mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-22 18:57:31 +02:00
Fixed bug in FCI
This commit is contained in:
Manu
parent
a282c8d4ae
commit
ce7ee6cc6f
@ -1,35 +1,35 @@
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data = {
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data = {
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@ -56,12 +56,12 @@ data = {
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@ -76,7 +76,7 @@ data = {
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@ -88,8 +88,8 @@ data = {
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@ -104,7 +104,7 @@ data = {
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@ -112,28 +112,28 @@ data = {
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@ -164,16 +164,16 @@ data = {
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@ -188,48 +188,48 @@ data = {
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|
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|
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@ -244,52 +244,52 @@ data = {
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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||||||
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|
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|
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|
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||||||
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|
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||||||
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|
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|
||||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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'FCl+.ezfio' : {
|
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|
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|
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'closed EE 1' : 45.5103563743772,
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@ -312,148 +312,148 @@ data = {
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'closed EE 2' : 32.0919605510040,
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'closed EE 2' : 32.0919605510040,
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|
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'closed EE 2' : 147.731176556554,
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|
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||||||
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||||||
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|||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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|||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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|||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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|||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
@ -601,27 +601,27 @@ data = {
|
|||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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|||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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|
||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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|
||||||
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||||||
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|
||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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|
||||||
}
|
}
|
||||||
|
|||||||
@ -54,10 +54,13 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
|
`cis_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
|
||||||
|
Bitmask to include all possible single excitations from Hartree-Fock
|
||||||
|
|
||||||
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
|
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
|
||||||
Bitmask to include all possible MOs
|
Bitmask to include all possible MOs
|
||||||
|
|
||||||
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L88>`_
|
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L100>`_
|
||||||
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
|
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
|
||||||
3rd index is :
|
3rd index is :
|
||||||
* 1 : hole for single exc
|
* 1 : hole for single exc
|
||||||
@ -67,28 +70,28 @@ Documentation
|
|||||||
* 5 : hole for 2dn exc of double
|
* 5 : hole for 2dn exc of double
|
||||||
* 6 : particle for 2dn exc of double
|
* 6 : particle for 2dn exc of double
|
||||||
|
|
||||||
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
|
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L44>`_
|
||||||
Hartree Fock bit mask
|
Hartree Fock bit mask
|
||||||
|
|
||||||
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L174>`_
|
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L186>`_
|
||||||
Current bitmask for the generators
|
Current bitmask for the generators
|
||||||
|
|
||||||
`i_bitmask_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L182>`_
|
`i_bitmask_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L194>`_
|
||||||
Current bitmask for the reference
|
Current bitmask for the reference
|
||||||
|
|
||||||
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L58>`_
|
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_
|
||||||
Number of bitmasks for generators
|
Number of bitmasks for generators
|
||||||
|
|
||||||
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
|
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
|
||||||
Number of 64-bit integers needed to represent determinants as binary strings
|
Number of 64-bit integers needed to represent determinants as binary strings
|
||||||
|
|
||||||
`n_reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L122>`_
|
`n_reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L134>`_
|
||||||
Number of bitmasks for reference
|
Number of bitmasks for reference
|
||||||
|
|
||||||
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L50>`_
|
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L62>`_
|
||||||
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
||||||
|
|
||||||
`reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L152>`_
|
`reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L164>`_
|
||||||
Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference)
|
Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference)
|
||||||
|
|
||||||
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_
|
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_
|
||||||
|
|||||||
@ -23,7 +23,7 @@ BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ]
|
|||||||
if (.not.associated(H_apply_buffer)) then
|
if (.not.associated(H_apply_buffer)) then
|
||||||
allocate(H_apply_buffer(0:nproc-1))
|
allocate(H_apply_buffer(0:nproc-1))
|
||||||
iproc = 0
|
iproc = 0
|
||||||
!$OMP PARALLEL PRIVATE(iproc) DEFAULT(NONE)
|
!$OMP PARALLEL PRIVATE(iproc) DEFAULT(NONE) &
|
||||||
!$OMP SHARED(H_apply_buffer,N_int,sze,N_states)
|
!$OMP SHARED(H_apply_buffer,N_int,sze,N_states)
|
||||||
!$ iproc = omp_get_thread_num()
|
!$ iproc = omp_get_thread_num()
|
||||||
H_apply_buffer(iproc)%N_det = 0
|
H_apply_buffer(iproc)%N_det = 0
|
||||||
|
|||||||
@ -375,7 +375,7 @@ subroutine $subroutine($params_main)
|
|||||||
$decls_main
|
$decls_main
|
||||||
|
|
||||||
integer :: i_generator, nmax
|
integer :: i_generator, nmax
|
||||||
double precision :: wall_0, wall_1
|
double precision :: wall_0, wall_1, wall_2
|
||||||
integer(omp_lock_kind) :: lck
|
integer(omp_lock_kind) :: lck
|
||||||
integer(bit_kind), allocatable :: mask(:,:,:)
|
integer(bit_kind), allocatable :: mask(:,:,:)
|
||||||
integer :: ispin, k
|
integer :: ispin, k
|
||||||
@ -385,12 +385,13 @@ subroutine $subroutine($params_main)
|
|||||||
|
|
||||||
nmax = ( N_det_generators/nproc ) *nproc
|
nmax = ( N_det_generators/nproc ) *nproc
|
||||||
call wall_time(wall_0)
|
call wall_time(wall_0)
|
||||||
|
call wall_time(wall_1)
|
||||||
|
|
||||||
|
|
||||||
!$ call omp_init_lock(lck)
|
!$ call omp_init_lock(lck)
|
||||||
IRP_IF I_LIKE_BUGS
|
IRP_IF I_LIKE_BUGS
|
||||||
!$OMP PARALLEL DEFAULT(SHARED) &
|
!$OMP PARALLEL DEFAULT(SHARED) &
|
||||||
!$OMP PRIVATE(i_generator,wall_1,ispin,k,mask)
|
!$OMP PRIVATE(i_generator,wall_2,ispin,k,mask)
|
||||||
allocate( mask(N_int,2,6) )
|
allocate( mask(N_int,2,6) )
|
||||||
!$OMP DO SCHEDULE(dynamic,4)
|
!$OMP DO SCHEDULE(dynamic,4)
|
||||||
do i_generator=1,nmax
|
do i_generator=1,nmax
|
||||||
@ -435,10 +436,10 @@ IRP_IF I_LIKE_BUGS
|
|||||||
i_generator $params_post)
|
i_generator $params_post)
|
||||||
endif
|
endif
|
||||||
!$ call omp_set_lock(lck)
|
!$ call omp_set_lock(lck)
|
||||||
call wall_time(wall_1)
|
call wall_time(wall_2)
|
||||||
$printout_always
|
$printout_always
|
||||||
if (wall_1 - wall_0 > 2.d0) then
|
if (wall_2 - wall_0 > 2.d0) then
|
||||||
wall_0 = wall_1
|
wall_0 = wall_2
|
||||||
$printout_now
|
$printout_now
|
||||||
endif
|
endif
|
||||||
!$ call omp_unset_lock(lck)
|
!$ call omp_unset_lock(lck)
|
||||||
@ -496,10 +497,10 @@ IRP_ENDIF
|
|||||||
mask(1,1,s_hole ), mask(1,1,s_part ), &
|
mask(1,1,s_hole ), mask(1,1,s_part ), &
|
||||||
i_generator $params_post)
|
i_generator $params_post)
|
||||||
endif
|
endif
|
||||||
call wall_time(wall_1)
|
call wall_time(wall_2)
|
||||||
$printout_always
|
$printout_always
|
||||||
if (wall_1 - wall_0 > 2.d0) then
|
if (wall_2 - wall_0 > 2.d0) then
|
||||||
wall_0 = wall_1
|
wall_0 = wall_2
|
||||||
$printout_now
|
$printout_now
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
|||||||
@ -161,61 +161,67 @@ Documentation
|
|||||||
`one_body_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L2>`_
|
`one_body_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L2>`_
|
||||||
Alpha and beta one-body density matrix for each state
|
Alpha and beta one-body density matrix for each state
|
||||||
|
|
||||||
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L81>`_
|
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L97>`_
|
||||||
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
||||||
|
|
||||||
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L99>`_
|
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L81>`_
|
||||||
|
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
||||||
|
|
||||||
|
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L108>`_
|
||||||
Weights in the state-average calculation of the density matrix
|
Weights in the state-average calculation of the density matrix
|
||||||
|
|
||||||
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
|
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L330>`_
|
||||||
Return an integer*8 corresponding to a determinant index for searching
|
Return an integer*8 corresponding to a determinant index for searching
|
||||||
|
|
||||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
|
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
|
||||||
Number of determinants in the wave function
|
Number of determinants in the wave function
|
||||||
|
|
||||||
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L48>`_
|
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L52>`_
|
||||||
Maximum number of determinants diagonalized my jacobi
|
Maximum number of determinants diagonalized my jacobi
|
||||||
|
|
||||||
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
||||||
Number of states to consider
|
Number of states to consider
|
||||||
|
|
||||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L216>`_
|
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L243>`_
|
||||||
Contribution of determinants to the state-averaged density
|
Contribution of determinants to the state-averaged density
|
||||||
|
|
||||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L237>`_
|
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L264>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L171>`_
|
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L188>`_
|
||||||
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
||||||
is empty
|
is empty
|
||||||
|
|
||||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L236>`_
|
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L263>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L267>`_
|
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L294>`_
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
o They are sorted by determinants interpreted as integers. Useful
|
o They are sorted by determinants interpreted as integers. Useful
|
||||||
to accelerate the search of a determinant
|
to accelerate the search of a determinant
|
||||||
|
|
||||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L84>`_
|
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L88>`_
|
||||||
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
||||||
is empty
|
is empty
|
||||||
|
|
||||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L66>`_
|
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L70>`_
|
||||||
Size of the psi_det/psi_coef arrays
|
Size of the psi_det/psi_coef arrays
|
||||||
|
|
||||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L235>`_
|
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L262>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L266>`_
|
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L293>`_
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
o They are sorted by determinants interpreted as integers. Useful
|
o They are sorted by determinants interpreted as integers. Useful
|
||||||
to accelerate the search of a determinant
|
to accelerate the search of a determinant
|
||||||
|
|
||||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L127>`_
|
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L139>`_
|
||||||
Reads the determinants from the EZFIO file
|
Reads the determinants from the EZFIO file
|
||||||
|
|
||||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L318>`_
|
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L345>`_
|
||||||
|
Save the wave function into the EZFIO file
|
||||||
|
|
||||||
|
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L354>`_
|
||||||
Save the wave function into the EZFIO file
|
Save the wave function into the EZFIO file
|
||||||
|
|
||||||
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
|
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
|
||||||
@ -310,6 +316,9 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
to repeat the excitations
|
to repeat the excitations
|
||||||
|
|
||||||
|
`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/parameters.irp.f#L1>`_
|
||||||
|
If true, read the wave function from the EZFIO file
|
||||||
|
|
||||||
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
|
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
|
||||||
Returns <S^2>
|
Returns <S^2>
|
||||||
|
|
||||||
@ -322,6 +331,12 @@ Documentation
|
|||||||
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
|
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
`save_dets_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L37>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_natorb.irp.f#L1>`_
|
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_natorb.irp.f#L1>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|||||||
@ -12,6 +12,5 @@ BEGIN_PROVIDER [ logical , read_wf ]
|
|||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
endif
|
endif
|
||||||
!call write_i(output_determinants,read_wf,' computes the PT2 at the end of the selection ')
|
!call write_i(output_determinants,read_wf,' computes the PT2 at the end of the selection ')
|
||||||
ASSERT (read_wf > 0)
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -34,4 +34,6 @@ subroutine save_dets_qmcchem
|
|||||||
deallocate(occ)
|
deallocate(occ)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
program save_for_qmc
|
||||||
|
call save_dets_qmcchem
|
||||||
|
end
|
||||||
|
|||||||
@ -10,6 +10,16 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
|
`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L19>`_
|
||||||
|
if True then compute the PT2 when the selection process is finished
|
||||||
|
|
||||||
|
`n_det_max_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L1>`_
|
||||||
|
Max number od determinants in the wave function
|
||||||
|
|
||||||
|
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L37>`_
|
||||||
|
The selection process stops when the largest PT2 (for all the states) is lower than pt2_max
|
||||||
|
in absolute value
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
|
|||||||
@ -15,8 +15,10 @@ program cisd
|
|||||||
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
||||||
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
||||||
if (N_det > n_det_max_fci) then
|
if (N_det > n_det_max_fci) then
|
||||||
|
psi_det = psi_det_sorted
|
||||||
|
psi_coef = psi_coef_sorted
|
||||||
N_det = n_det_max_fci
|
N_det = n_det_max_fci
|
||||||
touch N_det
|
soft_touch N_det psi_det psi_coef
|
||||||
endif
|
endif
|
||||||
call diagonalize_CI
|
call diagonalize_CI
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
|
|||||||
@ -30,7 +30,6 @@ BEGIN_PROVIDER [ logical , do_pt2_end ]
|
|||||||
do_pt2_end = .True.
|
do_pt2_end = .True.
|
||||||
endif
|
endif
|
||||||
!call write_i(output_full_ci,do_pt2_end,' computes the PT2 at the end of the selection ')
|
!call write_i(output_full_ci,do_pt2_end,' computes the PT2 at the end of the selection ')
|
||||||
ASSERT (do_pt2_end > 0)
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -14,7 +14,6 @@ BEGIN_PROVIDER [ double precision, threshold_generators ]
|
|||||||
else
|
else
|
||||||
threshold_generators = 0.99d0
|
threshold_generators = 0.99d0
|
||||||
endif
|
endif
|
||||||
ASSERT (N_det > 0)
|
|
||||||
call write_double(output_Dets,threshold_generators,'Threshold on generators')
|
call write_double(output_Dets,threshold_generators,'Threshold on generators')
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -256,7 +256,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
|
|||||||
else
|
else
|
||||||
double precision, allocatable :: T(:,:), M(:,:)
|
double precision, allocatable :: T(:,:), M(:,:)
|
||||||
! F_ao = S C F_mo C^t S
|
! F_ao = S C F_mo C^t S
|
||||||
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
|
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
|
||||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||||
ao_overlap, size(ao_overlap,1), &
|
ao_overlap, size(ao_overlap,1), &
|
||||||
mo_coef, size(mo_coef,1), &
|
mo_coef, size(mo_coef,1), &
|
||||||
@ -291,7 +291,7 @@ subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
|
|||||||
|
|
||||||
double precision, allocatable :: T(:,:), M(:,:)
|
double precision, allocatable :: T(:,:), M(:,:)
|
||||||
! F_ao = S C F_mo C^t S
|
! F_ao = S C F_mo C^t S
|
||||||
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
|
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
|
||||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||||
ao_overlap, size(ao_overlap,1), &
|
ao_overlap, size(ao_overlap,1), &
|
||||||
mo_coef, size(mo_coef,1), &
|
mo_coef, size(mo_coef,1), &
|
||||||
|
|||||||
@ -119,6 +119,15 @@ Makefile.depend: Makefile
|
|||||||
|
|
||||||
include irpf90.make
|
include irpf90.make
|
||||||
|
|
||||||
|
# Check that there is no file named test.irp.f
|
||||||
|
ifeq (test.irp.f, $(wildcard test.irp.f))
|
||||||
|
$(info -------------------- Error --------------------)
|
||||||
|
$(info Having a file named test.irp.f is not allowed)
|
||||||
|
$(info because 'make test' should run the tests.)
|
||||||
|
$(info -----------------------------------------------)
|
||||||
|
$(error )
|
||||||
|
endif
|
||||||
|
|
||||||
test:
|
test:
|
||||||
DEBUG=1 make -j 1 -C tests
|
DEBUG=1 make -j 1 -C tests
|
||||||
|
|
||||||
|
|||||||
@ -45,13 +45,13 @@ Documentation
|
|||||||
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L1>`_
|
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L1>`_
|
||||||
Initial CPU and wall times when printing in the output files
|
Initial CPU and wall times when printing in the output files
|
||||||
|
|
||||||
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L50>`_
|
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L58>`_
|
||||||
Write a double precision value in output
|
Write a double precision value in output
|
||||||
|
|
||||||
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L65>`_
|
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L73>`_
|
||||||
Write an integer value in output
|
Write an integer value in output
|
||||||
|
|
||||||
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L34>`_
|
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L42>`_
|
||||||
Write a time stamp in the output for chronological reconstruction
|
Write a time stamp in the output for chronological reconstruction
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -14,7 +14,6 @@ BEGIN_PROVIDER [ double precision, threshold_selectors ]
|
|||||||
else
|
else
|
||||||
threshold_selectors = 0.99d0
|
threshold_selectors = 0.99d0
|
||||||
endif
|
endif
|
||||||
ASSERT (N_det > 0)
|
|
||||||
call write_double(output_Dets,threshold_selectors,'Threshold on selectors')
|
call write_double(output_Dets,threshold_selectors,'Threshold on selectors')
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -10,16 +10,36 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L169>`_
|
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L168>`_
|
||||||
Apply the rotation found by find_rotation
|
Apply the rotation found by find_rotation
|
||||||
|
|
||||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L150>`_
|
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L149>`_
|
||||||
Find A.C = B
|
Find A.C = B
|
||||||
|
|
||||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L96>`_
|
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L95>`_
|
||||||
Find C = A^-1
|
Find C = A^-1
|
||||||
|
|
||||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L181>`_
|
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
|
||||||
|
Diagonalize matrix H
|
||||||
|
.br
|
||||||
|
H is untouched between input and ouptut
|
||||||
|
.br
|
||||||
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||||
|
.br
|
||||||
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||||
|
.br
|
||||||
|
|
||||||
|
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L180>`_
|
||||||
|
Diagonalize matrix H
|
||||||
|
.br
|
||||||
|
H is untouched between input and ouptut
|
||||||
|
.br
|
||||||
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||||
|
.br
|
||||||
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||||
|
.br
|
||||||
|
|
||||||
|
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L310>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -52,7 +72,7 @@ Documentation
|
|||||||
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L10>`_
|
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L10>`_
|
||||||
If True, all the calculation is aborted
|
If True, all the calculation is aborted
|
||||||
|
|
||||||
`control_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L32>`_
|
`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L33>`_
|
||||||
What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
|
What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
|
||||||
|
|
||||||
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L18>`_
|
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L18>`_
|
||||||
@ -142,6 +162,9 @@ Documentation
|
|||||||
`all_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_
|
`all_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_
|
||||||
Dummy provider to provide all utils
|
Dummy provider to provide all utils
|
||||||
|
|
||||||
|
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L52>`_
|
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L52>`_
|
||||||
Binomial coefficients
|
Binomial coefficients
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user