unit_output_Ne_sm_7
|
||||
integer :: i_unit_output_He_sm_17,i_unit_output_Ne_sm_17
|
||||
integer :: getUnitAndOpen
|
||||
output='J_SM_7_He'
|
||||
i_unit_output_He_sm_7 = getUnitAndOpen(output,'w')
|
||||
output='J_SM_7_Ne'
|
||||
i_unit_output_Ne_sm_7 = getUnitAndOpen(output,'w')
|
||||
|
||||
output='J_SM_17_He'
|
||||
i_unit_output_He_sm_17 = getUnitAndOpen(output,'w')
|
||||
output='J_SM_17_Ne'
|
||||
i_unit_output_Ne_sm_17 = getUnitAndOpen(output,'w')
|
||||
|
||||
rI = 0.d0
|
||||
r1 = 0.d0
|
||||
r2 = 0.d0
|
||||
r1(1) = 1.5d0
|
||||
xmax = 20.d0
|
||||
r2(1) = -xmax*0.5d0
|
||||
nx = 1000
|
||||
dx = xmax/dble(nx)
|
||||
do i = 1, nx
|
||||
r12 = 0.d0
|
||||
do m = 1, 3
|
||||
r12 += (r1(m) - r2(m))*(r1(m) - r2(m))
|
||||
enddo
|
||||
r12 = dsqrt(r12)
|
||||
double precision :: jmu,env_nucl,jmu_env,jmu_scaled, jmu_scaled_env
|
||||
double precision :: b_I,d_I,r_inucl,r_jnucl,r_ij
|
||||
b_I = 1.D0
|
||||
d_I = 1.D0
|
||||
call get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||||
jmu=j_mu_F_x_j(r12)
|
||||
jmu_scaled=j_mu_F_x_j(r_ij)
|
||||
jmu_env = jmu * env_nucl(r1) * env_nucl(r2)
|
||||
! jmu_scaled_env= jmu_scaled * (1.d0 - env_coef(1) * dexp(-env_expo(1)*r_inucl**2)) * (1.d0 - env_coef(1) * dexp(-env_expo(1)*r_jnucl**2))
|
||||
jmu_scaled_env= jmu_scaled * env_nucl(r1) * env_nucl(r2)
|
||||
! He
|
||||
i_charge = 2
|
||||
! SM 7 Jastrow
|
||||
sm_j = 7
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_He_sm_7,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! SM 17 Jastrow
|
||||
sm_j = 17
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_He_sm_17,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! Ne
|
||||
i_charge = 10
|
||||
! SM 7 Jastrow
|
||||
sm_j = 7
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_Ne_sm_7,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! SM 17 Jastrow
|
||||
sm_j = 17
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_Ne_sm_17,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
r2(1) += dx
|
||||
enddo
|
||||
|
||||
end
|
||||
@ -845,7 +845,13 @@ subroutine fill_buffer_$DOUBLE(i_generator, sp, h1, h2, bannedOrb, banned, fock_
|
||||
if (h0_type == 'CFG') then
|
||||
w = min(w, e_pert(istate) * s_weight(istate,istate)) / c0_weight(istate)
|
||||
else
|
||||
! if(dabs(e_pert(istate) * s_weight(istate,istate)).gt.1.d-5)then
|
||||
! print*,w,e_pert(istate) * s_weight(istate,istate)
|
||||
! endif
|
||||
w = min(w, e_pert(istate) * s_weight(istate,istate))
|
||||
! if(dabs(e_pert(istate) * s_weight(istate,istate)).gt.1.d-5)then
|
||||
! print*,w
|
||||
! endif
|
||||
endif
|
||||
|
||||
end select
|
||||
@ -883,6 +889,10 @@ subroutine fill_buffer_$DOUBLE(i_generator, sp, h1, h2, bannedOrb, banned, fock_
|
||||
w *= dsqrt(dble(n))
|
||||
endif
|
||||
|
||||
if(dabs(w).gt.1.d-5)then
|
||||
print*,w,buf%mini
|
||||
endif
|
||||
|
||||
if(w <= buf%mini) then
|
||||
call add_to_selection_buffer(buf, det, w)
|
||||
end if
|
||||
|
||||
Loading…
Reference in New Issue
Block a user