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Code Issues Releases Wiki Activity

Fixed pseudos

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This commit is contained in:
Anthony Scemama 2017-03-17 19:05:30 +01:00
parent 99bcc9c04a
commit 8703a06c4f
3 changed files with 55 additions and 64 deletions
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5
src/AO_Basis/aos.irp.f
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@ -182,7 +182,7 @@ integer function ao_power_index(nx,ny,nz)
end
BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
BEGIN_PROVIDER [ character*(128), l_to_charater, (0:7)]
BEGIN_DOC
! character corresponding to the "L" value of an AO orbital
END_DOC
@ -192,6 +192,9 @@ BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
l_to_charater(2)='D'
l_to_charater(3)='F'
l_to_charater(4)='G'
l_to_charater(5)='H'
l_to_charater(6)='I'
l_to_charater(7)='J'
END_PROVIDER

68
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
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@ -51,22 +51,23 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
print*, 'Providing the nuclear electron pseudo integrals (local)'
call wall_time(wall_1)
wall_0 = wall_1
call cpu_time(cpu_1)
thread_num = 0
! !$OMP PARALLEL &
! !$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, &
! !$OMP wall_0,wall_2,thread_num) &
! !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
! !$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, &
! !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,&
! !$OMP wall_1)
!
! !$ thread_num = omp_get_thread_num()
! !$OMP DO SCHEDULE (guided)
!$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 wall_0,wall_2,thread_num) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
!$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, &
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,&
!$OMP wall_1)
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num
@ -120,8 +121,8 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
endif
enddo
! !$OMP END DO
! !$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
@ -148,23 +149,24 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
print*, 'Providing the nuclear electron pseudo integrals (non-local)'
call wall_time(wall_1)
wall_0 = wall_1
call cpu_time(cpu_1)
thread_num = 0
! !$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 wall_0,wall_2,thread_num) &
! !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
! !$OMP ao_pseudo_integral_non_local,nucl_num,nucl_charge,&
! !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,&
! !$OMP wall_1)
!
! !$ thread_num = omp_get_thread_num()
!
! !$OMP DO SCHEDULE (guided)
!$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 wall_0,wall_2,thread_num) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
!$OMP ao_pseudo_integral_non_local,nucl_num,nucl_charge,&
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,&
!$OMP wall_1)
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE (guided)
!
do j = 1, ao_num
num_A = ao_nucl(j)
@ -217,12 +219,12 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
endif
endif
enddo
!
! !$OMP END DO
!
! !$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ]

46
src/Integrals_Monoelec/pseudopot.f90
View File

@ -15,14 +15,10 @@ double precision function Vps &
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)
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)
integer klocmax,n_k(klocmax_max)
double precision v_k(klocmax_max),dz_k(klocmax_max)
integer lmax,kmax,n_kl(kmax,0:lmax)
double precision v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax)
integer klocmax,n_k(klocmax)
double precision v_k(klocmax),dz_k(klocmax)
double precision Vloc,Vpseudo
Vps=Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) &
@ -36,13 +32,10 @@ double precision function Vps_num &
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)
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)
integer klocmax,n_k(klocmax_max)
double precision v_k(klocmax_max),dz_k(klocmax_max)
integer lmax,kmax,n_kl(kmax,0:lmax)
double precision v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax)
integer klocmax,n_k(klocmax)
double precision v_k(klocmax),dz_k(klocmax)
double precision Vloc_num,Vpseudo_num,v1,v2
integer npts,nptsgrid
nptsgrid=50
@ -54,11 +47,9 @@ end
double precision function Vloc_num(npts_over,xmax,klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c)
implicit none
integer klocmax_max
parameter (klocmax_max=10)
integer klocmax
double precision v_k(klocmax_max),dz_k(klocmax_max)
integer n_k(klocmax_max)
double precision v_k(klocmax),dz_k(klocmax)
integer n_k(klocmax)
integer npts_over,ix,iy,iz
double precision xmax,dx,x,y,z
double precision a(3),b(3),c(3),term,r,orb_phi,g_a,g_b,ac(3),bc(3)
@ -705,12 +696,9 @@ end
double precision function Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c)
implicit none
integer klocmax_max,lmax_max,ntot_max
parameter (klocmax_max=10,lmax_max=2)
parameter (ntot_max=10)
integer klocmax
double precision v_k(klocmax_max),dz_k(klocmax_max),crochet,bigA
integer n_k(klocmax_max)
double precision v_k(klocmax),dz_k(klocmax),crochet,bigA
integer n_k(klocmax)
double precision a(3),g_a,b(3),g_b,c(3),d(3)
integer n_a(3),n_b(3),ntotA,ntotB,ntot,m
integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p
@ -719,6 +707,7 @@ double precision,allocatable :: array_R_loc(:,:,:)
double precision,allocatable :: array_coefs(:,:,:,:,:,:)
double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
fourpi=4.d0*dacos(-1.d0)
f=fourpi**1.5d0
ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
@ -755,8 +744,8 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
dreal=2.d0*d2
allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
allocate (array_R_loc(-2:ntot+klocmax,klocmax,0:ntot))
allocate (array_coefs(0:ntot,0:ntot,0:ntot,0:ntot,0:ntot,0:ntot))
do ktot=-2,ntotA+ntotB+klocmax
do l=0,ntot
@ -2111,9 +2100,7 @@ end
! r : Distance between the Atomic Orbital center and the considered point
double precision function ylm_orb(l,m,c,a,n_a,g_a,r)
implicit none
integer lmax_max,ntot_max
parameter (lmax_max=2)
parameter (ntot_max=14)
integer lmax_max
integer l,m
double precision a(3),g_a,c(3)
double precision prod,binom_func,accu,bigI,ylm,bessel_mod
@ -2131,7 +2118,6 @@ factor=fourpi*dexp(-arg)
areal=2.d0*g_a*ac
ntotA=n_a(1)+n_a(2)+n_a(3)
if(ntotA.gt.ntot_max)stop 'increase ntot_max'
if(ac.eq.0.d0)then
ylm_orb=dsqrt(fourpi)*r**ntotA*dexp(-g_a*r**2)*bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))