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Realy ugly (need to use create_ez and set alpha and beta), but working

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This commit is contained in:
Thomas Applencourt 2015-04-10 09:43:28 +02:00
parent 64ea60c727
commit 1cb79a58a4
7 changed files with 124 additions and 66 deletions
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2
scripts/get_basis.sh
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@ -45,6 +45,6 @@ fi
#${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}" $atoms
cp He.dz_filipi.basis ${tmpfile}
cp /home/razoa/quantum_package/scripts/pseudo/burkatzki_dz.basis ${tmpfile}
echo ${tmpfile}

14
scripts/pseudo/create_ez.sh Executable file
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@ -0,0 +1,14 @@
#!/bin/bash
# $1 name
# $2 mult
echo "name" $1
echo "mul" $2
echo "Zeff" $3
echo "\`get_basis.sh\` need to be changed"
rm -R $1.ezfio
qp_create_ezfio_from_xyz $1.xyz -b "cc-pvdz" -m $2
~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py --ezfio $1.ezfio/ --atom $1 --zeff $3
qp_edit -c $1.ezfio

27
scripts/pseudo/put_pseudo_in_ezfio.py
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@ -4,7 +4,7 @@
Create the pseudo potential for a given atom
Usage:
put_pseudo_in_ezfio.py --ezfio=<path> --atom=<atom>...
put_pseudo_in_ezfio.py --ezfio=<path> --atom=<atom>... --zeff=<charge>...
"""
@ -96,9 +96,14 @@ def get_v_n_dz_l_nonlocal(str_ele):
except ValueError:
pass
else:
l_v_kl.append((v, l))
l_n_kl.append((n, l))
l_dz_kl.append((dz, l))
l_v_kl.append([v])
l_n_kl.append([n])
l_dz_kl.append([dz])
if not l_v_kl:
l_v_kl.append([0.])
l_n_kl.append([0])
l_dz_kl.append([0.])
return l_v_kl, l_n_kl, l_dz_kl
@ -175,9 +180,11 @@ if __name__ == "__main__":
print l_n_kl
print l_dz_kl
if l_v_kl:
ezfio.pseudo_lmax = max([i[1] for i in l_v_kl]) + 1
ezfio.pseudo_kmax = len(l_v_kl)
ezfio.pseudo_v_kl = l_v_kl
ezfio.pseudo_n_kl = l_n_kl
ezfio.pseudo_dz_kl = l_dz_kl
ezfio.pseudo_lmaxpo = len(l_v_kl)
ezfio.pseudo_kmax = len(l_v_kl[0])
ezfio.pseudo_v_kl = l_v_kl
ezfio.pseudo_n_kl = l_n_kl
ezfio.pseudo_dz_kl = l_dz_kl
if arguments["--zeff"]:
ezfio.nuclei_nucl_charge = map(int, arguments["--zeff"])

15
src/MonoInts/int.f90
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@ -8,7 +8,7 @@ implicit none
integer n_a(3),n_b(3)
double precision g_a,g_b,a(3),b(3),c(3)
integer kmax_max,lmax_max
parameter (kmax_max=2,lmax_max=2)
parameter (kmax_max=4,lmax_max=2)
integer lmax,kmax,n_kl(kmax_max,0:lmax_max)
double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max)
integer klocmax_max
@ -18,7 +18,7 @@ double precision v_k(klocmax_max),dz_k(klocmax_max)
double precision Vloc,Vpseudo
Vps=Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) &
+Vpseudo(lmax,kmax,v_kl,n_kl,dz_kl,a,n_a,g_a,b,n_b,g_b,c)
+Vpseudo(lmax,kmax,v_kl,n_kl,dz_kl,a,n_a,g_a,b,n_b,g_b,c)
end
!!
!! Vps_num: brute force numerical evaluation of the same matrix element Vps
@ -29,7 +29,7 @@ implicit none
integer n_a(3),n_b(3)
double precision g_a,g_b,a(3),b(3),c(3),rmax
integer kmax_max,lmax_max
parameter (kmax_max=2,lmax_max=2)
parameter (kmax_max=4,lmax_max=2)
integer lmax,kmax,n_kl(kmax_max,0:lmax_max)
double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max)
integer klocmax_max;parameter (klocmax_max=10)
@ -170,12 +170,13 @@ end
double precision function Vpseudo &
(lmax,kmax,v_kl,n_kl,dz_kl,a,n_a,g_a,b,n_b,g_b,c)
implicit none
double precision, intent(in) :: a(3),g_a,b(3),g_b,c(3)
integer kmax_max,lmax_max,ntot_max,nkl_max
parameter (kmax_max=2,lmax_max=2,nkl_max=4)
parameter (kmax_max=4,lmax_max=2,nkl_max=4)
parameter (ntot_max=10)
integer lmax,kmax,n_kl(kmax_max,0:lmax_max),l,k
double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max)
double precision a(3),g_a,b(3),g_b,c(3)
double precision fourpi,f,prod,prodp,binom,accu,bigR,bigI,ylm
double precision theta_AC0,phi_AC0,theta_BC0,phi_BC0,ac,bc,big
double precision areal,freal,breal,t1,t2,int_prod_bessel
@ -474,7 +475,7 @@ end
double precision function Vpseudo_num(npts,rmax,lmax,kmax,v_kl,n_kl,dz_kl,a,n_a,g_a,b,n_b,g_b,c)
implicit none
integer kmax_max,lmax_max
parameter (kmax_max=2,lmax_max=2)
parameter (kmax_max=4,lmax_max=2)
integer lmax,kmax, n_kl(kmax_max,0:lmax_max),l,m,k,kk
double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max)
double precision a(3),g_a,b(3),g_b,c(3),ac(3),bc(3)
@ -486,6 +487,7 @@ do l=1,3
ac(l)=a(l)-c(l)
bc(l)=b(l)-c(l)
enddo
dr=rmax/npts
sum=0.d0
do l=0,lmax
@ -571,6 +573,7 @@ double precision int_prod_bessel_loc,binom,accu,prod,ylm,bigI,arg
accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
enddo
Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3))
!bigI frequantly is null
return
endif

122
src/MonoInts/pot_ao_ints.irp.f
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@ -8,7 +8,8 @@
double precision :: A_center(3),B_center(3),C_center(3)
integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult, Vloc, Vpseudo
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult, Vloc, Vpseudo, Vpseudo_num
double precision :: dump
integer :: nucl_numC
! Important for OpenMP
@ -20,27 +21,34 @@
!
integer klocmax
integer, allocatable :: n_k(:)
double precision, allocatable :: v_k(:), dz_k(:)
! integer, allocatable :: n_k(:)
! double precision, allocatable :: v_k(:), dz_k(:)
!
! call ezfio_get_pseudo_klocmax(klocmax)
!
! allocate(n_k(klocmax),v_k(klocmax), dz_k(klocmax))
!
! call ezfio_get_pseudo_v_k(v_k)
! call ezfio_get_pseudo_n_k(n_k)
! call ezfio_get_pseudo_dz_k(dz_k)
call ezfio_get_pseudo_klocmax(klocmax)
klocmax = 3
allocate(n_k(klocmax),v_k(klocmax), dz_k(klocmax))
integer :: n_k(3)
double precision :: v_k(3), dz_k(3)
call ezfio_get_pseudo_v_k(v_k)
call ezfio_get_pseudo_n_k(n_k)
call ezfio_get_pseudo_dz_k(dz_k)
v_k(1) = 1.00000000d0
v_k(2) = 5.35838717
v_k(3) = -2.07764789
print*, "klocmax", klocmax
n_k(1) = -1
n_k(2) = 1
n_k(3) = 0
print*, "n_k_ezfio", n_k
print*, "v_k_ezfio",v_k
print*, "dz_k_ezfio", dz_k
call ezfio_get_pseudo_v_k(v_k)
call ezfio_get_pseudo_n_k(n_k)
call ezfio_get_pseudo_dz_k(dz_k)
dz_k(1) = 5.35838717
dz_k(2) = 3.67918975
dz_k(3) = 1.60507673
print*, "klocmax", klocmax
@ -56,72 +64,98 @@
!! Parameters of non local part of pseudo:
integer :: kmax,lmax
integer, allocatable :: n_kl(:,:)
double precision, allocatable :: v_kl(:,:), dz_kl(:,:)
integer :: kmax,lmax
integer, allocatable :: n_kl(:,:)
double precision, allocatable :: v_kl(:,:), dz_kl(:,:)
call ezfio_get_pseudo_lmax(lmax)
call ezfio_get_pseudo_lmaxpo(lmax)
call ezfio_get_pseudo_kmax(kmax)
!lmax plus one -> lmax
lmax = lmax - 1
allocate(n_kl(kmax,0:lmax), v_kl(kmax,0:lmax), dz_kl(kmax,0:lmax))
call ezfio_get_pseudo_n_kl(n_kl)
call ezfio_get_pseudo_v_kl(v_kl)
call ezfio_get_pseudo_dz_kl(dz_kl)
print*, "raw"
print*, "lmax",lmax
print*, "kmax", kmax
print*, "lmax",lmax
print*,"n_kl_ezfio", n_kl
print*,"v_kl_ezfio", v_kl
print*,"dz_kl_ezfio", dz_kl
! lmax = 1
! kmax = 1
! integer :: n_kl(1,0:1)
! double precision :: v_kl(1,0:1), dz_kl(1,0:1)
! v_kl(1,0) =10.69640234
! n_kl(1,0) = 0
! dz_kl(1,0) = 1.32389367
!
! v_kl(1,1) = 10.11238853
! n_kl(1,1) = 0
! dz_kl(1,1) = 1.14052020
!
! print*, "kmax", kmax
! print*, "lmax",lmax
!
! print*,"n_kl_ezfio", n_kl
! print*,"v_kl_ezfio", v_kl
! print*,"dz_kl_ezfio", dz_kl
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, A_center, B_center, C_center, power_A, power_B, &
!$OMP num_A, num_B, Z, c, n_pt_in) &
!$OMP num_A, num_B, Z, c, n_pt_in, dump) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge, &
!$OMP v_k, n_k, dz_k, klocmax, &
!$OMP lmax,kmax,v_kl,n_kl,dz_kl)
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num
power_A(1)= ao_power(j,1)
power_A(2)= ao_power(j,2)
power_A(3)= ao_power(j,3)
num_A = ao_nucl(j)
A_center(1) = nucl_coord(num_A,1)
A_center(2) = nucl_coord(num_A,2)
A_center(3) = nucl_coord(num_A,3)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
power_B(1)= ao_power(i,1)
power_B(2)= ao_power(i,2)
power_B(3)= ao_power(i,3)
num_B = ao_nucl(i)
B_center(1) = nucl_coord(num_B,1)
B_center(2) = nucl_coord(num_B,2)
B_center(3) = nucl_coord(num_B,3)
power_B(1:3)= ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l=1,ao_prim_num(j)
alpha = ao_expo_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_transp(m,i)
double precision :: c
c = 0.d0
do k = 1, nucl_num
double precision :: Z,c
double precision :: Z
Z = nucl_charge(k)
C_center(1) = nucl_coord(k,1)
C_center(2) = nucl_coord(k,2)
C_center(3) = nucl_coord(k,3)
c = c + Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
c = c - Vloc(klocmax,v_k,n_k,dz_k,A_center,power_A,alpha,B_center,power_B,beta,C_center)
c = c - Vpseudo(lmax,kmax,v_kl,n_kl,dz_kl,A_center,power_A,alpha,B_center,power_B,C_center)
C_center(1:3) = nucl_coord(k,1:3)
c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
c = c + Vloc( klocmax ,v_k ,n_k ,dz_k, A_center,power_A,alpha,B_center,power_B,beta,C_center)
c = c + Vpseudo(lmax,kmax,v_kl,n_kl,dz_kl,A_center,power_A,alpha,B_center,power_B,beta,C_center)
! c = c - Vps(A_center,power_A,alpha,B_center,power_B,beta,C_center,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
enddo
ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) - &
ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + &
ao_coef_transp(l,j)*ao_coef_transp(m,i)*c
enddo
enddo

8
src/MonoInts/pseudo.ezfio_config
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@ -3,8 +3,8 @@ pseudo
v_k double precision (pseudo_klocmax)
n_k integer (pseudo_klocmax)
dz_k double precision (pseudo_klocmax)
lmax integer
lmaxpo integer
kmax integer
v_kl double precision (pseudo_kmax,pseudo_lmax)
n_kl integer (pseudo_kmax,pseudo_lmax)
dz_kl double precision (pseudo_kmax,pseudo_lmax)
v_kl double precision (pseudo_kmax,pseudo_lmaxpo)
n_kl integer (pseudo_kmax,pseudo_lmaxpo)
dz_kl double precision (pseudo_kmax,pseudo_lmaxpo)

2
src/MonoInts/test_michel.irp.f
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@ -114,7 +114,7 @@ program compute_integrals_pseudo
integer, allocatable :: n_kl(:,:)
double precision, allocatable :: v_kl(:,:), dz_kl(:,:)
call ezfio_get_pseudo_lmax(lmax)
call ezfio_get_pseudo_lmaxpo(lmax)
call ezfio_get_pseudo_kmax(kmax)
lmax = lmax - 1