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Compiles with IRPF90/ninja

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This commit is contained in:
Anthony Scemama 2015-05-28 01:22:02 +02:00
parent 80210ba8cc
commit 0267780a19
10 changed files with 28 additions and 26 deletions
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4
scripts/module/create_Makefile_depend.sh
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@ -23,12 +23,12 @@ DEPS="$NEEDED_MODULES"
for M in ${DEPS} for M in ${DEPS}
do do
# X is the list of external source files # X is the list of external source files
X=$(grep 'SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2) X=$(grep '^SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
for f in ${X} for f in ${X}
do do
SRC+=" ${M}/${f}" SRC+=" ${M}/${f}"
done done
X=$(grep 'OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2) X=$(grep '^OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
for f in ${X} for f in ${X}
do do
OBJ+=" IRPF90_temp/${M}/${f/IRPF90_temp//}" OBJ+=" IRPF90_temp/${M}/${f/IRPF90_temp//}"

2
src/AOs/dimensions_integrals.irp.f
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@ -3,7 +3,7 @@
implicit none implicit none
integer :: n_pt_sup integer :: n_pt_sup
integer :: prim_power_l_max integer :: prim_power_l_max
include 'constants.F' include 'include/constants.F'
prim_power_l_max = maxval(ao_power) prim_power_l_max = maxval(ao_power)
n_pt_max_integrals = 24 * prim_power_l_max + 4 n_pt_max_integrals = 24 * prim_power_l_max + 4
n_pt_max_i_x = 8 * prim_power_l_max n_pt_max_i_x = 8 * prim_power_l_max

3
src/Determinants/Makefile
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@ -1,6 +1,7 @@
# Define here all new external source files and objects.Don't forget to prefix the # Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/ # object files with IRPF90_temp/
SRC=H_apply_template.f #SRC=H_apply_template.f
SRC=
OBJ= OBJ=
include $(QPACKAGE_ROOT)/src/Makefile.common include $(QPACKAGE_ROOT)/src/Makefile.common

16
src/Integrals_Bielec/ao_bi_integrals.irp.f
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@ -519,7 +519,7 @@ double precision function general_primitive_integral(dim, &
! Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives ! Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
END_DOC END_DOC
integer,intent(in) :: dim integer,intent(in) :: dim
include 'constants.F' include 'include/constants.F'
double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv
double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv
integer, intent(in) :: iorder_p(3) integer, intent(in) :: iorder_p(3)
@ -665,7 +665,7 @@ double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,
integer :: n_pt_sup integer :: n_pt_sup
double precision :: p,q,denom,coeff double precision :: p,q,denom,coeff
double precision :: I_f double precision :: I_f
include 'constants.F' include 'include/constants.F'
if(iand(a_x+b_x+c_x+d_x,1).eq.1.or.iand(a_y+b_y+c_y+d_y,1).eq.1.or.iand(a_z+b_z+c_z+d_z,1).eq.1)then if(iand(a_x+b_x+c_x+d_x,1).eq.1.or.iand(a_y+b_y+c_y+d_y,1).eq.1.or.iand(a_z+b_z+c_z+d_z,1).eq.1)then
ERI = 0.d0 ERI = 0.d0
return return
@ -859,7 +859,7 @@ subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_i
integer, intent(in) :: a_x,d_x integer, intent(in) :: a_x,d_x
double precision, intent(in) :: P_center, Q_center double precision, intent(in) :: P_center, Q_center
double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2 double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2
include 'constants.F' include 'include/constants.F'
double precision,intent(out) :: d(0:max_dim) double precision,intent(out) :: d(0:max_dim)
double precision :: accu double precision :: accu
accu = 0.d0 accu = 0.d0
@ -916,7 +916,7 @@ subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
! recursive function involved in the bielectronic integral ! recursive function involved in the bielectronic integral
END_DOC END_DOC
integer , intent(in) :: n_pt_in integer , intent(in) :: n_pt_in
include 'constants.F' include 'include/constants.F'
double precision,intent(inout) :: d(0:max_dim) double precision,intent(inout) :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in) :: a,c integer, intent(in) :: a,c
@ -950,7 +950,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
! recursive function involved in the bielectronic integral ! recursive function involved in the bielectronic integral
END_DOC END_DOC
integer , intent(in) :: n_pt_in integer , intent(in) :: n_pt_in
include 'constants.F' include 'include/constants.F'
double precision,intent(inout) :: d(0:max_dim) double precision,intent(inout) :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in) :: a,c integer, intent(in) :: a,c
@ -1036,7 +1036,7 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
! recursive function involved in the bielectronic integral ! recursive function involved in the bielectronic integral
END_DOC END_DOC
integer , intent(in) :: n_pt_in integer , intent(in) :: n_pt_in
include 'constants.F' include 'include/constants.F'
double precision,intent(inout) :: d(0:max_dim) double precision,intent(inout) :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in) :: c integer, intent(in) :: c
@ -1090,7 +1090,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
! recursive function involved in the bielectronic integral ! recursive function involved in the bielectronic integral
END_DOC END_DOC
integer , intent(in) :: n_pt_in integer , intent(in) :: n_pt_in
include 'constants.F' include 'include/constants.F'
double precision,intent(inout) :: d(0:max_dim) double precision,intent(inout) :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in) :: c integer, intent(in) :: c
@ -1152,7 +1152,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
! recursive function involved in the bielectronic integral ! recursive function involved in the bielectronic integral
END_DOC END_DOC
integer , intent(in) :: dim integer , intent(in) :: dim
include 'constants.F' include 'include/constants.F'
double precision :: d(0:max_dim) double precision :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in) :: c integer, intent(in) :: c

14
src/Integrals_Monoelec/pot_ao_ints.irp.f
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@ -148,7 +148,7 @@ double precision :: P_center(3)
double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor
double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi
double precision :: V_e_n,const_factor,dist_integral,tmp double precision :: V_e_n,const_factor,dist_integral,tmp
include 'constants.F' include 'include/constants.F'
if ( (A_center(1)/=B_center(1)).or. & if ( (A_center(1)/=B_center(1)).or. &
(A_center(2)/=B_center(2)).or. & (A_center(2)/=B_center(2)).or. &
(A_center(3)/=B_center(3)).or. & (A_center(3)/=B_center(3)).or. &
@ -351,7 +351,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in):: a,c integer, intent(in):: a,c
double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2) double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2)
include 'constants.F' include 'include/constants.F'
double precision :: X(0:max_dim) double precision :: X(0:max_dim)
double precision :: Y(0:max_dim) double precision :: Y(0:max_dim)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y
@ -417,7 +417,7 @@ end
recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim) recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
implicit none implicit none
integer , intent(in) :: dim integer , intent(in) :: dim
include 'constants.F' include 'include/constants.F'
double precision :: d(0:max_dim) double precision :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in):: c integer, intent(in):: c
@ -492,7 +492,7 @@ implicit none
double precision :: alpha double precision :: alpha
integer :: n integer :: n
double precision :: dble_fact double precision :: dble_fact
include 'constants.F' include 'include/constants.F'
!if(iand(n,1).eq.1)then !if(iand(n,1).eq.1)then
! int_gaus_pol= 0.d0 ! int_gaus_pol= 0.d0
@ -521,7 +521,7 @@ double precision function V_r(n,alpha)
implicit none implicit none
double precision :: alpha, fact double precision :: alpha, fact
integer :: n integer :: n
include 'constants.F' include 'include/constants.F'
if(iand(n,1).eq.1)then if(iand(n,1).eq.1)then
V_r = 0.5d0 * fact(ishft(n,-1)) / (alpha ** (ishft(n,-1) + 1)) V_r = 0.5d0 * fact(ishft(n,-1)) / (alpha ** (ishft(n,-1) + 1))
else else
@ -549,7 +549,7 @@ implicit none
!! integral on "theta" with boundaries ( 0 ; pi) of [ cos(theta) **n sin(theta) **m ] !! integral on "theta" with boundaries ( 0 ; pi) of [ cos(theta) **n sin(theta) **m ]
integer :: n,m,i integer :: n,m,i
double precision :: Wallis, prod double precision :: Wallis, prod
include 'constants.F' include 'include/constants.F'
V_theta = 0.d0 V_theta = 0.d0
prod = 1.d0 prod = 1.d0
do i = 0,ishft(n,-1)-1 do i = 0,ishft(n,-1)-1
@ -565,7 +565,7 @@ double precision function Wallis(n)
implicit none implicit none
double precision :: fact double precision :: fact
integer :: n,p integer :: n,p
include 'constants.F' include 'include/constants.F'
if(iand(n,1).eq.0)then if(iand(n,1).eq.0)then
Wallis = fact(ishft(n,-1)) Wallis = fact(ishft(n,-1))
Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis) Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis)

2
src/Makefile.common
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@ -1,5 +1,5 @@
.PHONY: default silent .PHONY: default silent
export
ifneq ($(IN_MAKE),1) ifneq ($(IN_MAKE),1)
default: default:

3
src/Perturbation/Makefile
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@ -1,6 +1,7 @@
# Define here all new external source files and objects.Don't forget to prefix the # Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/ # object files with IRPF90_temp/
SRC=perturbation_template.f SRC=
#SRC=perturbation_template.f
OBJ= OBJ=
include $(QPACKAGE_ROOT)/src/Makefile.common include $(QPACKAGE_ROOT)/src/Makefile.common

6
src/Utils/integration.irp.f
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@ -6,7 +6,7 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph
! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2) ! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
END_DOC END_DOC
implicit none implicit none
include 'constants.F' include 'include/constants.F'
integer, intent(in) :: dim integer, intent(in) :: dim
integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1) integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1)
double precision, intent(in) :: alpha, beta ! exponents double precision, intent(in) :: alpha, beta ! exponents
@ -53,7 +53,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) ! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
END_DOC END_DOC
implicit none implicit none
include 'constants.F' include 'include/constants.F'
integer, intent(in) :: dim integer, intent(in) :: dim
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
double precision, intent(in) :: alpha, beta ! exponents double precision, intent(in) :: alpha, beta ! exponents
@ -131,7 +131,7 @@ subroutine give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_k,iorder
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) ! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
END_DOC END_DOC
implicit none implicit none
include 'constants.F' include 'include/constants.F'
integer, intent(in) :: dim integer, intent(in) :: dim
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
double precision, intent(in) :: alpha, beta, gama ! exponents double precision, intent(in) :: alpha, beta, gama ! exponents

2
src/Utils/need.irp.f
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@ -46,7 +46,7 @@
double precision function rinteg(n,u) double precision function rinteg(n,u)
implicit double precision(a-h,o-z) implicit double precision(a-h,o-z)
include 'constants.F' include '../include/constants.F'
! pi=dacos(-1.d0) ! pi=dacos(-1.d0)
ichange=1 ichange=1
factor=1.d0 factor=1.d0

2
src/Utils/one_e_integration.irp.f
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@ -34,7 +34,7 @@ end
subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap) subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap)
implicit none implicit none
include 'constants.F' include 'include/constants.F'
integer, intent(in) :: dim integer, intent(in) :: dim
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
double precision, intent(in) :: alpha, beta, gama ! exponents double precision, intent(in) :: alpha, beta, gama ! exponents