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* Fix undefined varialbe in nabla-rinv integral
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* Add integral < i | nabla-rinv | j >
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@sunqm
sunqm committed Jul 3, 2019
1 parent 1e56258 commit 60539d0
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2 changes: 1 addition & 1 deletion CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
cmake_minimum_required (VERSION 2.6)
project (qcint C)
set(qcint_VERSION "3.0.17")
set(qcint_VERSION "3.0.18")
set(qcint_SOVERSION "3")

if ("${CMAKE_BUILD_TYPE}" STREQUAL "")
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3 changes: 3 additions & 0 deletions ChangeLog
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Original file line number Diff line number Diff line change
@@ -1,3 +1,6 @@
Version 3.0.18 (2019-07-02):
* Fix undefined varialbe in nabla-rinv integral
* Add integral < i | nabla-rinv | j >
Version 3.0.17 (2019-04-29):
* 3c2e and 2c2e integrals for Gaussian type geminals
Version 3.0.16 (2019-03-21):
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4 changes: 2 additions & 2 deletions README.md
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Original file line number Diff line number Diff line change
Expand Up @@ -3,9 +3,9 @@ qcint (quick libcint)

An optimized libcint branch for X86 platform

version 3.0.17
version 3.0.18

2019-04-29
2019-07-02


What is qcint
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3 changes: 2 additions & 1 deletion scripts/auto_intor.cl
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Original file line number Diff line number Diff line change
Expand Up @@ -43,6 +43,8 @@
'("int1e_ggkin" (.5 \| g g p dot p \|))
'("int1e_ggnuc" ( \| g g nuc \|))
'("int1e_grjxp" ( \| g r cross p \|))
'("int1e_rinv" (\| rinv \|))
'("int1e_drinv" (\| nabla-rinv \|))
)

(gen-cint "intor2.c"
Expand Down Expand Up @@ -125,7 +127,6 @@
'("int1e_kinip" (.5 \| p dot p nabla))
'("int1e_ipnuc" (nabla \| nuc \|))
'("int1e_iprinv" (nabla \| rinv \|))
'("int1e_rinv" (\| rinv \|))
'("int1e_ipspnucsp" (nabla sigma dot p \| nuc \| sigma dot p))
'("int1e_ipsprinvsp" (nabla sigma dot p \| rinv \| sigma dot p))
'("int1e_ippnucp" (p* nabla \| nuc dot p \|))
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128 changes: 58 additions & 70 deletions scripts/gen-code.cl
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Original file line number Diff line number Diff line change
Expand Up @@ -393,6 +393,14 @@
(format nil "&c2s_sph_~a" sfx))
(t (format nil "&c2s_cart_~a" sfx))))

;;; g-intermediates are g0, g1, g2, ...
(defun num-g-intermediates (tot-bits op i-len j-len)
(if (and (intersection *act-left-right* op)
; nabla-rinv is the last one in the operation list
(<= (+ i-len (length op) j-len) 1))
(ash 1 tot-bits)
(1- (ash 1 tot-bits))))

;!!! Be very cautious of the reverse on i-operators and k operators!
;!!! When multiple tensor components (>= rank 2) provided by the operators
;!!! on bra functions, the ordering of the multiple tensor components are
Expand All @@ -417,7 +425,7 @@ int nfc = nf * ~a;~%" goutinc)
DECLARE_GOUT;
double *RESTRICT g0 = g;~%")
(loop
for i in (range (1- (ash 1 tot-bits))) do
for i in (range (num-g-intermediates tot-bits op i-len j-len)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout (append op ket-j) "j")
Expand Down Expand Up @@ -462,7 +470,7 @@ double *gout1 = gout + nfc*SIMDD;~%" goutinc)
(format fout "int ix, iy, iz, ia, n, i;
double *RESTRICT g0 = g;~%")
(loop
for i in (range (1- (ash 1 tot-bits))) do
for i in (range (num-g-intermediates tot-bits op i-len j-len)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout (append op ket-j) "j")
Expand Down Expand Up @@ -518,11 +526,9 @@ int nfc = nf * ~a;~%" goutinc)
int ix, iy, iz, n, i;
DECLARE_GOUT;
double *RESTRICT g0 = g;~%")
(if (member 'nabla-rinv raw-infix)
(loop for i in (range (ash 1 tot-bits)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(loop for i in (range (1- (ash 1 tot-bits))) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i)))
(loop
for i in (range (num-g-intermediates tot-bits op i-len j-len)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout (append op ket-j) "j")
(dump-declare-giao-ij fout bra-i (append op ket-j))
Expand Down Expand Up @@ -593,10 +599,10 @@ for (i = 0; i < nrys_roots; i++) {~%" (expt 3 tot-bits))
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {~%" intname)
(format fout envs-common)
(when (member 'g raw-infix)
(format fout "int i, nout;
int counts[4];~%")
(when (or (member 'g bra-i) (member 'g ket-j))
(format fout "if (out != NULL && envs.shls[0] == envs.shls[1]) {
int i, nout;
int counts[4];
counts[0] = envs.nfi * envs.x_ctr[0];
counts[1] = envs.nfj * envs.x_ctr[1];
counts[2] = 1;
Expand All @@ -613,10 +619,10 @@ return 0; }~%")))
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {~%" intname)
(format fout envs-common)
(when (member 'g raw-infix)
(format fout "int i, nout;
int counts[4];~%")
(when (or (member 'g bra-i) (member 'g ket-j))
(format fout "if (out != NULL && envs.shls[0] == envs.shls[1]) {
int i, nout;
int counts[4];
counts[0] = (envs.i_l*2+1) * envs.x_ctr[0];
counts[1] = (envs.j_l*2+1) * envs.x_ctr[1];
counts[2] = 1;
Expand All @@ -633,10 +639,10 @@ return 0; }~%")))
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {~%" intname)
(format fout envs-common)
(when (member 'g raw-infix)
(format fout "int i, nout;
int counts[4];~%")
(when (or (member 'g bra-i) (member 'g ket-j))
(format fout "if (out != NULL && envs.shls[0] == envs.shls[1]) {
int i, nout;
int counts[4];
counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas);
counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas);
counts[2] = 1;
Expand Down Expand Up @@ -799,11 +805,9 @@ int nfc = nf * ~a;~%" goutinc)
int ix, iy, iz, i, n;
DECLARE_GOUT;
double *RESTRICT g0 = g;~%")
(if (intersection *act-left-right* op)
(loop for i in (range (ash 1 tot-bits)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(loop for i in (range (1- (ash 1 tot-bits))) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i)))
(loop
for i in (range (num-g-intermediates tot-bits op i-len j-len)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout ket-j "j")
(dump-declare-dri-for-rc fout bra-k "k")
Expand Down Expand Up @@ -869,11 +873,9 @@ double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) {~%" intname)
int nrys_roots = envs->nrys_roots;
int ix, iy, iz, i, n;
double *RESTRICT g0 = g;~%")
(if (intersection *act-left-right* op)
(loop for i in (range (ash 1 tot-bits)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(loop for i in (range (1- (ash 1 tot-bits))) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i)))
(loop
for i in (range (num-g-intermediates tot-bits op i-len j-len)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout ket-j "j")
(dump-declare-dri-for-rc fout bra-k "k")
Expand Down Expand Up @@ -1075,11 +1077,9 @@ int nfc = nf * ~a;~%" goutinc)
int ix, iy, iz, i, n;
DECLARE_GOUT;
double *RESTRICT g0 = g;~%")
(if (intersection *act-left-right* op)
(loop for i in (range (ash 1 tot-bits)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(loop for i in (range (1- (ash 1 tot-bits))) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i)))
(loop
for i in (range (num-g-intermediates tot-bits op i-len j-len)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout ket-j "j")
(dump-declare-dri-for-rc fout bra-k "k")
Expand Down Expand Up @@ -1129,11 +1129,9 @@ double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) {~%" intname)
int nrys_roots = envs->nrys_roots;
int ix, iy, iz, i, n;
double *RESTRICT g0 = g;~%")
(if (intersection *act-left-right* op)
(loop for i in (range (ash 1 tot-bits)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(loop for i in (range (1- (ash 1 tot-bits))) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i)))
(loop
for i in (range (num-g-intermediates tot-bits op i-len j-len)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout ket-j "j")
(dump-declare-dri-for-rc fout bra-k "k")
Expand Down Expand Up @@ -1210,10 +1208,10 @@ for (ix = 0; ix < envs->g_size * 3 * SIMDD; ix++) {g~a[ix] += g~a[ix];}~%"))
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {~%" intname)
(format fout envs-common)
(when (member 'g raw-infix)
(format fout "int i, nout;
int counts[4];~%")
(when (or (member 'g bra-i) (member 'g ket-j))
(format fout "if (out != NULL && envs.shls[0] == envs.shls[1]) {
int i, nout;
int counts[4];
counts[0] = envs.nfi * envs.x_ctr[0];
counts[1] = envs.nfj * envs.x_ctr[1];
counts[2] = envs.nfk * envs.x_ctr[2];
Expand All @@ -1229,10 +1227,10 @@ return 0; }~%")))
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {~%" intname)
(format fout envs-common)
(when (member 'g raw-infix)
(format fout "int i, nout;
int counts[4];~%")
(when (or (member 'g bra-i) (member 'g ket-j))
(format fout "if (out != NULL && envs.shls[0] == envs.shls[1]) {
int i, nout;
int counts[4];
counts[0] = (envs.i_l*2+1) * envs.x_ctr[0];
counts[1] = (envs.j_l*2+1) * envs.x_ctr[1];
counts[2] = (envs.k_l*2+1) * envs.x_ctr[2];
Expand All @@ -1248,10 +1246,10 @@ return 0; }~%")))
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {~%" intname)
(format fout envs-common)
(when (member 'g raw-infix)
(format fout "int i, nout;
int counts[4];~%")
(when (or (member 'g bra-i) (member 'g ket-j))
(format fout "if (out != NULL && envs.shls[0] == envs.shls[1]) {
int i, nout;
int counts[4];
counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas);
counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas);
counts[2] = (envs.k_l*2+1) * envs.x_ctr[2];
Expand Down Expand Up @@ -1287,11 +1285,9 @@ int nfc = nf * ~a;~%" goutinc)
int ix, iy, iz, i, n;
DECLARE_GOUT;
double *RESTRICT g0 = g;~%")
(if (intersection *act-left-right* op)
(loop for i in (range (ash 1 tot-bits)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(loop for i in (range (1- (ash 1 tot-bits))) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i)))
(loop
for i in (range (num-g-intermediates tot-bits op i-len 0)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout bra-k "k")
(if (intersection *act-left-right* op)
Expand Down Expand Up @@ -1335,11 +1331,9 @@ double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) {~%" intname)
int nrys_roots = envs->nrys_roots;
int ix, iy, iz, i, n;
double *RESTRICT g0 = g;~%")
(if (intersection *act-left-right* op)
(loop for i in (range (ash 1 tot-bits)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(loop for i in (range (1- (ash 1 tot-bits))) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i)))
(loop
for i in (range (num-g-intermediates tot-bits op i-len 0)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout bra-k "k")
(if (intersection *act-left-right* op)
Expand Down Expand Up @@ -1448,11 +1442,9 @@ int nfc = nf * ~a;~%" goutinc)
(format fout "int ix, iy, iz, n;
DECLARE_GOUT;
double *RESTRICT g0 = g;~%")
(if (intersection *act-left-right* op)
(loop for i in (range (ash 1 tot-bits)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(loop for i in (range (1- (ash 1 tot-bits))) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i)))
(loop
for i in (range (num-g-intermediates tot-bits op i-len j-len)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout (append op ket-j) "j")
(dump-declare-dri-for-rc fout bra-k "k")
Expand Down Expand Up @@ -1501,11 +1493,9 @@ int nfc = nf * ~a;
double *gout1 = gout + nfc*SIMDD;~%" goutinc)
(format fout "int ix, iy, iz, ia, n, i;
double *RESTRICT g0 = g;~%")
(if (intersection *act-left-right* op)
(loop for i in (range (ash 1 tot-bits)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(loop for i in (range (1- (ash 1 tot-bits))) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i)))
(loop
for i in (range (num-g-intermediates tot-bits op i-len j-len)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout (append op ket-j) "j")
(dump-declare-dri-for-rc fout bra-k "k")
Expand Down Expand Up @@ -1564,11 +1554,9 @@ int nfc = nf * ~a;~%" goutinc)
(format fout "int ix, iy, iz, ia, n, i;
DECLARE_GOUT;
double *RESTRICT g0 = g;~%")
(if (intersection *act-left-right* op)
(loop for i in (range (ash 1 tot-bits)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(loop for i in (range (1- (ash 1 tot-bits))) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i)))
(loop
for i in (range (num-g-intermediates tot-bits op i-len j-len)) do
(format fout "double *RESTRICT g~a = g~a + envs->g_size * 3 * SIMDD;~%" (1+ i) i))
(dump-declare-dri-for-rc fout bra-i "i")
(dump-declare-dri-for-rc fout (append op ket-j) "j")
(dump-declare-dri-for-rc fout bra-k "k")
Expand Down Expand Up @@ -1641,10 +1629,10 @@ for (i = 0; i < nrys_roots; i++) {~%" (expt 3 tot-bits))
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {~%" intname)
(format fout envs-common)
(when (member 'g raw-infix)
(format fout "int i, nout;
int counts[4];~%")
(when (or (member 'g bra-i) (member 'g ket-j))
(format fout "if (out != NULL && envs.shls[0] == envs.shls[1]) {
int i, nout;
int counts[4];
counts[0] = envs.nfi * envs.x_ctr[0];
counts[1] = envs.nfj * envs.x_ctr[1];
counts[2] = envs.nfk * envs.x_ctr[2];
Expand All @@ -1660,10 +1648,10 @@ return 0; }~%")))
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {~%" intname)
(format fout envs-common)
(when (member 'g raw-infix)
(format fout "int i, nout;
int counts[4];~%")
(when (or (member 'g bra-i) (member 'g ket-j))
(format fout "if (out != NULL && envs.shls[0] == envs.shls[1]) {
int i, nout;
int counts[4];
counts[0] = (envs.i_l*2+1) * envs.x_ctr[0];
counts[1] = (envs.j_l*2+1) * envs.x_ctr[1];
counts[2] = (envs.k_l*2+1) * envs.x_ctr[2];
Expand All @@ -1679,10 +1667,10 @@ return 0; }~%")))
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {~%" intname)
(format fout envs-common)
(when (member 'g raw-infix)
(format fout "int i, nout;
int counts[4];~%")
(when (or (member 'g bra-i) (member 'g ket-j))
(format fout "if (out != NULL && envs.shls[0] == envs.shls[1]) {
int i, nout;
int counts[4];
counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas);
counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas);
counts[2] = (envs.k_l*2+1) * envs.x_ctr[2];
Expand Down
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